Migrating hydrogen in 2,4,6-tri­amino­pyrimidin­ium(1+)_x hydrogen trioxo­fluoro­phosphate(−)_x monohydrate/2,4,6-tri­amino­pyrimidinium(2+)_1–x trioxo­fluoro­phosphate(2–)_1–x monohydrate (0.0 < x < 0.73) with changing temperature

The data of the title structure of 2,4,6-tri­amino­pyrimidinium(1+)_x hydrogen trioxo­fluoro­phosphate(1−)_x monohydrate/2,4,6-tri­amino­pyrimidinium(2+)_1−x tri­oxo­fluoro­phosphate(2−)_1−x monohydrate (0.0 < x < 0.73), with the sum formula C₄H₁₁FN₅O₄P, were collected in 10 K inter­vals between 290 and 150 K, as well as at 100 K. The most inter­esting feature is the presence of a moderate though still strong O—H...N/O...H—N hydrogen bond. Its bridging H atom was found to be disordered over two positions in the temperature inter­val 290–220 K, with the larger occupation towards the O atom. The occupation in the latter position decreased with decreasing temperature, though not monotonously. At 210 K and below, the difference electron-density maps showed just one maximum which was closer to the N atom. Though difference scanning calorimetry (DSC) revealed no anomaly in the inter­val 303–93 K, the dependence of the length of the unit-cell axes b and c on temperature showed a kink in the slope at about 190 K. The N...O distance of the mentioned hydrogen bond or the occupational parameter of the electron density of the disordered H atom indicate less pronounced anomalies for the temperatures 270 and 230 K. The cation and the anion, as well as the water mol­ecules, form layers which are parallel to (10) and which are inter­connected by O—H...N (in the inter­val 290–220 K), N—H...O and O—H...O hydrogen bonds of moderate strength. The layers are arranged into centrosymmetric double layers in which the F atoms are directed outwards. The layers are inter­connected by water–acid O—H...O hydrogen bonds, weak N—H...F inter­actions and π-electron ring...π-electron ring inter­actions. The dependence of P—F bond lengths on bonding properties of the trioxo­fluoro­phosphate or hydrogen trioxo­fluoro­phosphate anions is discussed. It has been recognized that a carbon-bonded F atom avoids participation in a hydrogen-bond pattern; however, this property seems to be also common to fluorine bonded to P, As and S, especially if an oxygen ligand is also present in a mol­ecule. The deposited material contains an overview of the determined structures with trioxo­fluoro­phosphate or hydrogen trioxo­fluoro­phosphate anions.

Computing details

For all structures, data collection: Bruker Instrument Service2 (Bruker, 2015); cell refinement: SAINT (Bruker, 2015); data reduction: SAINT; program(s) used to solve structure: SIR97 (Burla et al., 2015); program(s) used to refine structure: JANA2006 (Petříček et al., 2014); molecular graphics: DIAMOND (Brandenburg & Putz, 2005), PLATON (Spek, 2009), JANA2006; software used to prepare material for publication: JANA2006.

2,4,6-triaminopyrimidinium(1+) hydrogen trioxofluorophosphate(1-) (0.73) : 2,4,6-triaminopyrimidinium(2+) trioxofluorophosphate(2-) (0.27) monohydrate (I)

Crystal data

(C4N5H8)0.73(FO3HP)0.73. (C4N5H9)0.27(FO3P)0.27.(H2O)	F(000) = 1008
Mr = 243.1	The reflections taken into account for the refinement of the unit cell parameters fulfilled the condition I/σ(I)>20.
Monoclinic, C2/c	Dx = 1.625 Mg m^−3
Hall symbol: -C 2yc	Mo Kα radiation, λ = 0.71073 Å
a = 20.6578 (6) Å	Cell parameters from 6746 reflections
b = 8.9220 (2) Å	θ = 2.5–29.8°
c = 13.9144 (5) Å	µ = 0.30 mm^−1
β = 129.181 (1)°	T = 290 K
V = 1987.92 (11) Å^3	Plate, yellow
Z = 8	0.31 × 0.21 × 0.11 mm

Data collection

Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS diffractometer	2822 independent reflections
Radiation source: IµS micro-focus sealed tube	2091 reflections with I > 3σ(I)
Quazar Mo multilayer optic monochromator	Rint = 0.028
Detector resolution: 10.24 pixels mm^-1	θmax = 30.0°, θmin = 2.5°
ω and φ scans	h = −28→27
Absorption correction: multi-scan SADABS (Bruker, 2016)	k = −12→9
Tmin = 0.913, Tmax = 0.961	l = −18→19
8056 measured reflections

Refinement

Refinement on F^2	H atoms treated by a mixture of independent and constrained refinement
R[F > 3σ(F)] = 0.038	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0004I^2)
wR(F) = 0.086	(Δ/σ)max = 0.010
S = 1.83	Δρmax = 0.31 e Å^−3
2822 reflections	Δρmin = −0.32 e Å^−3
166 parameters	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
2 restraints	Extinction coefficient: 12600 (1800)
0 constraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
P1	0.35005 (2)	0.97095 (4)	0.50479 (4)	0.0293 (2)
O1	0.34474 (8)	1.12468 (13)	0.46099 (11)	0.0520 (7)
O2	0.28719 (6)	0.85900 (12)	0.41368 (9)	0.0369 (6)
O3	0.43982 (6)	0.91237 (13)	0.58195 (11)	0.0435 (6)
F1	0.33712 (7)	0.98545 (12)	0.60376 (10)	0.0562 (7)
C1	0.41895 (9)	0.51811 (16)	0.54565 (13)	0.0258 (7)
N1	0.47385 (7)	0.62982 (13)	0.60467 (10)	0.0268 (6)
C2	0.55689 (8)	0.59658 (16)	0.68698 (12)	0.0260 (7)
C3	0.58527 (9)	0.45046 (16)	0.70889 (13)	0.0297 (7)
H1c3	0.642124	0.429544	0.764652	0.0357*
C4	0.52794 (9)	0.33678 (16)	0.64679 (13)	0.0279 (7)
N2	0.44470 (8)	0.37352 (14)	0.56468 (11)	0.0282 (6)
H1n2	0.4079 (11)	0.3027 (19)	0.5255 (14)	0.0338*
N3	0.33838 (8)	0.54757 (16)	0.46820 (13)	0.0361 (7)
H1n3	0.3248 (11)	0.647 (2)	0.4580 (15)	0.0433*
H2n3	0.3025 (12)	0.475 (2)	0.4219 (16)	0.0433*
N4	0.60886 (9)	0.71232 (16)	0.74446 (13)	0.0386 (8)
H1n4	0.6652 (12)	0.694 (2)	0.8034 (16)	0.0463*
H2n4	0.5887 (12)	0.797 (2)	0.7284 (16)	0.0463*
N5	0.54767 (9)	0.19277 (16)	0.66165 (15)	0.0432 (9)
H1n5	0.6046 (13)	0.174 (2)	0.7186 (17)	0.0518*
H2n5	0.5082 (12)	0.124 (2)	0.6179 (16)	0.0518*
O1w	0.27264 (7)	0.82230 (13)	0.20384 (11)	0.0396 (7)
H1ow	0.2738 (12)	0.831 (2)	0.2641 (15)	0.0594*
H2ow	0.2422 (12)	0.7506 (19)	0.1587 (17)	0.0594*
H1o3	0.44933	0.804225	0.586807	0.079 (9)*	0.73 (4)
H1n1	0.455031	0.732814	0.586932	0.079 (9)*	0.27 (4)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
P1	0.0239 (2)	0.0218 (2)	0.0303 (2)	−0.00047 (15)	0.01142 (17)	−0.00004 (15)
O1	0.0399 (7)	0.0284 (6)	0.0501 (7)	−0.0046 (5)	0.0106 (6)	0.0096 (5)
O2	0.0260 (6)	0.0301 (6)	0.0377 (6)	−0.0040 (4)	0.0121 (5)	−0.0036 (5)
O3	0.0214 (6)	0.0279 (6)	0.0560 (7)	−0.0014 (5)	0.0125 (5)	−0.0075 (5)
F1	0.0639 (7)	0.0574 (7)	0.0570 (6)	0.0022 (6)	0.0429 (6)	−0.0076 (5)
C1	0.0222 (7)	0.0269 (7)	0.0256 (6)	−0.0003 (6)	0.0139 (6)	−0.0011 (6)
N1	0.0197 (6)	0.0245 (6)	0.0295 (6)	−0.0003 (5)	0.0123 (5)	−0.0023 (5)
C2	0.0209 (7)	0.0289 (7)	0.0262 (7)	−0.0007 (6)	0.0140 (6)	−0.0019 (6)
C3	0.0184 (7)	0.0302 (8)	0.0328 (7)	0.0021 (6)	0.0125 (6)	−0.0007 (6)
C4	0.0243 (7)	0.0277 (8)	0.0310 (7)	0.0028 (6)	0.0171 (6)	0.0008 (6)
N2	0.0220 (6)	0.0238 (6)	0.0311 (6)	−0.0026 (5)	0.0131 (5)	−0.0031 (5)
N3	0.0197 (6)	0.0279 (7)	0.0417 (7)	−0.0009 (5)	0.0104 (6)	−0.0042 (6)
N4	0.0226 (7)	0.0281 (7)	0.0483 (8)	−0.0031 (6)	0.0144 (6)	−0.0047 (6)
N5	0.0274 (7)	0.0256 (7)	0.0590 (9)	0.0010 (6)	0.0189 (7)	−0.0017 (6)
O1w	0.0330 (6)	0.0362 (7)	0.0401 (6)	−0.0007 (5)	0.0187 (5)	−0.0007 (5)

Geometric parameters (Å, º)

P1—O1	1.4765 (13)	C3—C4	1.3729 (19)
P1—O2	1.4870 (10)	C4—N2	1.3738 (18)
P1—O3	1.5327 (12)	C4—N5	1.324 (2)
P1—F1	1.5651 (18)	N2—H1n2	0.866 (16)
O3—H1o3	0.9784 (11)	N3—H1n3	0.910 (19)
C1—N1	1.3331 (17)	N3—H2n3	0.881 (16)
C1—N2	1.3562 (19)	N4—H1n4	0.919 (18)
C1—N3	1.3168 (19)	N4—H2n4	0.82 (2)
N1—C2	1.3639 (17)	N5—H1n5	0.93 (2)
N1—H1n1	0.9670 (12)	N5—H2n5	0.887 (18)
C2—C3	1.382 (2)	O1w—H1ow	0.83 (3)
C2—N4	1.3317 (19)	O1w—H2ow	0.837 (16)
C3—H1c3	0.93	H1ow—H2ow	1.37 (3)
O1—P1—O2	118.36 (6)	H1c3—C3—C4	120.62
O1—P1—O3	110.33 (8)	C3—C4—N2	118.42 (13)
O1—P1—F1	106.07 (8)	C3—C4—N5	124.09 (13)
O2—P1—O3	112.75 (7)	N2—C4—N5	117.49 (13)
O2—P1—F1	105.25 (8)	C1—N2—C4	121.32 (12)
O3—P1—F1	102.44 (8)	C1—N2—H1n2	119.4 (11)
P1—O3—H1o3	119.07 (9)	C4—N2—H1n2	119.2 (11)
P1—O3—H1n1	118.79 (7)	C1—N3—H1n3	115.2 (11)
N1—C1—N2	120.98 (12)	C1—N3—H2n3	119.8 (13)
N1—C1—N3	119.90 (13)	H1n3—N3—H2n3	124.2 (15)
N2—C1—N3	119.12 (13)	C2—N4—H1n4	119.1 (11)
C1—N1—C2	118.95 (12)	C2—N4—H2n4	118.1 (12)
C1—N1—H1o3	124.51 (10)	H1n4—N4—H2n4	122.7 (16)
C1—N1—H1n1	120.32 (11)	C4—N5—H1n5	114.2 (12)
C2—N1—H1o3	116.55 (9)	C4—N5—H2n5	120.4 (12)
C2—N1—H1n1	120.69 (12)	H1n5—N5—H2n5	125.4 (17)
N1—C2—C3	121.57 (12)	H1ow—O1w—H2ow	111 (2)
N1—C2—N4	116.41 (13)	O3—H1o3—N1	174.75 (6)
C3—C2—N4	122.02 (12)	O3—H1o3—H1n1	176.77 (9)
C2—C3—H1c3	120.62	O3—H1n1—N1	169.43 (6)
C2—C3—C4	118.75 (13)	N1—H1n1—H1o3	168.08 (6)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N2—H1n2···O1^i	0.866 (16)	1.885 (17)	2.7405 (16)	169.3 (15)
N3—H1n3···O2	0.910 (19)	1.993 (18)	2.8984 (17)	173.1 (16)
N3—H2n3···O1w^ii	0.881 (16)	1.976 (16)	2.8448 (17)	169 (3)
N4—H1n4···O2^iii	0.919 (18)	2.01 (2)	2.9257 (17)	172 (2)
N4—H2n4···F1^iv	0.82 (2)	2.472 (18)	2.9438 (18)	117.6 (12)
N5—H1n5···O1w^v	0.93 (2)	2.03 (2)	2.919 (2)	159 (2)
N5—H2n5···O3^i	0.887 (18)	2.22 (2)	3.0545 (19)	157.5 (17)
O1w—H1ow···O2	0.83 (3)	1.94 (2)	2.759 (2)	175 (2)
O1w—H2ow···O1^ii	0.837 (16)	1.866 (16)	2.6873 (15)	166.8 (17)
O3—H1o3···N1	0.9784 (11)	1.6064 (12)	2.5822 (16)	174.75 (6)
N1—H1n1···O3	0.9670 (12)	1.6255 (11)	2.5822 (16)	169.43 (6)

Symmetry codes: (i) x, y−1, z; (ii) −x+1/2, y−1/2, −z+1/2; (iii) x+1/2, −y+3/2, z+1/2; (iv) −x+1, y, −z+3/2; (v) −x+1, −y+1, −z+1.

2,4,6-triaminopyrimidinium(1+) hydrogen trioxofluorophosphate(1-) (0.70) : 2,4,6-triaminopyrimidinium(2+) trioxofluorophosphate(2-) (0.30) monohydrate (II)

Crystal data

(C4N5H8)0.70(FO3HP)0.70. (C4N5H9)0.30(FO3P)0.30.(H2O)	F(000) = 1008
Mr = 243.1	The reflections taken into account for the refinement of the unit cell parameters fulfilled the condition I/σ(I)>20.
Monoclinic, C2/c	Dx = 1.628 Mg m^−3
Hall symbol: -C 2yc	Mo Kα radiation, λ = 0.71073 Å
a = 20.6416 (7) Å	Cell parameters from 8158 reflections
b = 8.9068 (2) Å	θ = 2.5–30.0°
c = 13.9075 (5) Å	µ = 0.30 mm^−1
β = 129.118 (1)°	T = 280 K
V = 1983.77 (11) Å^3	Plate, yellow
Z = 8	0.31 × 0.21 × 0.11 mm

Data collection

Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS diffractometer	2784 independent reflections
Radiation source: IµS micro-focus sealed tube	2095 reflections with I > 3σ(I)
Quazar Mo multilayer optic monochromator	Rint = 0.026
Detector resolution: 10.24 pixels mm^-1	θmax = 30.0°, θmin = 2.5°
ω and φ scans	h = −28→26
Absorption correction: multi-scan SADABS (Bruker, 2016)	k = −12→9
Tmin = 0.918, Tmax = 0.959	l = −18→19
8158 measured reflections

Refinement

Refinement on F^2	H atoms treated by a mixture of independent and constrained refinement
R[F > 3σ(F)] = 0.036	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0004I^2)
wR(F) = 0.087	(Δ/σ)max = 0.011
S = 1.93	Δρmax = 0.30 e Å^−3
2784 reflections	Δρmin = −0.28 e Å^−3
166 parameters	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
2 restraints	Extinction coefficient: 13000 (2000)
0 constraints

Special details

Refinement. The positions of the atoms H1n1 and H1o3 were determined from the inspection of the difference electron map which has a single peak with a slight dumb-bell profile. The positions of these hydrogen atoms were fixed and their displacement parameters reined as equal. The occupational parameters of these hydrogens were refined under the condition that their sum equalled to 1. The diffractions 3 3 0, 3 3 2 for which |I_obs - I_calc|/σ(I) > 15 were discarded from the refinement.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
P1	0.35012 (2)	0.97085 (4)	0.50498 (3)	0.0284 (2)
O1	0.34455 (7)	1.12463 (12)	0.46061 (10)	0.0502 (7)
O2	0.28712 (6)	0.85856 (11)	0.41388 (8)	0.0354 (6)
O3	0.43989 (6)	0.91219 (12)	0.58211 (10)	0.0419 (6)
F1	0.33693 (7)	0.98570 (12)	0.60370 (9)	0.0540 (7)
C1	0.41887 (8)	0.51755 (15)	0.54546 (12)	0.0251 (6)
N1	0.47381 (7)	0.62972 (13)	0.60474 (10)	0.0262 (6)
C2	0.55701 (8)	0.59636 (16)	0.68714 (11)	0.0253 (7)
C3	0.58558 (9)	0.45019 (15)	0.70922 (12)	0.0290 (7)
H1c3	0.642428	0.429301	0.765131	0.0348*
C4	0.52803 (9)	0.33606 (16)	0.64661 (12)	0.0274 (7)
N2	0.44462 (7)	0.37312 (13)	0.56457 (10)	0.0277 (6)
H1n2	0.4084 (11)	0.3018 (19)	0.5259 (13)	0.0332*
N3	0.33818 (8)	0.54729 (15)	0.46808 (12)	0.0349 (6)
H1n3	0.3245 (11)	0.646 (2)	0.4569 (14)	0.0419*
H2n3	0.3021 (12)	0.4713 (19)	0.4211 (15)	0.0419*
N4	0.60884 (8)	0.71259 (15)	0.74479 (12)	0.0374 (7)
H1n4	0.6643 (12)	0.695 (2)	0.8034 (15)	0.0449*
H2n4	0.5891 (12)	0.799 (2)	0.7283 (14)	0.0449*
N5	0.54779 (9)	0.19229 (15)	0.66165 (13)	0.0423 (8)
H1n5	0.6042 (13)	0.171 (2)	0.7177 (16)	0.0507*
H2n5	0.5096 (12)	0.120 (2)	0.6211 (15)	0.0507*
O1w	0.27266 (7)	0.82237 (13)	0.20415 (10)	0.0381 (6)
H1ow	0.2739 (13)	0.832 (2)	0.2651 (14)	0.0572*
H2ow	0.2417 (12)	0.7496 (19)	0.1590 (16)	0.0572*
H1o3	0.451271	0.807383	0.592221	0.074 (8)*	0.70 (4)
H1n1	0.451555	0.737011	0.581017	0.074 (8)*	0.30 (4)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
P1	0.0223 (2)	0.0216 (2)	0.0295 (2)	−0.00060 (14)	0.01058 (15)	−0.00004 (13)
O1	0.0388 (7)	0.0279 (6)	0.0479 (6)	−0.0046 (5)	0.0102 (5)	0.0089 (5)
O2	0.0242 (5)	0.0287 (6)	0.0369 (5)	−0.0040 (4)	0.0114 (5)	−0.0032 (4)
O3	0.0207 (5)	0.0271 (6)	0.0535 (6)	−0.0011 (4)	0.0119 (5)	−0.0065 (5)
F1	0.0608 (7)	0.0557 (7)	0.0539 (6)	0.0014 (5)	0.0402 (6)	−0.0080 (5)
C1	0.0203 (6)	0.0272 (7)	0.0251 (6)	−0.0001 (5)	0.0130 (5)	−0.0008 (5)
N1	0.0183 (6)	0.0247 (6)	0.0284 (5)	0.0003 (4)	0.0113 (5)	−0.0016 (4)
C2	0.0199 (6)	0.0281 (7)	0.0259 (6)	−0.0004 (5)	0.0135 (5)	−0.0017 (5)
C3	0.0181 (6)	0.0297 (8)	0.0317 (7)	0.0023 (5)	0.0121 (6)	−0.0004 (5)
C4	0.0233 (7)	0.0275 (7)	0.0301 (6)	0.0027 (5)	0.0163 (6)	0.0005 (5)
N2	0.0201 (6)	0.0244 (6)	0.0302 (6)	−0.0018 (4)	0.0119 (5)	−0.0028 (4)
N3	0.0188 (6)	0.0276 (7)	0.0399 (6)	−0.0007 (5)	0.0098 (5)	−0.0039 (5)
N4	0.0210 (6)	0.0278 (7)	0.0465 (7)	−0.0027 (5)	0.0132 (6)	−0.0041 (6)
N5	0.0266 (7)	0.0253 (7)	0.0574 (9)	0.0018 (5)	0.0181 (7)	−0.0005 (6)
O1w	0.0309 (6)	0.0355 (6)	0.0383 (6)	−0.0007 (5)	0.0171 (5)	−0.0008 (5)

Geometric parameters (Å, º)

P1—O1	1.4767 (12)	C3—C4	1.3774 (19)
P1—O2	1.4892 (9)	C4—N2	1.3770 (18)
P1—O3	1.5327 (11)	C4—N5	1.320 (2)
P1—F1	1.5646 (17)	N2—H1n2	0.863 (16)
O3—H1o3	0.9511 (11)	N3—H1n3	0.910 (18)
C1—N1	1.3357 (17)	N3—H2n3	0.909 (16)
C1—N2	1.3527 (18)	N4—H1n4	0.907 (18)
C1—N3	1.3194 (18)	N4—H2n4	0.83 (2)
N1—C2	1.3665 (17)	N5—H1n5	0.92 (2)
N1—H1n1	1.0207 (11)	N5—H2n5	0.890 (18)
C2—C3	1.381 (2)	O1w—H1ow	0.84 (3)
C2—N4	1.3329 (18)	O1w—H2ow	0.847 (16)
C3—H1c3	0.93	H1ow—H2ow	1.39 (3)
O1—P1—O2	118.13 (5)	H1c3—C3—C4	120.72
O1—P1—O3	110.46 (8)	C3—C4—N2	118.40 (13)
O1—P1—F1	106.11 (8)	C3—C4—N5	123.97 (13)
O2—P1—O3	112.81 (6)	N2—C4—N5	117.62 (12)
O2—P1—F1	105.15 (8)	C1—N2—C4	121.44 (11)
O3—P1—F1	102.56 (7)	C1—N2—H1n2	119.9 (11)
P1—O3—H1o3	120.99 (9)	C4—N2—H1n2	118.6 (11)
P1—O3—H1n1	117.01 (7)	C1—N3—H1n3	115.5 (11)
N1—C1—N2	120.98 (12)	C1—N3—H2n3	118.5 (12)
N1—C1—N3	119.77 (13)	H1n3—N3—H2n3	125.1 (14)
N2—C1—N3	119.24 (12)	C2—N4—H1n4	118.9 (11)
C1—N1—C2	118.90 (12)	C2—N4—H2n4	119.0 (12)
C1—N1—H1o3	125.95 (10)	H1n4—N4—H2n4	122.0 (16)
C1—N1—H1n1	117.84 (10)	C4—N5—H1n5	115.6 (11)
C2—N1—H1o3	115.11 (9)	C4—N5—H2n5	122.5 (12)
C2—N1—H1n1	123.08 (11)	H1n5—N5—H2n5	121.8 (17)
N1—C2—C3	121.71 (12)	H1ow—O1w—H2ow	111 (2)
N1—C2—N4	116.27 (12)	O3—H1o3—N1	175.84 (12)
C3—C2—N4	122.01 (12)	O3—H1o3—H1n1	162.63 (6)
C2—C3—H1c3	120.72	O3—H1n1—N1	164.05 (6)
C2—C3—C4	118.56 (12)	N1—H1n1—H1o3	154.17 (5)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N2—H1n2···O1^i	0.863 (16)	1.882 (16)	2.7363 (16)	170.3 (14)
N3—H1n3···O2	0.910 (18)	1.985 (18)	2.8919 (17)	174.1 (14)
N3—H2n3···O1w^ii	0.909 (16)	1.945 (15)	2.8407 (16)	168 (2)
N4—H1n4···O2^iii	0.907 (18)	2.02 (2)	2.9247 (17)	172 (2)
N4—H2n4···F1^iv	0.83 (2)	2.460 (17)	2.9384 (17)	117.5 (11)
N5—H1n5···O1w^v	0.92 (2)	2.04 (3)	2.917 (2)	158 (2)
N5—H2n5···O3^i	0.890 (18)	2.19 (2)	3.0496 (18)	161.3 (16)
O1w—H1ow···O2	0.84 (3)	1.92 (2)	2.757 (2)	175 (2)
O1w—H2ow···O1^ii	0.847 (16)	1.854 (15)	2.6853 (14)	166.7 (16)
O3—H1o3···N1	0.9511 (11)	1.6275 (12)	2.5770 (16)	175.84 (12)
N1—H1n1···O3	1.0207 (11)	1.5802 (11)	2.5770 (16)	164.05 (6)

Symmetry codes: (i) x, y−1, z; (ii) −x+1/2, y−1/2, −z+1/2; (iii) x+1/2, −y+3/2, z+1/2; (iv) −x+1, y, −z+3/2; (v) −x+1, −y+1, −z+1.

2,4,6-triaminopyrimidinium(1+) hydrogen trioxofluorophosphate(1-) (0.67) : 2,4,6-triaminopyrimidinium(2+) trioxofluorophosphate(2-) (0.33) monohydrate (III)

Crystal data

(C4N5H8)0.67(FO3HP)0.67. (C4N5H9)0.33(FO3P)0.33.(H2O)	F(000) = 1008
Mr = 243.1	The reflections taken into account for the refinement of the unit cell parameters fulfilled the condition I/σ(I)>20.
Monoclinic, C2/c	Dx = 1.630 Mg m^−3
Hall symbol: -C 2yc	Mo Kα radiation, λ = 0.71073 Å
a = 20.6339 (7) Å	Cell parameters from 9128 reflections
b = 8.8975 (2) Å	θ = 2.5–29.9°
c = 13.9054 (4) Å	µ = 0.3 mm^−1
β = 129.096 (1)°	T = 270 K
V = 1981.28 (10) Å^3	Plate, yellow
Z = 8	0.31 × 0.21 × 0.11 mm

Data collection

Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS diffractometer	2881 independent reflections
Radiation source: IµS micro-focus sealed tube	2283 reflections with I > 3σ(I)
Quazar Mo multilayer optic monochromator	Rint = 0.027
Detector resolution: 10.24 pixels mm^-1	θmax = 30°, θmin = 2.5°
ω and φ scans	h = −28→27
Absorption correction: multi-scan SADABS (Bruker, 2016)	k = −12→11
Tmin = 0.918, Tmax = 0.961	l = −19→19
11996 measured reflections

Refinement

Refinement on F^2	H atoms treated by a mixture of independent and constrained refinement
R[F > 3σ(F)] = 0.035	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0004I^2)
wR(F) = 0.082	(Δ/σ)max = 0.017
S = 2.02	Δρmax = 0.30 e Å^−3
2881 reflections	Δρmin = −0.32 e Å^−3
166 parameters	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
2 restraints	Extinction coefficient: 13100 (1900)
0 constraints

Special details

Refinement. The positions of the atoms H1n1 and H1o3 were determined from the inspection of the difference electron map which has a single peak with a slight dumb-bell profile. The positions of these hydrogen atoms were fixed and their displacement parameters reined as equal. The occupational parameters of these hydrogens were refined under the condition that their sum equalled to 1. The diffractions 3 3 0, 3 5 0, -5 1 3 for which |I_obs - I_calc|/σ(I) > 15 were discarded from the refinement.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
P1	0.35016 (2)	0.97068 (4)	0.50507 (3)	0.02684 (19)
O1	0.34439 (7)	1.12505 (11)	0.46030 (10)	0.0482 (6)
O2	0.28713 (6)	0.85816 (10)	0.41409 (8)	0.0337 (5)
O3	0.43991 (6)	0.91192 (11)	0.58229 (9)	0.0396 (6)
F1	0.33674 (6)	0.98611 (10)	0.60370 (9)	0.0511 (6)
C1	0.41873 (8)	0.51739 (13)	0.54535 (11)	0.0239 (6)
N1	0.47389 (6)	0.62942 (11)	0.60479 (9)	0.0252 (5)
C2	0.55711 (8)	0.59645 (14)	0.68752 (11)	0.0241 (6)
C3	0.58556 (8)	0.44985 (14)	0.70915 (12)	0.0279 (7)
H1c3	0.642404	0.42882	0.764752	0.0335*
C4	0.52795 (8)	0.33565 (14)	0.64662 (11)	0.0262 (7)
N2	0.44463 (7)	0.37234 (12)	0.56449 (10)	0.0259 (6)
H1n2	0.4077 (10)	0.3040 (17)	0.5267 (13)	0.0311*
N3	0.33816 (7)	0.54687 (14)	0.46790 (12)	0.0331 (6)
H1n3	0.3237 (10)	0.6391 (19)	0.4567 (14)	0.0398*
H2n3	0.3031 (11)	0.4700 (17)	0.4233 (15)	0.0398*
N4	0.60885 (8)	0.71265 (14)	0.74512 (12)	0.0358 (7)
H1n4	0.6635 (11)	0.6955 (18)	0.8026 (15)	0.043*
H2n4	0.5885 (11)	0.797 (2)	0.7294 (15)	0.043*
N5	0.54783 (8)	0.19125 (14)	0.66144 (13)	0.0402 (8)
H1n5	0.6034 (12)	0.1740 (19)	0.7174 (16)	0.0482*
H2n5	0.5088 (11)	0.1213 (19)	0.6215 (15)	0.0482*
O1w	0.27261 (6)	0.82250 (12)	0.20430 (10)	0.0363 (6)
H1ow	0.2754 (12)	0.827 (2)	0.2650 (14)	0.0544*
H2ow	0.2417 (11)	0.7512 (18)	0.1597 (16)	0.0544*
H1o3	0.4488	0.805369	0.584093	0.065 (8)*	0.67 (3)
H1n1	0.446591	0.720735	0.579356	0.065 (8)*	0.33 (3)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
P1	0.02127 (18)	0.02051 (18)	0.02764 (19)	−0.00032 (12)	0.01012 (15)	0.00006 (12)
O1	0.0367 (6)	0.0274 (5)	0.0455 (6)	−0.0043 (4)	0.0093 (5)	0.0088 (5)
O2	0.0234 (5)	0.0278 (5)	0.0345 (5)	−0.0037 (4)	0.0109 (4)	−0.0033 (4)
O3	0.0198 (5)	0.0257 (5)	0.0509 (6)	−0.0008 (4)	0.0116 (5)	−0.0061 (4)
F1	0.0567 (6)	0.0525 (6)	0.0523 (6)	0.0017 (5)	0.0383 (5)	−0.0076 (4)
C1	0.0200 (6)	0.0256 (6)	0.0239 (6)	−0.0001 (5)	0.0128 (5)	−0.0010 (5)
N1	0.0172 (5)	0.0239 (5)	0.0273 (5)	0.0005 (4)	0.0107 (5)	−0.0017 (4)
C2	0.0184 (6)	0.0281 (6)	0.0240 (6)	−0.0006 (5)	0.0125 (5)	−0.0014 (5)
C3	0.0168 (6)	0.0288 (7)	0.0307 (6)	0.0014 (5)	0.0114 (6)	−0.0012 (5)
C4	0.0221 (6)	0.0266 (6)	0.0282 (6)	0.0023 (5)	0.0151 (5)	0.0001 (5)
N2	0.0188 (5)	0.0231 (5)	0.0285 (6)	−0.0019 (4)	0.0114 (5)	−0.0026 (4)
N3	0.0181 (5)	0.0253 (6)	0.0386 (6)	−0.0001 (4)	0.0095 (5)	−0.0037 (5)
N4	0.0203 (6)	0.0275 (6)	0.0442 (7)	−0.0025 (5)	0.0130 (6)	−0.0042 (5)
N5	0.0239 (6)	0.0244 (6)	0.0548 (8)	0.0016 (5)	0.0166 (6)	−0.0007 (5)
O1w	0.0294 (5)	0.0342 (5)	0.0359 (6)	−0.0011 (4)	0.0161 (5)	−0.0007 (4)

Geometric parameters (Å, º)

P1—O1	1.4815 (11)	C3—C4	1.3777 (17)
P1—O2	1.4896 (8)	C4—N2	1.3748 (16)
P1—O3	1.5324 (11)	C4—N5	1.3247 (18)
P1—F1	1.5669 (16)	N2—H1n2	0.849 (15)
O3—H1o3	0.9629 (10)	N3—H1n3	0.853 (17)
C1—N1	1.3363 (15)	N3—H2n3	0.900 (15)
C1—N2	1.3575 (16)	N4—H1n4	0.893 (17)
C1—N3	1.3169 (17)	N4—H2n4	0.823 (18)
N1—C2	1.3662 (15)	N5—H1n5	0.904 (18)
N1—H1n1	0.9226 (10)	N5—H2n5	0.883 (17)
C2—C3	1.3834 (18)	O1w—H1ow	0.81 (2)
C2—N4	1.3310 (17)	O1w—H2ow	0.834 (15)
C3—H1c3	0.93	H1ow—H2ow	1.34 (3)
O1—P1—O2	118.06 (5)	H1c3—C3—C4	120.68
O1—P1—O3	110.61 (7)	C3—C4—N2	118.58 (11)
O1—P1—F1	105.96 (8)	C3—C4—N5	123.91 (12)
O2—P1—O3	112.82 (6)	N2—C4—N5	117.51 (11)
O2—P1—F1	105.11 (7)	C1—N2—C4	121.34 (10)
O3—P1—F1	102.65 (7)	C1—N2—H1n2	118.0 (11)
P1—O3—H1o3	118.71 (8)	C4—N2—H1n2	120.6 (10)
N1—C1—N2	120.76 (11)	C1—N3—H1n3	117.1 (11)
N1—C1—N3	120.05 (11)	C1—N3—H2n3	117.6 (11)
N2—C1—N3	119.19 (11)	H1n3—N3—H2n3	124.7 (14)
C1—N1—C2	119.25 (10)	C2—N4—H1n4	119.2 (10)
C1—N1—H1o3	124.05 (9)	C2—N4—H2n4	118.0 (11)
C1—N1—H1n1	110.11 (10)	H1n4—N4—H2n4	122.7 (15)
C2—N1—H1o3	116.69 (8)	C4—N5—H1n5	113.5 (11)
C2—N1—H1n1	130.63 (11)	C4—N5—H2n5	121.1 (12)
N1—C2—C3	121.41 (11)	H1n5—N5—H2n5	125.4 (16)
N1—C2—N4	116.43 (11)	H1ow—O1w—H2ow	109 (2)
C3—C2—N4	122.16 (11)	O3—H1o3—N1	172.90 (6)
C2—C3—H1c3	120.68	O3—H1o3—H1n1	168.51 (7)
C2—C3—C4	118.64 (11)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N2—H1n2···O1^i	0.849 (15)	1.890 (15)	2.7274 (14)	168.3 (15)
N3—H1n3···O2	0.853 (17)	2.038 (17)	2.8890 (15)	174 (2)
N3—H2n3···O1w^ii	0.900 (15)	1.953 (14)	2.8355 (14)	166 (2)
N4—H1n4···O2^iii	0.893 (17)	2.037 (19)	2.9238 (16)	172 (2)
N4—H2n4···F1^iv	0.823 (18)	2.464 (17)	2.9365 (16)	117.5 (11)
N5—H1n5···O1w^v	0.904 (18)	2.05 (2)	2.9160 (19)	159 (2)
N5—H2n5···O3^i	0.883 (17)	2.194 (19)	3.0424 (17)	161.1 (14)
O1w—H1ow···O2	0.81 (2)	1.95 (2)	2.757 (2)	174.0 (19)
O1w—H2ow···O1^ii	0.834 (15)	1.860 (14)	2.6804 (13)	167.5 (15)
O3—H1o3···N1	0.9629 (10)	1.6167 (10)	2.5750 (14)	172.90 (6)
N1—H1n1···O3	0.9226 (10)	1.7092 (10)	2.5750 (14)	154.99 (6)

Symmetry codes: (i) x, y−1, z; (ii) −x+1/2, y−1/2, −z+1/2; (iii) x+1/2, −y+3/2, z+1/2; (iv) −x+1, y, −z+3/2; (v) −x+1, −y+1, −z+1.

2,4,6-triaminopyrimidinium(1+) hydrogen trioxofluorophosphate(1-) (0.61) : 2,4,6-triaminopyrimidinium(2+) trioxofluorophosphate(2-) (0.39) monohydrate (IV)

Crystal data

(C4N5H8)0.61(FO3HP)0.61. (C4N5H9)0.39(FO3P)0.39.(H2O)	F(000) = 1008
Mr = 243.1	The reflections taken into account for the refinement of the unit cell parameters fulfilled the condition I/σ(I)>20.
Monoclinic, C2/c	Dx = 1.636 Mg m^−3
Hall symbol: -C 2yc	Mo Kα radiation, λ = 0.71073 Å
a = 20.6096 (7) Å	Cell parameters from 9998 reflections
b = 8.8814 (3) Å	θ = 2.6–30.0°
c = 13.8865 (4) Å	µ = 0.30 mm^−1
β = 129.047 (1)°	T = 260 K
V = 1974.05 (11) Å^3	Plate, yellow
Z = 8	0.31 × 0.21 × 0.11 mm

Data collection

Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS diffractometer	2889 independent reflections
Radiation source: IµS micro-focus sealed tube	2444 reflections with I > 3σ(I)
Quazar Mo multilayer optic monochromator	Rint = 0.022
Detector resolution: 10.24 pixels mm^-1	θmax = 30.0°, θmin = 2.5°
ω and φ scans	h = −28→26
Absorption correction: multi-scan SADABS (Bruker, 2016)	k = −12→12
Tmin = 0.919, Tmax = 0.964	l = −19→19
12441 measured reflections

Refinement

Refinement on F^2	H atoms treated by a mixture of independent and constrained refinement
R[F > 3σ(F)] = 0.033	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0004I^2)
wR(F) = 0.084	(Δ/σ)max = 0.025
S = 2.33	Δρmax = 0.32 e Å^−3
2889 reflections	Δρmin = −0.31 e Å^−3
166 parameters	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
2 restraints	Extinction coefficient: 4200 (1500)
0 constraints

Special details

Refinement. The positions of the atoms H1n1 and H1o3 were determined by the inspection of the difference electron map. The positions of these hydrogen atoms were fixed and their displacement parameters reined as equal. The occupational parameters of these hydrogens were refined under the condition that their sum equalled to 1. The diffractions 3 3 0, 3 5 0, 2 2 1, 4 4 1, 3 3 2, -5 1 3, -5 1 8 for which |I_obs - I_calc|/σ(I) > 15 were discarded from the refinement.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
P1	0.350201 (18)	0.97058 (3)	0.50527 (3)	0.02509 (16)
O1	0.34420 (6)	1.12534 (10)	0.45988 (8)	0.0455 (5)
O2	0.28695 (5)	0.85773 (9)	0.41410 (7)	0.0320 (4)
O3	0.43996 (5)	0.91174 (10)	0.58252 (8)	0.0369 (5)
F1	0.33650 (6)	0.98612 (10)	0.60366 (8)	0.0481 (5)
C1	0.41862 (7)	0.51695 (12)	0.54518 (10)	0.0228 (5)
N1	0.47396 (6)	0.62937 (10)	0.60496 (8)	0.0236 (4)
C2	0.55729 (7)	0.59635 (12)	0.68781 (10)	0.0231 (5)
C3	0.58580 (7)	0.44944 (13)	0.70954 (11)	0.0266 (5)
H1c3	0.642666	0.428343	0.765291	0.0319*
C4	0.52799 (7)	0.33481 (13)	0.64665 (10)	0.0250 (5)
N2	0.44450 (6)	0.37168 (11)	0.56428 (9)	0.0246 (5)
H1n2	0.4080 (9)	0.3032 (16)	0.5255 (12)	0.0295*
N3	0.33813 (6)	0.54689 (12)	0.46777 (10)	0.0314 (5)
H1n3	0.3239 (10)	0.6415 (19)	0.4565 (13)	0.0377*
H2n3	0.3020 (10)	0.4702 (17)	0.4226 (13)	0.0377*
N4	0.60884 (7)	0.71289 (13)	0.74527 (10)	0.0339 (6)
H1n4	0.6624 (11)	0.6959 (18)	0.8024 (14)	0.0407*
H2n4	0.5896 (10)	0.796 (2)	0.7315 (13)	0.0407*
N5	0.54790 (7)	0.19053 (12)	0.66134 (11)	0.0382 (6)
H1n5	0.6030 (12)	0.1707 (18)	0.7149 (15)	0.0459*
H2n5	0.5094 (11)	0.1204 (19)	0.6218 (14)	0.0459*
O1w	0.27268 (6)	0.82268 (11)	0.20461 (8)	0.0337 (5)
H1ow	0.2742 (11)	0.825 (2)	0.2631 (13)	0.0506*
H2ow	0.2413 (10)	0.7487 (18)	0.1609 (14)	0.0506*
H1o3	0.445728	0.802513	0.584957	0.054 (6)*	0.61 (3)
H1n1	0.454713	0.731471	0.592805	0.054 (6)*	0.39 (3)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
P1	0.01960 (16)	0.01883 (16)	0.02550 (16)	−0.00051 (10)	0.00877 (12)	−0.00006 (10)
O1	0.0343 (5)	0.0254 (4)	0.0425 (5)	−0.0043 (4)	0.0078 (4)	0.0084 (4)
O2	0.0218 (4)	0.0260 (4)	0.0324 (4)	−0.0036 (3)	0.0096 (4)	−0.0033 (3)
O3	0.0185 (4)	0.0240 (4)	0.0468 (5)	−0.0007 (3)	0.0104 (4)	−0.0053 (4)
F1	0.0531 (6)	0.0490 (5)	0.0489 (5)	0.0024 (4)	0.0353 (4)	−0.0066 (4)
C1	0.0187 (5)	0.0238 (5)	0.0226 (5)	0.0000 (4)	0.0114 (4)	−0.0010 (4)
N1	0.0161 (4)	0.0220 (4)	0.0258 (4)	0.0004 (3)	0.0098 (4)	−0.0013 (3)
C2	0.0174 (5)	0.0258 (5)	0.0236 (5)	−0.0007 (4)	0.0117 (4)	−0.0014 (4)
C3	0.0162 (5)	0.0271 (6)	0.0293 (5)	0.0013 (4)	0.0109 (4)	−0.0013 (4)
C4	0.0206 (5)	0.0253 (5)	0.0267 (5)	0.0022 (4)	0.0137 (4)	0.0001 (4)
N2	0.0180 (4)	0.0212 (4)	0.0268 (5)	−0.0013 (3)	0.0104 (4)	−0.0021 (4)
N3	0.0167 (5)	0.0252 (5)	0.0357 (5)	−0.0001 (4)	0.0085 (4)	−0.0032 (4)
N4	0.0186 (5)	0.0257 (5)	0.0415 (6)	−0.0024 (4)	0.0113 (5)	−0.0041 (4)
N5	0.0231 (5)	0.0226 (5)	0.0517 (7)	0.0014 (4)	0.0153 (5)	−0.0008 (5)
O1w	0.0268 (4)	0.0320 (5)	0.0332 (5)	−0.0008 (4)	0.0146 (4)	−0.0003 (4)

Geometric parameters (Å, º)

P1—O1	1.4844 (10)	C3—C4	1.3812 (15)
P1—O2	1.4925 (8)	C4—N2	1.3771 (14)
P1—O3	1.5316 (9)	C4—N5	1.3216 (16)
P1—F1	1.5657 (15)	N2—H1n2	0.846 (14)
O3—H1o3	0.9753 (9)	N3—H1n3	0.872 (17)
C1—N1	1.3394 (14)	N3—H2n3	0.908 (14)
C1—N2	1.3569 (15)	N4—H1n4	0.876 (16)
C1—N3	1.3158 (15)	N4—H2n4	0.800 (18)
N1—C2	1.3674 (14)	N5—H1n5	0.900 (18)
N1—H1n1	0.9611 (9)	N5—H2n5	0.877 (17)
C2—C3	1.3840 (16)	O1w—H1ow	0.79 (2)
C2—N4	1.3299 (15)	O1w—H2ow	0.850 (14)
C3—H1c3	0.93	H1ow—H2ow	1.31 (2)
O1—P1—O2	117.84 (5)	H1c3—C3—C4	120.71
O1—P1—O3	110.74 (6)	C3—C4—N2	118.60 (10)
O1—P1—F1	106.04 (7)	C3—C4—N5	123.83 (10)
O2—P1—O3	112.90 (5)	N2—C4—N5	117.56 (10)
O2—P1—F1	104.96 (6)	C1—N2—C4	121.34 (9)
O3—P1—F1	102.77 (6)	C1—N2—H1n2	118.5 (10)
P1—O3—H1o3	115.51 (7)	C4—N2—H1n2	120.2 (10)
P1—O3—H1n1	118.43 (5)	C1—N3—H1n3	116.8 (10)
N1—C1—N2	120.75 (10)	C1—N3—H2n3	118.5 (11)
N1—C1—N3	119.92 (10)	H1n3—N3—H2n3	124.2 (13)
N2—C1—N3	119.33 (10)	C2—N4—H1n4	118.9 (10)
C1—N1—C2	119.30 (9)	C2—N4—H2n4	118.9 (11)
C1—N1—H1o3	122.18 (8)	H1n4—N4—H2n4	121.8 (15)
C1—N1—H1n1	119.89 (9)	C4—N5—H1n5	115.1 (10)
C2—N1—H1o3	118.51 (7)	C4—N5—H2n5	121.4 (11)
C2—N1—H1n1	120.71 (9)	H1n5—N5—H2n5	123.4 (15)
N1—C2—C3	121.42 (9)	H1ow—O1w—H2ow	106 (2)
N1—C2—N4	116.30 (10)	O3—H1o3—N1	169.05 (6)
C3—C2—N4	122.28 (10)	O3—H1o3—H1n1	172.40 (4)
C2—C3—H1c3	120.71	O3—H1n1—N1	169.18 (8)
C2—C3—C4	118.58 (10)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N2—H1n2···O1^i	0.846 (14)	1.883 (14)	2.7177 (13)	168.9 (13)
N3—H1n3···O2	0.872 (17)	2.012 (16)	2.8809 (14)	174.7 (17)
N3—H2n3···O1w^ii	0.908 (14)	1.944 (14)	2.8325 (13)	166 (2)
N4—H1n4···O2^iii	0.876 (16)	2.051 (18)	2.9192 (14)	171 (2)
N4—H2n4···F1^iv	0.800 (18)	2.455 (16)	2.9294 (15)	119.2 (10)
N5—H1n5···O1w^v	0.900 (18)	2.05 (2)	2.9121 (17)	160 (2)
N5—H2n5···O3^i	0.877 (17)	2.190 (18)	3.0348 (15)	161.4 (14)
O1w—H1ow···O2	0.79 (2)	1.96 (2)	2.7509 (17)	171.6 (18)
O1w—H2ow···O1^ii	0.850 (14)	1.843 (14)	2.6757 (12)	165.9 (14)
O3—H1o3···N1	0.9753 (9)	1.6052 (9)	2.5695 (13)	169.05 (6)
N1—H1n1···O3	0.9611 (9)	1.6191 (9)	2.5695 (13)	169.18 (8)

Symmetry codes: (i) x, y−1, z; (ii) −x+1/2, y−1/2, −z+1/2; (iii) x+1/2, −y+3/2, z+1/2; (iv) −x+1, y, −z+3/2; (v) −x+1, −y+1, −z+1.

2,4,6-triaminopyrimidinium(1+) hydrogen trioxofluorophosphate(1-) (0.60) : 2,4,6-triaminopyrimidinium(2+) trioxofluorophosphate(2-) (0.40) monohydrate (V)

Crystal data

(C4N5H8)0.60(FO3HP)0.60. (C4N5H9)0.40(FO3P)0.40.(H2O)	F(000) = 1008
Mr = 243.1	The reflections taken into account for the refinement of the unit cell parameters fulfilled the condition I/σ(I)>20.
Monoclinic, C2/c	Dx = 1.639 Mg m^−3
Hall symbol: -C 2yc	Mo Kα radiation, λ = 0.71073 Å
a = 20.5877 (6) Å	Cell parameters from 8995 reflections
b = 8.8673 (2) Å	θ = 2.6–30.0°
c = 13.8912 (4) Å	µ = 0.30 mm^−1
β = 128.997 (1)°	T = 250 K
V = 1970.88 (10) Å^3	Plate, yellow
Z = 8	0.31 × 0.21 × 0.11 mm

Data collection

Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS diffractometer	2864 independent reflections
Radiation source: IµS micro-focus sealed tube	2284 reflections with I > 3σ(I)
Quazar Mo multilayer optic monochromator	Rint = 0.027
Detector resolution: 10.24 pixels mm^-1	θmax = 30.0°, θmin = 2.6°
ω and φ scans	h = −28→28
Absorption correction: multi-scan SADABS (Bruker, 2016)	k = −12→10
Tmin = 0.915, Tmax = 0.964	l = −16→19
11320 measured reflections

Refinement

Refinement on F^2	H atoms treated by a mixture of independent and constrained refinement
R[F > 3σ(F)] = 0.034	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0004I^2)
wR(F) = 0.079	(Δ/σ)max = 0.023
S = 1.91	Δρmax = 0.28 e Å^−3
2864 reflections	Δρmin = −0.31 e Å^−3
166 parameters	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
2 restraints	Extinction coefficient: 9700 (1700)
0 constraints

Special details

Refinement. The positions of the hydrogen atoms H1n1 and H1o3 were determined from the difference electron density map. Their positions were fixed during the refinement while their isotropic displacement parameters were refined under the condition that they were equal together with the refinement of the occupational parameters the sum of which equalled to 1. The diffractions 3 3 0, 3 5 0, 2 2 1, 3 3 2, for which |I_obs - I_calc|/σ(I) > 15 were discarded from the refinement.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
P1	0.350201 (19)	0.97060 (4)	0.50532 (3)	0.02427 (18)
O1	0.34399 (6)	1.12539 (11)	0.45958 (9)	0.0439 (6)
O2	0.28693 (5)	0.85748 (10)	0.41425 (8)	0.0307 (5)
O3	0.43982 (5)	0.91171 (11)	0.58239 (9)	0.0355 (5)
F1	0.33626 (6)	0.98665 (10)	0.60363 (9)	0.0466 (6)
C1	0.41877 (7)	0.51650 (14)	0.54526 (11)	0.0218 (6)
N1	0.47395 (6)	0.62905 (12)	0.60513 (9)	0.0227 (5)
C2	0.55737 (7)	0.59627 (14)	0.68787 (11)	0.0221 (6)
C3	0.58574 (7)	0.44903 (14)	0.70959 (12)	0.0252 (6)
H1c3	0.642605	0.427828	0.765544	0.0303*
C4	0.52807 (7)	0.33435 (14)	0.64666 (11)	0.0237 (6)
N2	0.44455 (6)	0.37144 (12)	0.56416 (9)	0.0237 (5)
H1n2	0.4080 (9)	0.2998 (17)	0.5250 (13)	0.0284*
N3	0.33809 (7)	0.54688 (14)	0.46772 (11)	0.0304 (6)
H1n3	0.3243 (10)	0.6423 (19)	0.4571 (14)	0.0365*
H2n3	0.3020 (10)	0.4679 (17)	0.4205 (14)	0.0365*
N4	0.60883 (7)	0.71289 (14)	0.74564 (11)	0.0327 (6)
H1n4	0.6629 (10)	0.6959 (18)	0.8016 (15)	0.0393*
H2n4	0.5892 (10)	0.794 (2)	0.7323 (15)	0.0393*
N5	0.54791 (8)	0.18996 (14)	0.66128 (12)	0.0366 (7)
H1n5	0.6028 (11)	0.1714 (19)	0.7150 (15)	0.044*
H2n5	0.5093 (10)	0.117 (2)	0.6204 (14)	0.044*
O1w	0.27272 (6)	0.82312 (12)	0.20497 (9)	0.0328 (5)
H1ow	0.2757 (11)	0.828 (2)	0.2672 (14)	0.0491*
H2ow	0.2425 (10)	0.7470 (18)	0.1613 (15)	0.0491*
H1o3	0.449342	0.803375	0.590433	0.061 (7)*	0.60 (3)
H1n1	0.452177	0.725883	0.585594	0.061 (7)*	0.40 (3)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
P1	0.01951 (17)	0.01819 (17)	0.02517 (18)	−0.00045 (12)	0.00929 (14)	0.00002 (12)
O1	0.0342 (5)	0.0239 (5)	0.0419 (6)	−0.0037 (4)	0.0088 (5)	0.0084 (4)
O2	0.0219 (4)	0.0247 (5)	0.0314 (5)	−0.0037 (4)	0.0100 (4)	−0.0028 (4)
O3	0.0179 (4)	0.0229 (5)	0.0456 (6)	−0.0009 (4)	0.0104 (4)	−0.0049 (4)
F1	0.0522 (6)	0.0472 (6)	0.0481 (5)	0.0019 (4)	0.0353 (5)	−0.0069 (4)
C1	0.0186 (5)	0.0233 (6)	0.0217 (6)	−0.0005 (5)	0.0118 (5)	−0.0013 (5)
N1	0.0164 (5)	0.0214 (5)	0.0247 (5)	0.0005 (4)	0.0103 (4)	−0.0010 (4)
C2	0.0178 (5)	0.0252 (6)	0.0220 (6)	−0.0004 (5)	0.0119 (5)	−0.0011 (5)
C3	0.0154 (5)	0.0258 (7)	0.0277 (6)	0.0014 (5)	0.0104 (5)	−0.0008 (5)
C4	0.0205 (6)	0.0240 (6)	0.0255 (6)	0.0025 (5)	0.0138 (5)	0.0001 (5)
N2	0.0176 (5)	0.0207 (5)	0.0261 (5)	−0.0018 (4)	0.0105 (4)	−0.0024 (4)
N3	0.0172 (5)	0.0230 (6)	0.0356 (6)	−0.0002 (4)	0.0092 (5)	−0.0036 (5)
N4	0.0183 (5)	0.0243 (6)	0.0405 (7)	−0.0019 (5)	0.0113 (5)	−0.0034 (5)
N5	0.0226 (6)	0.0218 (6)	0.0496 (8)	0.0010 (5)	0.0151 (6)	−0.0014 (5)
O1w	0.0269 (5)	0.0303 (5)	0.0326 (5)	−0.0012 (4)	0.0147 (4)	−0.0004 (4)

Geometric parameters (Å, º)

P1—O1	1.4839 (11)	C3—C4	1.3790 (16)
P1—O2	1.4931 (8)	C4—N2	1.3778 (15)
P1—O3	1.5287 (10)	C4—N5	1.3202 (18)
P1—F1	1.5687 (15)	N2—H1n2	0.866 (14)
O3—H1o3	0.9727 (10)	N3—H1n3	0.875 (17)
C1—N1	1.3377 (15)	N3—H2n3	0.927 (14)
C1—N2	1.3527 (16)	N4—H1n4	0.881 (16)
C1—N3	1.3191 (15)	N4—H2n4	0.789 (18)
N1—C2	1.3676 (14)	N5—H1n5	0.895 (17)
N1—H1n1	0.9267 (10)	N5—H2n5	0.898 (16)
C2—C3	1.3839 (18)	O1w—H1ow	0.83 (2)
C2—N4	1.3288 (16)	O1w—H2ow	0.858 (15)
C3—H1c3	0.93	H1ow—H2ow	1.37 (3)
O1—P1—O2	117.67 (5)	H1c3—C3—C4	120.64
O1—P1—O3	110.89 (7)	C3—C4—N2	118.51 (11)
O1—P1—F1	105.97 (7)	C3—C4—N5	123.92 (11)
O2—P1—O3	112.88 (6)	N2—C4—N5	117.57 (11)
O2—P1—F1	104.98 (7)	C1—N2—C4	121.36 (10)
O3—P1—F1	102.87 (6)	C1—N2—H1n2	119.7 (10)
P1—O3—H1o3	119.01 (8)	C4—N2—H1n2	118.9 (10)
P1—O3—H1n1	116.99 (6)	C1—N3—H1n3	116.3 (10)
N1—C1—N2	120.85 (10)	C1—N3—H2n3	117.5 (10)
N1—C1—N3	119.72 (11)	H1n3—N3—H2n3	125.5 (13)
N2—C1—N3	119.43 (11)	C2—N4—H1n4	119.0 (11)
C1—N1—C2	119.34 (10)	C2—N4—H2n4	118.2 (11)
C1—N1—H1o3	124.39 (8)	H1n4—N4—H2n4	122.6 (15)
C1—N1—H1n1	116.37 (9)	C4—N5—H1n5	114.4 (11)
C2—N1—H1o3	116.24 (8)	C4—N5—H2n5	122.5 (11)
C2—N1—H1n1	124.28 (10)	H1n5—N5—H2n5	123.1 (15)
N1—C2—C3	121.21 (10)	H1ow—O1w—H2ow	109 (2)
N1—C2—N4	116.39 (11)	O3—H1o3—N1	173.71 (9)
C3—C2—N4	122.40 (10)	O3—H1o3—H1n1	170.53 (6)
C2—C3—H1c3	120.64	O3—H1n1—N1	164.41 (6)
C2—C3—C4	118.72 (10)	N1—H1n1—H1o3	160.12 (5)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N2—H1n2···O1^i	0.866 (14)	1.857 (15)	2.7150 (14)	170.6 (13)
N3—H1n3···O2	0.875 (17)	2.002 (17)	2.8744 (15)	174.1 (17)
N3—H2n3···O1w^ii	0.927 (14)	1.918 (14)	2.8299 (14)	167 (2)
N4—H1n4···O2^iii	0.881 (16)	2.041 (17)	2.9174 (14)	173 (2)
N4—H2n4···F1^iv	0.789 (18)	2.462 (17)	2.9285 (16)	119.1 (11)
N5—H1n5···O1w^v	0.895 (17)	2.05 (2)	2.9098 (18)	160 (2)
N5—H2n5···O3^i	0.898 (16)	2.165 (18)	3.0285 (16)	161.3 (15)
O1w—H1ow···O2	0.83 (2)	1.92 (2)	2.7494 (19)	174.5 (18)
O1w—H2ow···O1^ii	0.858 (15)	1.841 (14)	2.6758 (13)	163.9 (14)
O3—H1o3···N1	0.9727 (10)	1.5993 (10)	2.5684 (14)	173.71 (9)
N1—H1n1···O3	0.9267 (10)	1.6636 (10)	2.5684 (14)	164.41 (6)

Symmetry codes: (i) x, y−1, z; (ii) −x+1/2, y−1/2, −z+1/2; (iii) x+1/2, −y+3/2, z+1/2; (iv) −x+1, y, −z+3/2; (v) −x+1, −y+1, −z+1.

(2,4,6-triaminopyrimidinium(1+)) hydrogen trioxofluorophosphate(1-) (0.64) : (2,4,6-triaminopyrimidinium(2+)) trioxofluorophosphate(2-) (0.36) monohydrate (VI)

Crystal data

(C4N5H8)0.64(FO3HP)0.64. (C4N5H9)0.36(FO3P)0.36.(H2O)	F(000) = 1008
Mr = 243.1	The reflections taken into account for the refinement of the unit cell parameters fulfilled the condition I>/σ(I)>20.
Monoclinic, C2/c	Dx = 1.642 Mg m^−3
Hall symbol: -C 2yc	Mo Kα radiation, λ = 0.71073 Å
a = 20.5748 (7) Å	Cell parameters from 7516 reflections
b = 8.8530 (3) Å	θ = 2.6–30.0°
c = 13.8869 (9) Å	µ = 0.30 mm^−1
β = 128.962 (1)°	T = 240 K
V = 1966.83 (16) Å^3	Plate, yellow
Z = 8	0.31 × 0.21 × 0.11 mm

Data collection

Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS diffractometer	2850 independent reflections
Radiation source: IµS micro-focus sealed tube	2155 reflections with I > 3σ(I)
Quazar Mo multilayer optic monochromator	Rint = 0.026
Detector resolution: 10.24 pixels mm^-1	θmax = 30.0°, θmin = 2.6°
ω and φ scans	h = −28→28
Absorption correction: multi-scan SADABS (Bruker, 2016)	k = −12→11
Tmin = 0.918, Tmax = 0.968	l = −19→18
8371 measured reflections

Refinement

Refinement on F^2	H atoms treated by a mixture of independent and constrained refinement
R[F > 3σ(F)] = 0.035	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0004I^2)
wR(F) = 0.082	(Δ/σ)max = 0.011
S = 1.80	Δρmax = 0.26 e Å^−3
2850 reflections	Δρmin = −0.36 e Å^−3
166 parameters	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
2 restraints	Extinction coefficient: 12400 (1700)
0 constraints

Special details

Refinement. The positions of the atoms H1n1 and H1o3 were determined from the inspection of the difference electron map which has a single peak with a slight dumb-bell profile. The positions of these hydrogen atoms were fixed and their displacement parameters refined as equal. The occupational parameters were fixed as 0.5 for each of these hydrogens. The diffractions 3 3 0, 2 2 1, 3 3 2, -5 1 3 for which |I_obs - I_calc|/σ(I) > 15 were discarded from the refinement.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
P1	0.35024 (2)	0.97052 (4)	0.50541 (3)	0.02330 (19)
O1	0.34383 (7)	1.12536 (12)	0.45925 (10)	0.0421 (6)
O2	0.28688 (6)	0.85735 (11)	0.41431 (9)	0.0293 (5)
O3	0.43979 (6)	0.91182 (12)	0.58244 (10)	0.0338 (5)
F1	0.33606 (6)	0.98702 (11)	0.60357 (9)	0.0451 (6)
C1	0.41868 (8)	0.51616 (15)	0.54522 (12)	0.0207 (6)
N1	0.47402 (7)	0.62874 (13)	0.60524 (10)	0.0217 (6)
C2	0.55753 (8)	0.59621 (15)	0.68824 (12)	0.0211 (6)
C3	0.58578 (8)	0.44871 (15)	0.70959 (13)	0.0247 (7)
H1c3	0.64265	0.427368	0.765399	0.0296*
C4	0.52811 (8)	0.33405 (15)	0.64662 (12)	0.0228 (7)
N2	0.44447 (7)	0.37100 (13)	0.56406 (10)	0.0227 (6)
H1n2	0.4054 (10)	0.2984 (18)	0.5239 (14)	0.0272*
N3	0.33809 (7)	0.54659 (15)	0.46770 (12)	0.0290 (6)
H1n3	0.3232 (10)	0.6450 (19)	0.4556 (15)	0.0348*
H2n3	0.3015 (11)	0.4721 (18)	0.4188 (15)	0.0348*
N4	0.60885 (8)	0.71294 (15)	0.74595 (12)	0.0314 (7)
H1n4	0.6644 (11)	0.6972 (19)	0.8043 (15)	0.0377*
H2n4	0.5903 (11)	0.794 (2)	0.7343 (15)	0.0377*
N5	0.54794 (8)	0.18916 (15)	0.66127 (13)	0.0352 (7)
H1n5	0.6028 (12)	0.169 (2)	0.7146 (16)	0.0422*
H2n5	0.5093 (11)	0.119 (2)	0.6200 (15)	0.0422*
O1w	0.27271 (6)	0.82326 (12)	0.20527 (10)	0.0312 (6)
H1ow	0.2756 (11)	0.831 (2)	0.2679 (14)	0.0468*
H2ow	0.2417 (10)	0.7491 (18)	0.1597 (15)	0.0468*
H1n1	0.453183	0.743845	0.58906	0.081 (8)*	0.36 (5)
H1o3	0.451541	0.802191	0.589809	0.081 (8)*	0.64 (5)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
P1	0.01874 (18)	0.01720 (18)	0.0240 (2)	−0.00047 (14)	0.00865 (15)	0.00010 (13)
O1	0.0321 (6)	0.0223 (5)	0.0408 (6)	−0.0039 (5)	0.0080 (5)	0.0081 (5)
O2	0.0208 (5)	0.0231 (5)	0.0306 (5)	−0.0027 (4)	0.0097 (4)	−0.0022 (4)
O3	0.0170 (5)	0.0220 (5)	0.0431 (6)	−0.0004 (4)	0.0096 (4)	−0.0050 (5)
F1	0.0498 (6)	0.0462 (6)	0.0467 (6)	0.0021 (5)	0.0338 (5)	−0.0068 (4)
C1	0.0180 (6)	0.0216 (6)	0.0211 (6)	0.0001 (5)	0.0116 (5)	−0.0009 (5)
N1	0.0152 (5)	0.0205 (6)	0.0237 (5)	0.0001 (4)	0.0094 (5)	−0.0017 (4)
C2	0.0168 (6)	0.0240 (7)	0.0213 (6)	−0.0006 (5)	0.0114 (5)	−0.0010 (5)
C3	0.0148 (6)	0.0251 (7)	0.0271 (7)	0.0018 (5)	0.0097 (5)	−0.0008 (6)
C4	0.0190 (6)	0.0232 (7)	0.0248 (6)	0.0019 (5)	0.0132 (5)	0.0003 (5)
N2	0.0161 (5)	0.0194 (6)	0.0248 (6)	−0.0013 (4)	0.0091 (5)	−0.0019 (5)
N3	0.0157 (5)	0.0219 (6)	0.0338 (6)	0.0000 (5)	0.0081 (5)	−0.0031 (5)
N4	0.0176 (6)	0.0222 (6)	0.0393 (7)	−0.0021 (5)	0.0106 (6)	−0.0035 (5)
N5	0.0216 (6)	0.0195 (6)	0.0484 (8)	0.0024 (5)	0.0143 (6)	−0.0004 (6)
O1w	0.0252 (5)	0.0291 (6)	0.0306 (6)	−0.0015 (4)	0.0134 (5)	−0.0012 (5)

Geometric parameters (Å, º)

P1—O1	1.4836 (12)	C3—C4	1.3778 (18)
P1—O2	1.4932 (9)	C4—N2	1.3790 (17)
P1—O3	1.5266 (11)	C4—N5	1.3224 (19)
P1—F1	1.5700 (16)	N2—H1n2	0.898 (15)
O3—H1o3	0.9898 (10)	N3—H1n3	0.903 (17)
C1—N1	1.3383 (16)	N3—H2n3	0.905 (15)
C1—N2	1.3516 (17)	N4—H1n4	0.905 (17)
C1—N3	1.3176 (17)	N4—H2n4	0.782 (19)
N1—C2	1.3686 (16)	N5—H1n5	0.896 (19)
N1—H1n1	1.0731 (11)	N5—H2n5	0.881 (17)
C2—C3	1.3835 (19)	O1w—H1ow	0.84 (2)
C2—N4	1.3271 (18)	O1w—H2ow	0.855 (15)
C3—H1c3	0.93	H1ow—H2ow	1.40 (3)
O1—P1—O2	117.44 (5)	H1c3—C3—C4	120.62
O1—P1—O3	110.95 (7)	C3—C4—N2	118.64 (12)
O1—P1—F1	105.94 (8)	C3—C4—N5	123.90 (12)
O2—P1—O3	113.04 (6)	N2—C4—N5	117.45 (12)
O2—P1—F1	104.96 (7)	C1—N2—C4	121.28 (11)
O3—P1—F1	102.98 (7)	C1—N2—H1n2	118.1 (10)
P1—O3—H1n1	118.24 (6)	C4—N2—H1n2	120.5 (10)
P1—O3—H1o3	120.99 (8)	C1—N3—H1n3	117.0 (10)
N1—C1—N2	120.72 (11)	C1—N3—H2n3	119.3 (11)
N1—C1—N3	119.82 (12)	H1n3—N3—H2n3	122.6 (13)
N2—C1—N3	119.46 (12)	C2—N4—H1n4	119.9 (11)
C1—N1—C2	119.58 (11)	C2—N4—H2n4	119.5 (12)
C1—N1—H1n1	120.36 (10)	H1n4—N4—H2n4	120.3 (16)
C1—N1—H1o3	125.30 (9)	C4—N5—H1n5	115.4 (11)
C2—N1—H1n1	120.06 (10)	C4—N5—H2n5	121.4 (12)
C2—N1—H1o3	115.11 (9)	H1n5—N5—H2n5	123.2 (16)
N1—C2—C3	120.99 (11)	H1ow—O1w—H2ow	111 (2)
N1—C2—N4	116.46 (12)	O3—H1n1—N1	170.07 (6)
C3—C2—N4	122.55 (12)	N1—H1n1—H1o3	164.78 (5)
C2—C3—H1c3	120.62	O3—H1o3—N1	177.78 (6)
C2—C3—C4	118.77 (12)	O3—H1o3—H1n1	171.94 (5)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N2—H1n2···O1^i	0.898 (15)	1.824 (16)	2.7101 (15)	168.6 (15)
N3—H1n3···O2	0.903 (17)	1.971 (17)	2.8717 (16)	175.0 (19)
N3—H2n3···O1w^ii	0.905 (15)	1.931 (15)	2.8265 (15)	170 (2)
N4—H1n4···O2^iii	0.905 (17)	2.018 (18)	2.9155 (16)	171 (2)
N4—H2n4···F1^iv	0.782 (19)	2.447 (17)	2.9258 (17)	120.8 (12)
N5—H1n5···O1w^v	0.896 (19)	2.05 (2)	2.9090 (19)	159 (2)
N5—H2n5···O3^i	0.881 (17)	2.175 (19)	3.0191 (17)	160.1 (16)
O1w—H1ow···O2	0.84 (2)	1.91 (2)	2.746 (2)	176.6 (19)
O1w—H2ow···O1^ii	0.855 (15)	1.836 (14)	2.6738 (14)	166.2 (15)
N1—H1n1···O3	1.0731 (11)	1.5047 (10)	2.5684 (15)	170.07 (6)
O3—H1o3···N1	0.9898 (10)	1.5790 (11)	2.5684 (15)	177.78 (6)

Symmetry codes: (i) x, y−1, z; (ii) −x+1/2, y−1/2, −z+1/2; (iii) x+1/2, −y+3/2, z+1/2; (iv) −x+1, y, −z+3/2; (v) −x+1, −y+1, −z+1.

2,4,6-triaminopyrimidinium(1+) hydrogen trioxofluorophosphate(1-) (0.59) : 2,4,6-triaminopyrimidinium(2+) trioxofluorophosphate(2-) (0.41) monohydrate (VII)

Crystal data

(C4N5H8)0.59(FO3HP)0.59. (C4N5H9)0.41(FO3P)0.41.(H2O)	F(000) = 1008
Mr = 243.1	The reflections taken into account for the refinement of the unit cell parameters fulfilled the condition I/σ(I)>20.
Monoclinic, C2/c	Dx = 1.642 Mg m^−3
Hall symbol: -C 2yc	Mo Kα radiation, λ = 0.71073 Å
a = 20.5719 (6) Å	Cell parameters from 8002 reflections
b = 8.8396 (2) Å	θ = 2.6–30.0°
c = 13.9003 (4) Å	µ = 0.30 mm^−1
β = 128.924 (1)°	T = 230 K
V = 1966.53 (10) Å^3	Plate, yellow
Z = 8	0.31 × 0.21 × 0.11 mm

Data collection

Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS diffractometer	2844 independent reflections
Radiation source: IµS micro-focus sealed tube	2313 reflections with I > 3σ(I)
Quazar Mo multilayer optic monochromator	Rint = 0.022
Detector resolution: 10.24 pixels mm^-1	θmax = 30°, θmin = 2.6°
ω and φ scans	h = −24→28
Absorption correction: multi-scan SADABS (Bruker, 2016)	k = −12→11
Tmin = 0.910, Tmax = 0.961	l = −19→17
8167 measured reflections

Refinement

Refinement on F^2	H atoms treated by a mixture of independent and constrained refinement
R[F > 3σ(F)] = 0.034	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0004I^2)
wR(F) = 0.082	(Δ/σ)max = 0.013
S = 2.00	Δρmax = 0.31 e Å^−3
2844 reflections	Δρmin = −0.32 e Å^−3
166 parameters	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
2 restraints	Extinction coefficient: 12800 (1900)
0 constraints

Special details

Refinement. The positions of the atoms H1n1 and H1o3 were determined by the inspection of the difference electron map. The positions of these hydrogen atoms were fixed and their displacement parameters refined as equal. The occupational parameters of these hydrogens were refined under the condition that their sum equalled to 1. The diffractions 3 3 0, -5 1 3 for which |I_obs - I_calc|/σ(I) > 15 were discarded from the refinement.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
P1	0.35029 (2)	0.97039 (4)	0.50560 (3)	0.02220 (19)
O1	0.34361 (7)	1.12554 (11)	0.45885 (10)	0.0403 (6)
O2	0.28672 (6)	0.85699 (10)	0.41455 (9)	0.0278 (5)
O3	0.43973 (6)	0.91159 (10)	0.58271 (9)	0.0320 (6)
F1	0.33573 (6)	0.98768 (10)	0.60334 (9)	0.0428 (6)
C1	0.41844 (8)	0.51586 (13)	0.54503 (12)	0.0203 (6)
N1	0.47414 (7)	0.62824 (11)	0.60542 (10)	0.0211 (6)
C2	0.55763 (8)	0.59600 (14)	0.68858 (12)	0.0206 (6)
C3	0.58589 (8)	0.44829 (14)	0.70967 (13)	0.0237 (7)
H1c3	0.64334	0.426618	0.76587	0.0285*
C4	0.52810 (8)	0.33348 (14)	0.64659 (12)	0.0224 (7)
N2	0.44458 (7)	0.37016 (11)	0.56401 (10)	0.0217 (6)
H1n2	0.4068 (10)	0.3019 (17)	0.5256 (14)	0.0261*
N3	0.33813 (7)	0.54640 (13)	0.46770 (12)	0.0276 (6)
H1n3	0.3241 (10)	0.6423 (18)	0.4581 (15)	0.0332*
H2n3	0.3016 (11)	0.4749 (17)	0.4215 (16)	0.0332*
N4	0.60898 (8)	0.71298 (13)	0.74669 (12)	0.0298 (7)
H1n4	0.6650 (11)	0.6943 (18)	0.8068 (16)	0.0358*
H2n4	0.5887 (11)	0.795 (2)	0.7330 (15)	0.0358*
N5	0.54803 (8)	0.18821 (13)	0.66115 (13)	0.0334 (7)
H1n5	0.6020 (12)	0.1700 (19)	0.7141 (17)	0.0401*
H2n5	0.5091 (11)	0.1178 (19)	0.6228 (15)	0.0401*
O1w	0.27272 (6)	0.82363 (11)	0.20577 (10)	0.0297 (6)
H1ow	0.2757 (11)	0.8292 (19)	0.2680 (15)	0.0446*
H2ow	0.2417 (10)	0.7508 (17)	0.1618 (16)	0.0446*
H1o3	0.458298	0.804381	0.596756	0.054 (8)*	0.59 (3)
H1n1	0.456014	0.719591	0.588329	0.054 (8)*	0.41 (3)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
P1	0.01850 (18)	0.01683 (18)	0.02246 (19)	−0.00040 (12)	0.00862 (15)	−0.00001 (12)
O1	0.0315 (6)	0.0218 (5)	0.0381 (6)	−0.0040 (4)	0.0077 (5)	0.0070 (4)
O2	0.0204 (5)	0.0223 (5)	0.0281 (5)	−0.0032 (4)	0.0092 (4)	−0.0024 (4)
O3	0.0173 (5)	0.0213 (5)	0.0405 (6)	0.0001 (4)	0.0100 (5)	−0.0037 (4)
F1	0.0475 (6)	0.0447 (5)	0.0437 (6)	0.0017 (4)	0.0322 (5)	−0.0070 (4)
C1	0.0181 (6)	0.0214 (6)	0.0199 (6)	−0.0002 (5)	0.0113 (5)	−0.0007 (5)
N1	0.0156 (5)	0.0194 (5)	0.0234 (6)	0.0002 (4)	0.0098 (5)	−0.0011 (4)
C2	0.0164 (6)	0.0231 (6)	0.0216 (6)	−0.0006 (5)	0.0116 (6)	−0.0015 (5)
C3	0.0153 (6)	0.0238 (6)	0.0260 (7)	0.0022 (5)	0.0101 (6)	−0.0003 (5)
C4	0.0194 (6)	0.0227 (6)	0.0240 (7)	0.0026 (5)	0.0132 (6)	0.0004 (5)
N2	0.0165 (5)	0.0186 (5)	0.0239 (6)	−0.0011 (4)	0.0097 (5)	−0.0018 (4)
N3	0.0159 (5)	0.0209 (6)	0.0321 (6)	−0.0004 (4)	0.0082 (5)	−0.0034 (5)
N4	0.0175 (6)	0.0219 (6)	0.0372 (7)	−0.0014 (5)	0.0110 (6)	−0.0030 (5)
N5	0.0204 (6)	0.0195 (6)	0.0453 (8)	0.0012 (5)	0.0134 (6)	−0.0008 (5)
O1w	0.0246 (5)	0.0282 (5)	0.0290 (6)	−0.0010 (4)	0.0133 (5)	−0.0005 (4)

Geometric parameters (Å, º)

P1—O1	1.4865 (11)	C3—C4	1.3792 (17)
P1—O2	1.4957 (8)	C4—N2	1.3772 (16)
P1—O3	1.5251 (10)	C4—N5	1.3243 (17)
P1—F1	1.5717 (16)	N2—H1n2	0.855 (15)
O3—H1o3	0.9942 (9)	N3—H1n3	0.878 (16)
C1—N1	1.3401 (15)	N3—H2n3	0.877 (15)
C1—N2	1.3561 (16)	N4—H1n4	0.918 (16)
C1—N3	1.3138 (17)	N4—H2n4	0.794 (18)
N1—C2	1.3685 (15)	N5—H1n5	0.880 (19)
N1—H1n1	0.8580 (10)	N5—H2n5	0.881 (17)
C2—C3	1.3837 (18)	O1w—H1ow	0.83 (2)
C2—N4	1.3287 (16)	O1w—H2ow	0.840 (15)
C3—H1c3	0.94	H1ow—H2ow	1.36 (3)
O1—P1—O2	117.18 (5)	H1c3—C3—C4	120.66
O1—P1—O3	111.16 (7)	C3—C4—N2	118.84 (11)
O1—P1—F1	105.82 (8)	C3—C4—N5	123.77 (12)
O2—P1—O3	113.19 (6)	N2—C4—N5	117.39 (11)
O2—P1—F1	104.86 (7)	C1—N2—C4	121.35 (10)
O3—P1—F1	103.09 (7)	C1—N2—H1n2	117.1 (11)
P1—O3—H1o3	127.44 (8)	C4—N2—H1n2	121.5 (10)
N1—C1—N2	120.24 (11)	C1—N3—H1n3	116.5 (10)
N1—C1—N3	120.06 (11)	C1—N3—H2n3	120.6 (11)
N2—C1—N3	119.69 (11)	H1n3—N3—H2n3	122.4 (14)
C1—N1—C2	120.01 (10)	C2—N4—H1n4	118.5 (10)
C1—N1—H1o3	128.95 (9)	C2—N4—H2n4	117.6 (12)
C1—N1—H1n1	118.19 (10)	H1n4—N4—H2n4	123.5 (15)
C2—N1—H1o3	111.04 (8)	C4—N5—H1n5	114.3 (11)
C2—N1—H1n1	121.76 (11)	C4—N5—H2n5	121.1 (12)
N1—C2—C3	120.85 (11)	H1n5—N5—H2n5	124.5 (15)
N1—C2—N4	116.61 (11)	H1ow—O1w—H2ow	109 (2)
C3—C2—N4	122.54 (11)	O3—H1o3—N1	171.83 (6)
C2—C3—H1c3	120.66	O3—H1o3—H1n1	159.46 (5)
C2—C3—C4	118.69 (11)	N1—H1n1—H1o3	156.47 (6)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N2—H1n2···O1^i	0.855 (15)	1.862 (15)	2.7040 (14)	167.9 (15)
N3—H1n3···O2	0.878 (16)	1.994 (16)	2.8672 (15)	172.8 (19)
N3—H2n3···O1w^ii	0.877 (15)	1.964 (14)	2.8254 (14)	167 (3)
N4—H1n4···O2^iii	0.918 (16)	2.002 (19)	2.9112 (15)	170 (2)
N4—H2n4···F1^iv	0.794 (18)	2.463 (17)	2.9252 (16)	118.5 (12)
N5—H1n5···O1w^v	0.880 (19)	2.07 (2)	2.9084 (19)	160 (2)
N5—H2n5···O3^i	0.881 (17)	2.161 (18)	3.0132 (16)	162.5 (14)
O1w—H1ow···O2	0.83 (2)	1.92 (2)	2.746 (2)	175.6 (18)
O1w—H2ow···O1^ii	0.840 (15)	1.850 (14)	2.6737 (13)	166.7 (14)
O3—H1o3···N1	0.9942 (9)	1.5797 (10)	2.5677 (14)	171.83 (6)
N1—H1n1···O3	0.8580 (10)	1.7222 (9)	2.5677 (14)	168.05 (6)

Symmetry codes: (i) x, y−1, z; (ii) −x+1/2, y−1/2, −z+1/2; (iii) x+1/2, −y+3/2, z+1/2; (iv) −x+1, y, −z+3/2; (v) −x+1, −y+1, −z+1.

2,4,6-triaminopyrimidinium(1+) hydrogen trioxofluorophosphate(1-) (0.56) : 2,4,6-triaminopyrimidinium(2+) trioxofluorophosphate(2-) (0.44) monohydrate (VIII)

Crystal data

C4H11FN5O4P	F(000) = 1008
Mr = 243.1	The reflections taken into account for the refinement of the unit cell parameters fulfilled the condition I>/σ(I)>20.
Monoclinic, C2/c	Dx = 1.649 Mg m^−3
Hall symbol: -C 2yc	Mo Kα radiation, λ = 0.71073 Å
a = 20.5473 (7) Å	Cell parameters from 8373 reflections
b = 8.8249 (2) Å	θ = 2.6–30.0°
c = 13.8851 (5) Å	µ = 0.30 mm^−1
β = 128.914 (1)°	T = 220 K
V = 1959.04 (11) Å^3	Plate, yellow
Z = 8	0.31 × 0.21 × 0.11 mm

Data collection

Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS diffractometer	2845 independent reflections
Radiation source: IµS micro-focus sealed tube	2272 reflections with I > 3σ(I)
Quazar Mo multilayer optic monochromator	Rint = 0.025
Detector resolution: 10.24 pixels mm^-1	θmax = 30.0°, θmin = 2.6°
ω and φ scans	h = −28→26
Absorption correction: multi-scan SADABS (Bruker, 2016)	k = −12→10
Tmin = 0.914, Tmax = 0.962	l = −18→19
9737 measured reflections

Refinement

Refinement on F^2	H atoms treated by a mixture of independent and constrained refinement
R[F > 3σ(F)] = 0.034	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0004I^2)
wR(F) = 0.079	(Δ/σ)max = 0.031
S = 1.93	Δρmax = 0.29 e Å^−3
2845 reflections	Δρmin = −0.32 e Å^−3
166 parameters	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
2 restraints	Extinction coefficient: 8400 (1600)
0 constraints

Special details

Refinement. The position of the atom H1n1 was determined by the inspection of the difference electron map. The position of this hydrogen atom was fixed and its displacement parameter was refined freely. The diffractions 3 3 0, 3 5 0, 2 2 1, 3 3 2 for which |I_obs - I_calc| > 15/σ(I) were discarded from the refinement.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
P1	0.350323 (19)	0.97046 (4)	0.50570 (3)	0.02112 (18)
O1	0.34333 (6)	1.12580 (11)	0.45861 (10)	0.0385 (6)
O2	0.28674 (5)	0.85654 (10)	0.41461 (8)	0.0266 (5)
O3	0.43987 (5)	0.91155 (11)	0.58298 (9)	0.0302 (5)
F1	0.33555 (6)	0.98808 (10)	0.60337 (8)	0.0406 (5)
C1	0.41860 (7)	0.51543 (14)	0.54516 (12)	0.0195 (6)
N1	0.47414 (6)	0.62823 (12)	0.60551 (10)	0.0204 (5)
C2	0.55780 (7)	0.59582 (15)	0.68882 (11)	0.0195 (6)
C3	0.58605 (8)	0.44798 (14)	0.70994 (12)	0.0224 (6)
H1c3	0.643573	0.426346	0.766235	0.0268*
C4	0.52817 (7)	0.33252 (14)	0.64674 (12)	0.0212 (6)
N2	0.44448 (6)	0.36966 (12)	0.56385 (10)	0.0208 (5)
H1n2	0.4074 (9)	0.2969 (17)	0.5243 (13)	0.025*
N3	0.33805 (7)	0.54645 (14)	0.46753 (11)	0.0265 (6)
H1n3	0.3232 (10)	0.6423 (19)	0.4552 (15)	0.0318*
H2n3	0.3018 (10)	0.4704 (17)	0.4205 (15)	0.0318*
N4	0.60898 (7)	0.71324 (14)	0.74705 (11)	0.0285 (6)
H1n4	0.6647 (10)	0.6953 (18)	0.8059 (15)	0.0342*
H2n4	0.5896 (10)	0.796 (2)	0.7339 (15)	0.0342*
N5	0.54804 (8)	0.18757 (14)	0.66112 (12)	0.0320 (7)
H1n5	0.6019 (11)	0.1689 (19)	0.7151 (16)	0.0384*
H2n5	0.5090 (10)	0.1127 (19)	0.6194 (15)	0.0384*
O1w	0.27277 (6)	0.82405 (11)	0.20598 (9)	0.0282 (5)
H1ow	0.2760 (11)	0.8280 (19)	0.2699 (14)	0.0423*
H2ow	0.2426 (10)	0.7469 (18)	0.1617 (15)	0.0423*
H1o3	0.449646	0.792201	0.582985	0.081 (8)*	0.56 (5)
H1n1	0.453105	0.736494	0.58102	0.081 (8)*	0.44 (5)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
P1	0.01706 (17)	0.01578 (17)	0.02187 (18)	−0.00013 (12)	0.00807 (14)	0.00013 (13)
O1	0.0293 (5)	0.0214 (5)	0.0362 (6)	−0.0033 (4)	0.0068 (5)	0.0068 (4)
O2	0.0190 (4)	0.0215 (5)	0.0270 (5)	−0.0030 (4)	0.0086 (4)	−0.0025 (4)
O3	0.0160 (4)	0.0199 (5)	0.0389 (6)	−0.0003 (4)	0.0096 (4)	−0.0038 (4)
F1	0.0441 (5)	0.0421 (5)	0.0418 (5)	0.0013 (4)	0.0300 (5)	−0.0071 (4)
C1	0.0173 (5)	0.0207 (6)	0.0195 (6)	−0.0001 (5)	0.0111 (5)	−0.0009 (5)
N1	0.0146 (5)	0.0190 (5)	0.0221 (5)	0.0003 (4)	0.0089 (4)	−0.0009 (4)
C2	0.0149 (5)	0.0224 (6)	0.0201 (6)	−0.0010 (5)	0.0105 (5)	−0.0012 (5)
C3	0.0138 (5)	0.0226 (6)	0.0252 (6)	0.0014 (5)	0.0096 (5)	−0.0005 (5)
C4	0.0183 (6)	0.0218 (6)	0.0224 (6)	0.0023 (5)	0.0122 (5)	0.0003 (5)
N2	0.0150 (5)	0.0176 (5)	0.0235 (5)	−0.0011 (4)	0.0090 (5)	−0.0018 (4)
N3	0.0149 (5)	0.0206 (5)	0.0306 (6)	0.0002 (4)	0.0078 (5)	−0.0026 (5)
N4	0.0167 (5)	0.0206 (6)	0.0357 (7)	−0.0019 (5)	0.0104 (5)	−0.0029 (5)
N5	0.0191 (6)	0.0192 (6)	0.0435 (7)	0.0014 (5)	0.0128 (6)	−0.0009 (5)
O1w	0.0230 (5)	0.0264 (5)	0.0281 (5)	−0.0013 (4)	0.0126 (4)	−0.0006 (4)

Geometric parameters (Å, º)

P1—O1	1.4864 (11)	C3—C4	1.3826 (17)
P1—O2	1.4971 (8)	C4—N2	1.3793 (15)
P1—O3	1.5254 (10)	C4—N5	1.3192 (18)
P1—F1	1.5726 (15)	N2—H1n2	0.878 (14)
O3—H1o3	1.0722 (10)	N3—H1n3	0.879 (17)
C1—N1	1.3395 (15)	N3—H2n3	0.906 (14)
C1—N2	1.3533 (16)	N4—H1n4	0.910 (15)
C1—N3	1.3170 (16)	N4—H2n4	0.793 (18)
N1—C2	1.3698 (14)	N5—H1n5	0.879 (17)
N1—H1n1	1.0152 (10)	N5—H2n5	0.912 (16)
C2—C3	1.3826 (18)	O1w—H1ow	0.85 (2)
C2—N4	1.3286 (16)	O1w—H2ow	0.864 (14)
C3—H1c3	0.94
O1—P1—O2	117.12 (5)	H1c3—C3—C4	120.61
O1—P1—O3	111.37 (7)	C3—C4—N2	118.62 (11)
O1—P1—F1	105.69 (7)	C3—C4—N5	123.88 (11)
O2—P1—O3	113.10 (6)	N2—C4—N5	117.50 (11)
O2—P1—F1	104.84 (7)	C1—N2—C4	121.31 (10)
O3—P1—F1	103.18 (6)	C1—N2—H1n2	119.6 (10)
P1—O3—H1o3	118.55 (7)	C4—N2—H1n2	119.1 (10)
N1—C1—N2	120.57 (10)	C1—N3—H1n3	117.6 (10)
N1—C1—N3	119.76 (11)	C1—N3—H2n3	118.5 (11)
N2—C1—N3	119.67 (11)	H1n3—N3—H2n3	123.1 (13)
C1—N1—C2	119.82 (11)	C2—N4—H1n4	118.6 (10)
C1—N1—H1o3	122.98 (8)	C2—N4—H2n4	118.9 (11)
C1—N1—H1n1	118.27 (9)	H1n4—N4—H2n4	122.2 (14)
C2—N1—H1o3	117.16 (9)	C4—N5—H1n5	114.5 (11)
C2—N1—H1n1	121.59 (10)	C4—N5—H2n5	122.8 (11)
N1—C2—C3	120.88 (11)	H1n5—N5—H2n5	122.7 (15)
N1—C2—N4	116.41 (11)	H1ow—O1w—H2ow	109 (2)
C3—C2—N4	122.72 (11)	O3—H1o3—N1	170.59 (6)
C2—C3—H1c3	120.61	O3—H1o3—H1n1	177.48 (4)
C2—C3—C4	118.79 (11)	O3—H1n1—N1	163.96 (6)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N2—H1n2···O1^i	0.878 (14)	1.826 (15)	2.6964 (14)	171.2 (13)
N3—H1n3···O2	0.879 (17)	1.980 (16)	2.8578 (15)	175.7 (19)
N3—H2n3···O1w^ii	0.906 (14)	1.929 (14)	2.8194 (14)	167 (2)
N4—H1n4···O2^iii	0.910 (15)	2.005 (17)	2.9080 (15)	171 (2)
N4—H2n4···F1^iv	0.793 (18)	2.447 (17)	2.9192 (16)	119.3 (11)
N5—H1n5···O1w^v	0.879 (17)	2.07 (2)	2.9045 (18)	158 (2)
N5—H2n5···O3^i	0.912 (16)	2.127 (18)	3.0035 (16)	160.9 (16)
O1w—H1ow···O2	0.85 (2)	1.90 (2)	2.7408 (19)	174.4 (17)
O1w—H2ow···O1^ii	0.864 (14)	1.829 (14)	2.6694 (13)	163.6 (14)
O3—H1o3···N1	1.0722 (10)	1.4991 (10)	2.5629 (14)	170.59 (6)
N1—H1n1···O3	1.0152 (10)	1.5718 (10)	2.5629 (14)	163.96 (6)

Symmetry codes: (i) x, y−1, z; (ii) −x+1/2, y−1/2, −z+1/2; (iii) x+1/2, −y+3/2, z+1/2; (iv) −x+1, y, −z+3/2; (v) −x+1, −y+1, −z+1.

2,4,6-triaminopyrimidinium(2+) trioxofluorophosphate(2-) monohydrate (IX)

Crystal data

(C4N5H9)(PO3F)(H2O)	F(000) = 1008
Mr = 243.1	The reflections taken into account for the refinement of the unit cell parameters fulfilled the condition I>/σ(I)>20.
Monoclinic, C2/c	Dx = 1.651 Mg m^−3
Hall symbol: -C 2yc	Mo Kα radiation, λ = 0.71073 Å
a = 20.5418 (7) Å	Cell parameters from 7567 reflections
b = 8.8120 (2) Å	θ = 2.6–30.0°
c = 13.8845 (9) Å	µ = 0.30 mm^−1
β = 128.890 (1)°	T = 210 K
V = 1956.23 (15) Å^3	Plate, yellow
Z = 8	0.31 × 0.21 × 0.11 mm

Data collection

Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS diffractometer	2807 independent reflections
Radiation source: IµS micro-focus sealed tube	2312 reflections with I > 3σ(I)
Quazar Mo multilayer optic monochromator	Rint = 0.022
Detector resolution: 10.24 pixels mm^-1	θmax = 30°, θmin = 2.6°
ω and φ scans	h = −26→28
Absorption correction: multi-scan SADABS (Bruker, 2016)	k = −11→11
Tmin = 0.921, Tmax = 0.966	l = −19→19
8452 measured reflections

Refinement

Refinement on F^2	H atoms treated by a mixture of independent and constrained refinement
R[F > 3σ(F)] = 0.033	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0004I^2)
wR(F) = 0.080	(Δ/σ)max = 0.021
S = 2.02	Δρmax = 0.34 e Å^−3
2807 reflections	Δρmin = −0.35 e Å^−3
165 parameters	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
2 restraints	Extinction coefficient: 10700 (1300)
0 constraints

Special details

Refinement. The positions of the atoms H1n1 was determined by the evaluation of the difference electron map. The position of this hydrogen atom was fixed. Its displacement parameter was freely refined. The diffractions 1 1 0, 3 1 0, 3 3 0, 3 5 0, -5 1 3 for which |I_obs - I_calc| > 15/σ(I) were discarded from the refinement.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
P1	0.35041 (2)	0.97038 (3)	0.50590 (3)	0.01968 (18)
O1	0.34302 (7)	1.12613 (10)	0.45806 (9)	0.0360 (6)
O2	0.28661 (6)	0.85623 (9)	0.41488 (8)	0.0251 (5)
O3	0.43992 (6)	0.91125 (10)	0.58323 (9)	0.0283 (5)
F1	0.33530 (6)	0.98857 (10)	0.60321 (8)	0.0381 (6)
C1	0.41842 (8)	0.51504 (13)	0.54487 (11)	0.0183 (6)
N1	0.47428 (6)	0.62773 (11)	0.60562 (9)	0.0189 (5)
C2	0.55784 (8)	0.59563 (14)	0.68912 (11)	0.0186 (6)
C3	0.58623 (8)	0.44749 (13)	0.71017 (12)	0.0210 (6)
H1c3	0.643725	0.425681	0.766392	0.0252*
C4	0.52800 (8)	0.33213 (14)	0.64650 (11)	0.0200 (6)
N2	0.44466 (7)	0.36905 (11)	0.56396 (10)	0.0195 (5)
H1n2	0.4079 (10)	0.3026 (17)	0.5270 (14)	0.0234*
N3	0.33809 (7)	0.54605 (13)	0.46740 (11)	0.0249 (6)
H1n3	0.3237 (10)	0.6362 (19)	0.4577 (15)	0.0299*
H2n3	0.3015 (11)	0.4722 (17)	0.4200 (15)	0.0299*
N4	0.60918 (8)	0.71322 (13)	0.74760 (11)	0.0267 (6)
H1n4	0.6650 (11)	0.6945 (17)	0.8088 (15)	0.0321*
H2n4	0.5886 (11)	0.7940 (19)	0.7336 (15)	0.0321*
N5	0.54825 (8)	0.18666 (13)	0.66130 (12)	0.0300 (7)
H1n5	0.6033 (12)	0.1710 (18)	0.7156 (16)	0.036*
H2n5	0.5100 (11)	0.1159 (19)	0.6236 (15)	0.036*
O1w	0.27281 (6)	0.82425 (11)	0.20638 (9)	0.0266 (5)
H1ow	0.2746 (11)	0.8272 (19)	0.2672 (14)	0.0399*
H2ow	0.2420 (10)	0.7494 (17)	0.1616 (15)	0.0399*
H1n1	0.455514	0.735929	0.590958	0.097 (8)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
P1	0.01591 (18)	0.01498 (17)	0.01975 (17)	−0.00025 (11)	0.00714 (14)	0.00009 (11)
O1	0.0272 (6)	0.0199 (5)	0.0333 (6)	−0.0036 (4)	0.0056 (5)	0.0066 (4)
O2	0.0184 (5)	0.0204 (4)	0.0250 (5)	−0.0030 (3)	0.0081 (4)	−0.0024 (3)
O3	0.0151 (5)	0.0197 (4)	0.0350 (5)	−0.0004 (4)	0.0084 (4)	−0.0033 (4)
F1	0.0413 (6)	0.0402 (5)	0.0385 (5)	0.0017 (4)	0.0278 (5)	−0.0063 (4)
C1	0.0158 (6)	0.0195 (6)	0.0179 (6)	−0.0001 (5)	0.0098 (5)	−0.0006 (4)
N1	0.0131 (5)	0.0174 (5)	0.0208 (5)	0.0010 (4)	0.0080 (5)	−0.0005 (4)
C2	0.0145 (6)	0.0216 (6)	0.0186 (6)	−0.0006 (5)	0.0098 (5)	−0.0009 (5)
C3	0.0125 (6)	0.0215 (6)	0.0231 (6)	0.0010 (5)	0.0083 (5)	−0.0007 (5)
C4	0.0169 (6)	0.0208 (6)	0.0208 (6)	0.0026 (5)	0.0112 (5)	0.0006 (5)
N2	0.0138 (5)	0.0164 (5)	0.0214 (5)	−0.0012 (4)	0.0077 (5)	−0.0013 (4)
N3	0.0142 (5)	0.0183 (5)	0.0290 (6)	−0.0001 (4)	0.0073 (5)	−0.0027 (4)
N4	0.0156 (6)	0.0194 (6)	0.0331 (6)	−0.0015 (4)	0.0094 (5)	−0.0027 (4)
N5	0.0176 (6)	0.0181 (6)	0.0404 (7)	0.0010 (4)	0.0115 (6)	−0.0008 (5)
O1w	0.0216 (5)	0.0252 (5)	0.0256 (5)	−0.0016 (4)	0.0112 (4)	−0.0008 (4)

Geometric parameters (Å, º)

P1—O1	1.4904 (11)	C4—N2	1.3735 (16)
P1—O2	1.4989 (8)	C4—N5	1.3233 (17)
P1—O3	1.5252 (10)	N2—H1n2	0.831 (15)
P1—F1	1.5730 (15)	N3—H1n3	0.828 (17)
C1—N1	1.3412 (15)	N3—H2n3	0.894 (14)
C1—N2	1.3551 (16)	N4—H1n4	0.917 (16)
C1—N3	1.3137 (17)	N4—H2n4	0.787 (18)
N1—C2	1.3682 (15)	N5—H1n5	0.891 (18)
N1—H1n1	1.0003 (10)	N5—H2n5	0.874 (17)
C2—C3	1.3840 (17)	O1w—H1ow	0.82 (2)
C2—N4	1.3304 (16)	O1w—H2ow	0.853 (14)
C3—H1c3	0.94	H1ow—H2ow	1.36 (3)
C3—C4	1.3849 (17)
O1—P1—O2	116.86 (5)	H1c3—C3—C4	120.75
O1—P1—O3	111.64 (7)	C3—C4—N2	118.90 (11)
O1—P1—F1	105.61 (7)	C3—C4—N5	123.41 (11)
O2—P1—O3	113.19 (6)	N2—C4—N5	117.69 (11)
O2—P1—F1	104.66 (7)	C1—N2—C4	121.49 (10)
O3—P1—F1	103.35 (6)	C1—N2—H1n2	116.9 (11)
P1—O3—H1n1	119.28 (6)	C4—N2—H1n2	121.5 (11)
N1—C1—N2	120.11 (11)	C1—N3—H1n3	118.0 (11)
N1—C1—N3	119.99 (11)	C1—N3—H2n3	119.6 (11)
N2—C1—N3	119.90 (11)	H1n3—N3—H2n3	121.9 (14)
C1—N1—C2	120.18 (10)	C2—N4—H1n4	118.4 (10)
C1—N1—H1n1	120.63 (10)	C2—N4—H2n4	117.1 (12)
C2—N1—H1n1	119.19 (9)	H1n4—N4—H2n4	123.9 (14)
N1—C2—C3	120.80 (10)	C4—N5—H1n5	112.9 (10)
N1—C2—N4	116.63 (11)	C4—N5—H2n5	121.4 (12)
C3—C2—N4	122.57 (11)	H1n5—N5—H2n5	125.6 (15)
C2—C3—H1c3	120.75	H1ow—O1w—H2ow	108 (2)
C2—C3—C4	118.49 (11)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N2—H1n2···O1^i	0.831 (15)	1.872 (15)	2.6922 (14)	168.5 (16)
N3—H1n3···O2	0.828 (17)	2.031 (16)	2.8553 (14)	173 (2)
N3—H2n3···O1w^ii	0.894 (14)	1.936 (14)	2.8160 (14)	168 (2)
N4—H1n4···O2^iii	0.917 (16)	1.997 (19)	2.9023 (16)	169 (2)
N4—H2n4···F1^iv	0.787 (18)	2.464 (16)	2.9176 (15)	118.0 (11)
N5—H1n5···O1w^v	0.891 (18)	2.05 (2)	2.9010 (19)	160 (2)
N5—H2n5···O3^i	0.874 (17)	2.151 (18)	2.9981 (16)	163.2 (14)
O1w—H1ow···O2	0.82 (2)	1.92 (2)	2.740 (2)	173.1 (17)
O1w—H2ow···O1^ii	0.853 (14)	1.829 (14)	2.6647 (13)	165.8 (14)
N1—H1n1···O3	1.0003 (10)	1.5678 (9)	2.5615 (13)	171.62 (6)

Symmetry codes: (i) x, y−1, z; (ii) −x+1/2, y−1/2, −z+1/2; (iii) x+1/2, −y+3/2, z+1/2; (iv) −x+1, y, −z+3/2; (v) −x+1, −y+1, −z+1.

2,4,6-triaminopyrimidinium(2+) fluorophosphonate(2-) monohydrate (X)

Crystal data

(C4N5H9)(PO3F)(H2O)	F(000) = 1008
Mr = 243.1	The reflections taken into account for the refinement of the unit cell parameters fulfilled the condition I/σ(I)>20.
Monoclinic, C2/c	Dx = 1.654 Mg m^−3
Hall symbol: -C 2yc	Mo Kα radiation, λ = 0.71073 Å
a = 20.5237 (6) Å	Cell parameters from 9956 reflections
b = 8.8033 (2) Å	θ = 2.6–30.0°
c = 13.8813 (4) Å	µ = 0.30 mm^−1
β = 128.850 (1)°	T = 200 K
V = 1953.22 (10) Å^3	Plate, yellow
Z = 8	0.31 × 0.21 × 0.11 mm

Data collection

Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS diffractometer	2834 independent reflections
Radiation source: IµS micro-focus sealed tube	2541 reflections with I > 3σ(I)
Quazar Mo multilayer optic monochromator	Rint = 0.022
Detector resolution: 10.24 pixels mm^-1	θmax = 30°, θmin = 2.6°
ω and φ scans	h = −26→28
Absorption correction: multi-scan SADABS (Bruker, 2016)	k = −12→11
Tmin = 0.910, Tmax = 0.962	l = −19→17
19206 measured reflections

Refinement

Refinement on F^2	H atoms treated by a mixture of independent and constrained refinement
R[F > 3σ(F)] = 0.029	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0004I^2)
wR(F) = 0.077	(Δ/σ)max = 0.030
S = 2.45	Δρmax = 0.40 e Å^−3
2834 reflections	Δρmin = −0.28 e Å^−3
165 parameters	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
2 restraints	Extinction coefficient: 12400 (1600)
0 constraints

Special details

Refinement. The positions of the atoms H1n1 and H1o3 were determined from the evaluation of the difference electron map. The positions of these hydrogen atoms were fixed and their displacement parameters refined as equal. The occupational parameters of these hydrogens were refined under the condition that their sum equalled to 1. The diffractions 1 1 0, 3 3 0, 3 5 0, -4 2 1, 2 2 1, 4 4 1, -2 4 1, -5 1 2, -3 3 2, 3 3 2, -8 4 2, -5 1 3, -2 2 3, 6 2 3, -13 1 4, -6 2 4, -6 4 5, -8 0 6, -9 1 6, -7 3 6 for which |I_obs - I_calc|/σ(I) > 14 were discarded from the refinement.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
P1	0.350396 (15)	0.97028 (3)	0.50601 (2)	0.01838 (14)
O1	0.34280 (5)	1.12648 (8)	0.45794 (8)	0.0341 (4)
O2	0.28648 (4)	0.85612 (8)	0.41478 (7)	0.0238 (4)
O3	0.43993 (5)	0.91138 (8)	0.58341 (7)	0.0268 (4)
F1	0.33521 (5)	0.98844 (8)	0.60345 (7)	0.0359 (4)
C1	0.41830 (6)	0.51502 (10)	0.54460 (9)	0.0172 (4)
N1	0.47430 (5)	0.62769 (9)	0.60573 (8)	0.0179 (4)
C2	0.55790 (6)	0.59573 (10)	0.68920 (9)	0.0172 (4)
C3	0.58641 (6)	0.44727 (11)	0.71040 (9)	0.0202 (5)
H1c3	0.643914	0.425399	0.766717	0.0243*
C4	0.52796 (6)	0.33167 (11)	0.64643 (9)	0.0190 (5)
N2	0.44442 (5)	0.36855 (9)	0.56373 (8)	0.0186 (4)
H1n2	0.4064 (8)	0.2996 (14)	0.5241 (12)	0.0223*
N3	0.33799 (6)	0.54637 (10)	0.46722 (9)	0.0236 (4)
H1n3	0.3245 (9)	0.6424 (17)	0.4572 (13)	0.0283*
H2n3	0.3011 (9)	0.4714 (15)	0.4187 (13)	0.0283*
N4	0.60900 (6)	0.71363 (10)	0.74763 (9)	0.0252 (5)
H1n4	0.6612 (10)	0.6986 (15)	0.8068 (14)	0.0302*
H2n4	0.5887 (9)	0.7974 (17)	0.7344 (13)	0.0302*
N5	0.54828 (6)	0.18603 (10)	0.66124 (10)	0.0283 (5)
H1n5	0.6020 (10)	0.1673 (16)	0.7156 (14)	0.0339*
H2n5	0.5104 (10)	0.1185 (17)	0.6208 (13)	0.0339*
O1w	0.27281 (5)	0.82441 (9)	0.20649 (7)	0.0249 (4)
H1ow	0.2764 (9)	0.8271 (16)	0.2702 (13)	0.0373*
H2ow	0.2417 (9)	0.7499 (17)	0.1632 (13)	0.0373*
H1n1	0.456742	0.722166	0.589802	0.072 (6)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
P1	0.01520 (14)	0.01325 (13)	0.01893 (14)	−0.00022 (8)	0.00695 (11)	0.00012 (8)
O1	0.0261 (4)	0.0184 (3)	0.0320 (4)	−0.0028 (3)	0.0058 (4)	0.0066 (3)
O2	0.0175 (3)	0.0190 (3)	0.0237 (4)	−0.0031 (3)	0.0075 (3)	−0.0026 (3)
O3	0.0148 (3)	0.0178 (3)	0.0335 (4)	−0.0004 (3)	0.0083 (3)	−0.0029 (3)
F1	0.0392 (4)	0.0369 (4)	0.0368 (4)	0.0021 (3)	0.0264 (4)	−0.0055 (3)
C1	0.0152 (4)	0.0177 (4)	0.0176 (4)	0.0000 (3)	0.0098 (4)	−0.0004 (3)
N1	0.0134 (4)	0.0151 (3)	0.0203 (4)	0.0009 (3)	0.0081 (3)	−0.0003 (3)
C2	0.0137 (4)	0.0192 (4)	0.0173 (4)	−0.0007 (3)	0.0091 (4)	−0.0010 (3)
C3	0.0134 (4)	0.0194 (4)	0.0226 (5)	0.0012 (3)	0.0088 (4)	−0.0008 (3)
C4	0.0166 (4)	0.0189 (4)	0.0209 (5)	0.0017 (3)	0.0113 (4)	0.0003 (3)
N2	0.0143 (4)	0.0152 (4)	0.0207 (4)	−0.0010 (3)	0.0082 (3)	−0.0016 (3)
N3	0.0138 (4)	0.0179 (4)	0.0267 (4)	0.0000 (3)	0.0068 (4)	−0.0025 (3)
N4	0.0147 (4)	0.0183 (4)	0.0315 (5)	−0.0014 (3)	0.0091 (4)	−0.0027 (3)
N5	0.0174 (4)	0.0163 (4)	0.0382 (6)	0.0013 (3)	0.0112 (4)	−0.0006 (4)
O1w	0.0201 (4)	0.0234 (4)	0.0244 (4)	−0.0011 (3)	0.0106 (3)	−0.0006 (3)

Geometric parameters (Å, º)

P1—O1	1.4933 (9)	C4—N2	1.3761 (12)
P1—O2	1.5001 (7)	C4—N5	1.3238 (13)
P1—O3	1.5241 (8)	N2—H1n2	0.861 (13)
P1—F1	1.5751 (12)	N3—H1n3	0.873 (15)
C1—N1	1.3421 (12)	N3—H2n3	0.907 (13)
C1—N2	1.3572 (12)	N4—H1n4	0.857 (13)
C1—N3	1.3135 (13)	N4—H2n4	0.809 (16)
N1—C2	1.3680 (12)	N5—H1n5	0.876 (15)
N1—H1n1	0.8778 (8)	N5—H2n5	0.852 (14)
C2—C3	1.3860 (13)	O1w—H1ow	0.84 (2)
C2—N4	1.3297 (12)	O1w—H2ow	0.847 (13)
C3—H1c3	0.94	H1ow—H2ow	1.36 (2)
C3—C4	1.3881 (13)
O1—P1—O2	116.66 (4)	H1c3—C3—C4	120.81
O1—P1—O3	111.72 (5)	C3—C4—N2	119.03 (9)
O1—P1—F1	105.60 (6)	C3—C4—N5	123.30 (9)
O2—P1—O3	113.35 (4)	N2—C4—N5	117.67 (8)
O2—P1—F1	104.69 (6)	C1—N2—C4	121.33 (8)
O3—P1—F1	103.28 (5)	C1—N2—H1n2	117.1 (9)
P1—O3—H1n1	119.20 (4)	C4—N2—H1n2	121.5 (9)
N1—C1—N2	120.13 (8)	C1—N3—H1n3	116.4 (9)
N1—C1—N3	119.96 (9)	C1—N3—H2n3	119.3 (10)
N2—C1—N3	119.91 (8)	H1n3—N3—H2n3	123.5 (12)
C1—N1—C2	120.34 (8)	C2—N4—H1n4	119.8 (9)
C1—N1—H1n1	119.18 (8)	C2—N4—H2n4	118.4 (10)
C2—N1—H1n1	120.46 (8)	H1n4—N4—H2n4	120.9 (12)
N1—C2—C3	120.79 (8)	C4—N5—H1n5	114.8 (9)
N1—C2—N4	116.51 (8)	C4—N5—H2n5	120.3 (10)
C3—C2—N4	122.70 (8)	H1n5—N5—H2n5	124.9 (14)
C2—C3—H1c3	120.81	H1ow—O1w—H2ow	107.4 (18)
C2—C3—C4	118.37 (9)	O3—H1n1—N1	169.71 (5)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N2—H1n2···O1^i	0.861 (13)	1.835 (13)	2.6843 (11)	168.6 (12)
N3—H1n3···O2	0.873 (15)	1.980 (14)	2.8492 (11)	173.7 (14)
N3—H2n3···O1w^ii	0.907 (13)	1.920 (12)	2.8151 (11)	168 (2)
N4—H1n4···O2^iii	0.857 (13)	2.063 (16)	2.9026 (12)	166 (2)
N4—H2n4···F1^iv	0.809 (16)	2.434 (14)	2.9098 (12)	118.6 (9)
N5—H1n5···O1w^v	0.876 (15)	2.07 (2)	2.8990 (14)	157 (2)
N5—H2n5···O3^i	0.852 (14)	2.178 (16)	2.9906 (12)	159.4 (14)
O1w—H1ow···O2	0.84 (2)	1.90 (2)	2.7385 (16)	173.8 (14)
O1w—H2ow···O1^ii	0.847 (13)	1.832 (12)	2.6611 (10)	165.6 (13)
N1—H1n1···O3	0.8778 (8)	1.6920 (7)	2.5605 (11)	169.71 (5)

Symmetry codes: (i) x, y−1, z; (ii) −x+1/2, y−1/2, −z+1/2; (iii) x+1/2, −y+3/2, z+1/2; (iv) −x+1, y, −z+3/2; (v) −x+1, −y+1, −z+1.

2,4,6-triaminopyrimidinium(2+) fluorophosphonate(2-) monohydrate (XI)

Crystal data

(C4N5H9)(PO3F)(H2O)	F(000) = 1008
Mr = 243.1	The reflections taken into account for the refinement of the unit cell parameters fulfilled the condition I>/σ(I)>20.
Monoclinic, C2/c	Dx = 1.655 Mg m^−3
Hall symbol: -C 2yc	Mo Kα radiation, λ = 0.71073 Å
a = 20.5134 (6) Å	Cell parameters from 7492 reflections
b = 8.7963 (2) Å	θ = 2.6–30.0°
c = 13.8768 (4) Å	µ = 0.30 mm^−1
β = 128.806 (1)°	T = 190 K
V = 1951.27 (10) Å^3	Plate, yellow
Z = 8	0.31 × 0.21 × 0.11 mm

Data collection

Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS diffractometer	2818 independent reflections
Radiation source: IµS micro-focus sealed tube	2355 reflections with I > 3σ(I)
Quazar Mo multilayer optic monochromator	Rint = 0.021
Detector resolution: 10.24 pixels mm^-1	θmax = 30.0°, θmin = 2.6°
ω and φ scans	h = −25→28
Absorption correction: multi-scan SADABS (Bruker, 2016)	k = −12→11
Tmin = 0.915, Tmax = 0.965	l = −19→17
8385 measured reflections

Refinement

Refinement on F^2	H atoms treated by a mixture of independent and constrained refinement
R[F > 3σ(F)] = 0.032	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0004I^2)
wR(F) = 0.081	(Δ/σ)max = 0.015
S = 2.04	Δρmax = 0.38 e Å^−3
2818 reflections	Δρmin = −0.33 e Å^−3
165 parameters	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
2 restraints	Extinction coefficient: 10400 (1300)
0 constraints

Special details

Refinement. The positions of the atom H1n1 was determined from the evaluation of the difference electron map. The positions of this hydrogen atom was fixed and its displacement parameter was refined freely. The occupational parameters of these hydrogens were refined under the condition that their sum equalled to 1. The diffractions 1 1 0, 3 3 0 and 3 5 0, 2 2 1, -5 1 3 for which |I_obs - I_calc|/σ(I) > 13 were discarded from the refinement. It should be added that the difference electron map has also revealed another peak closer to N. However, the split atom model in which the displacement parameters were refined as equal while the occupational parameters were refined under the condition of their sum equal to 1 yielded larger occupancy for the hydrogen closer to O3, i. e. in cotrast to the difference electron density map.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
P1	0.35045 (2)	0.97027 (3)	0.50617 (3)	0.01741 (17)
O1	0.34260 (6)	1.12639 (10)	0.45772 (9)	0.0322 (5)
O2	0.28656 (6)	0.85578 (9)	0.41511 (8)	0.0223 (5)
O3	0.43986 (6)	0.91124 (10)	0.58339 (9)	0.0248 (5)
F1	0.33502 (6)	0.98897 (9)	0.60331 (8)	0.0340 (5)
C1	0.41831 (8)	0.51447 (13)	0.54471 (11)	0.0162 (6)
N1	0.47436 (6)	0.62710 (11)	0.60589 (10)	0.0170 (5)
C2	0.55811 (7)	0.59540 (13)	0.68961 (11)	0.0164 (6)
C3	0.58630 (8)	0.44679 (13)	0.71039 (12)	0.0190 (6)
H1c3	0.643785	0.424794	0.766677	0.0228*
C4	0.52811 (8)	0.33123 (13)	0.64657 (11)	0.0180 (6)
N2	0.44445 (7)	0.36823 (11)	0.56363 (10)	0.0174 (5)
H1n2	0.4074 (10)	0.3005 (17)	0.5251 (14)	0.0209*
N3	0.33803 (7)	0.54588 (13)	0.46720 (11)	0.0221 (6)
H1n3	0.3233 (10)	0.6349 (18)	0.4580 (15)	0.0266*
H2n3	0.3022 (11)	0.4731 (17)	0.4216 (15)	0.0266*
N4	0.60923 (7)	0.71322 (13)	0.74807 (11)	0.0237 (6)
H1n4	0.6639 (11)	0.6939 (17)	0.8064 (15)	0.0285*
H2n4	0.5880 (11)	0.7910 (19)	0.7354 (15)	0.0285*
N5	0.54827 (8)	0.18559 (13)	0.66129 (12)	0.0266 (7)
H1n5	0.6041 (12)	0.1684 (18)	0.7149 (16)	0.032*
H2n5	0.5095 (11)	0.1143 (18)	0.6231 (15)	0.032*
O1w	0.27290 (6)	0.82467 (10)	0.20679 (9)	0.0237 (5)
H1ow	0.2754 (11)	0.8271 (18)	0.2686 (14)	0.0355*
H2ow	0.2417 (10)	0.7480 (17)	0.1625 (15)	0.0355*
H1n1	0.455679	0.723532	0.592916	0.094 (8)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
P1	0.01466 (17)	0.01267 (16)	0.01758 (18)	−0.00017 (11)	0.00656 (14)	0.00006 (11)
O1	0.0249 (5)	0.0173 (4)	0.0298 (6)	−0.0028 (4)	0.0052 (5)	0.0064 (4)
O2	0.0169 (5)	0.0176 (4)	0.0226 (5)	−0.0028 (3)	0.0076 (4)	−0.0022 (3)
O3	0.0141 (4)	0.0165 (4)	0.0308 (5)	−0.0002 (3)	0.0077 (4)	−0.0026 (4)
F1	0.0372 (5)	0.0354 (5)	0.0350 (5)	0.0012 (4)	0.0253 (5)	−0.0061 (4)
C1	0.0149 (6)	0.0169 (5)	0.0160 (6)	−0.0002 (4)	0.0092 (5)	−0.0002 (4)
N1	0.0121 (5)	0.0151 (5)	0.0190 (5)	0.0008 (4)	0.0074 (4)	−0.0005 (4)
C2	0.0134 (6)	0.0184 (6)	0.0163 (6)	−0.0003 (4)	0.0088 (5)	−0.0007 (4)
C3	0.0126 (6)	0.0185 (6)	0.0210 (6)	0.0010 (4)	0.0081 (5)	−0.0006 (4)
C4	0.0163 (6)	0.0181 (6)	0.0188 (6)	0.0022 (5)	0.0106 (5)	0.0007 (4)
N2	0.0128 (5)	0.0142 (5)	0.0196 (5)	−0.0013 (4)	0.0074 (5)	−0.0018 (4)
N3	0.0133 (5)	0.0154 (5)	0.0266 (6)	−0.0001 (4)	0.0072 (5)	−0.0026 (4)
N4	0.0140 (5)	0.0165 (5)	0.0298 (6)	−0.0007 (4)	0.0085 (5)	−0.0023 (4)
N5	0.0166 (6)	0.0150 (5)	0.0363 (7)	0.0007 (4)	0.0107 (6)	−0.0011 (4)
O1w	0.0201 (5)	0.0220 (5)	0.0229 (5)	−0.0011 (4)	0.0106 (4)	−0.0005 (4)

Geometric parameters (Å, º)

P1—O1	1.4927 (10)	C3—C4	1.3848 (16)
P1—O2	1.5010 (8)	C4—N2	1.3784 (16)
P1—O3	1.5227 (10)	C4—N5	1.3221 (16)
P1—F1	1.5745 (15)	N2—H1n2	0.842 (15)
C1—N1	1.3419 (14)	N3—H1n3	0.820 (17)
C1—N2	1.3545 (15)	N3—H2n3	0.876 (14)
C1—N3	1.3135 (16)	N4—H1n4	0.897 (16)
N1—C2	1.3701 (15)	N4—H2n4	0.770 (18)
N1—H1n1	0.9013 (10)	N5—H1n5	0.905 (18)
C2—C3	1.3847 (17)	N5—H2n5	0.882 (16)
C2—N4	1.3288 (16)	O1w—H1ow	0.83 (2)
C3—H1c3	0.94	O1w—H2ow	0.865 (14)
O1—P1—O2	116.57 (5)	H1c3—C3—C4	120.67
O1—P1—O3	111.90 (7)	C3—C4—N2	118.94 (11)
O1—P1—F1	105.47 (7)	C3—C4—N5	123.47 (11)
O2—P1—O3	113.26 (5)	N2—C4—N5	117.59 (10)
O2—P1—F1	104.65 (7)	C1—N2—C4	121.37 (10)
O3—P1—F1	103.46 (6)	C1—N2—H1n2	117.3 (11)
P1—O3—H1n1	118.75 (6)	C4—N2—H1n2	121.3 (10)
N1—C1—N2	120.03 (10)	C1—N3—H1n3	118.6 (11)
N1—C1—N3	120.01 (11)	C1—N3—H2n3	119.5 (11)
N2—C1—N3	119.96 (10)	H1n3—N3—H2n3	121.6 (14)
C1—N1—C2	120.53 (10)	C2—N4—H1n4	117.7 (10)
C1—N1—H1n1	118.69 (10)	C2—N4—H2n4	115.9 (12)
C2—N1—H1n1	120.74 (10)	H1n4—N4—H2n4	125.7 (15)
N1—C2—C3	120.45 (10)	C4—N5—H1n5	113.7 (10)
N1—C2—N4	116.70 (11)	C4—N5—H2n5	121.3 (11)
C3—C2—N4	122.84 (11)	H1n5—N5—H2n5	125.0 (15)
C2—C3—H1c3	120.67	H1ow—O1w—H2ow	107 (2)
C2—C3—C4	118.66 (11)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N2—H1n2···O1^i	0.842 (15)	1.852 (15)	2.6836 (13)	169.2 (15)
N3—H1n3···O2	0.820 (17)	2.034 (16)	2.8480 (14)	172 (2)
N3—H2n3···O1w^ii	0.876 (14)	1.952 (14)	2.8121 (13)	167 (2)
N4—H1n4···O2^iii	0.897 (16)	2.010 (18)	2.8992 (15)	171 (2)
N4—H2n4···F1^iv	0.770 (18)	2.471 (16)	2.9135 (15)	118.1 (12)
N5—H1n5···O1w^v	0.905 (18)	2.03 (2)	2.8981 (18)	161 (2)
N5—H2n5···O3^i	0.882 (16)	2.133 (18)	2.9875 (15)	163.0 (14)
O1w—H1ow···O2	0.83 (2)	1.91 (2)	2.7378 (19)	173.3 (17)
O1w—H2ow···O1^ii	0.865 (14)	1.817 (13)	2.6623 (12)	164.9 (13)
N1—H1n1···O3	0.9013 (10)	1.6719 (9)	2.5628 (13)	169.24 (8)

Symmetry codes: (i) x, y−1, z; (ii) −x+1/2, y−1/2, −z+1/2; (iii) x+1/2, −y+3/2, z+1/2; (iv) −x+1, y, −z+3/2; (v) −x+1, −y+1, −z+1.

2,4,6-triaminopyrimidinium(2+) fluorophosphonate(2-) monohydrate (XII)

Crystal data

(C4N5H9)(PO3F)(H2O)	F(000) = 1008
Mr = 243.1	The reflections taken into account for the refinement of the unit cell parameters fulfilled the condition I/σ(I)>20.
Monoclinic, C2/c	Dx = 1.661 Mg m^−3
Hall symbol: -C 2yc	Mo Kα radiation, λ = 0.71073 Å
a = 20.4891 (6) Å	Cell parameters from 7156 reflections
b = 8.7848 (2) Å	θ = 2.6–30.0°
c = 13.8632 (4) Å	µ = 0.31 mm^−1
β = 128.781 (1)°	T = 180 K
V = 1945.18 (10) Å^3	Plate, yellow
Z = 8	0.31 × 0.21 × 0.11 mm

Data collection

Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS diffractometer	2796 independent reflections
Radiation source: IµS micro-focus sealed tube	2316 reflections with I > 3σ(I)
Quazar Mo multilayer optic monochromator	Rint = 0.020
Detector resolution: 10.24 pixels mm^-1	θmax = 30.0°, θmin = 2.6°
ω and φ scans	h = −28→22
Absorption correction: multi-scan SADABS (Bruker, 2016)	k = −12→12
Tmin = 0.912, Tmax = 0.972	l = −19→19
7156 measured reflections

Refinement

Refinement on F^2	H atoms treated by a mixture of independent and constrained refinement
R[F > 3σ(F)] = 0.034	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0004I^2)
wR(F) = 0.080	(Δ/σ)max = 0.017
S = 1.97	Δρmax = 0.39 e Å^−3
2796 reflections	Δρmin = −0.38 e Å^−3
165 parameters	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
2 restraints	Extinction coefficient: 6300 (900)
0 constraints

Special details

Refinement. The position of the hydrogen H1n1 after its localization in the difference electron density map was fixed and its displacement parameter was freely refined. (There was no peak in the difference electron density map which was close to the atom O3.) The diffractions 1 1 0, 3 3 0, 3 5 0, -5 1 3 for which |I_obs - I_calc|/σ(I) > 15 were discarded from the refinement.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
P1	0.35053 (2)	0.97018 (3)	0.50633 (3)	0.01635 (18)
O1	0.34253 (7)	1.12649 (10)	0.45751 (10)	0.0304 (6)
O2	0.28650 (6)	0.85558 (9)	0.41521 (9)	0.0210 (5)
O3	0.43994 (6)	0.91146 (10)	0.58355 (9)	0.0230 (5)
F1	0.33490 (6)	0.98943 (9)	0.60337 (9)	0.0320 (5)
C1	0.41820 (8)	0.51439 (13)	0.54452 (12)	0.0155 (6)
N1	0.47445 (7)	0.62684 (11)	0.60601 (10)	0.0161 (6)
C2	0.55819 (8)	0.59510 (14)	0.68984 (12)	0.0157 (6)
C3	0.58638 (8)	0.44649 (13)	0.71052 (13)	0.0178 (7)
H1c3	0.643299	0.424675	0.766251	0.0214*
C4	0.52806 (8)	0.33076 (14)	0.64648 (12)	0.0165 (6)
N2	0.44456 (7)	0.36773 (11)	0.56365 (10)	0.0162 (6)
H1n2	0.4090 (10)	0.2998 (17)	0.5285 (15)	0.0195*
N3	0.33801 (8)	0.54590 (13)	0.46716 (12)	0.0208 (6)
H1n3	0.3238 (11)	0.6362 (18)	0.4578 (16)	0.025*
H2n3	0.3028 (11)	0.4747 (17)	0.4213 (16)	0.025*
N4	0.60925 (8)	0.71314 (13)	0.74852 (12)	0.0224 (7)
H1n4	0.6631 (12)	0.6949 (18)	0.8057 (16)	0.0269*
H2n4	0.5877 (11)	0.795 (2)	0.7336 (16)	0.0269*
N5	0.54836 (8)	0.18486 (13)	0.66138 (13)	0.0251 (7)
H1n5	0.6040 (12)	0.1708 (18)	0.7136 (17)	0.0301*
H2n5	0.5084 (11)	0.1124 (18)	0.6216 (16)	0.0301*
O1w	0.27295 (6)	0.82488 (11)	0.20713 (10)	0.0221 (5)
H1ow	0.2743 (11)	0.8306 (18)	0.2694 (15)	0.0331*
H2ow	0.2416 (10)	0.7499 (17)	0.1619 (15)	0.0331*
H1n1	0.453646	0.729637	0.583547	0.086 (8)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
P1	0.01333 (18)	0.01214 (16)	0.01654 (18)	−0.00013 (12)	0.00594 (15)	0.00009 (12)
O1	0.0227 (6)	0.0165 (4)	0.0286 (6)	−0.0023 (4)	0.0047 (5)	0.0060 (4)
O2	0.0155 (5)	0.0171 (4)	0.0210 (5)	−0.0027 (4)	0.0069 (4)	−0.0020 (4)
O3	0.0118 (5)	0.0161 (4)	0.0292 (6)	−0.0001 (4)	0.0070 (5)	−0.0020 (4)
F1	0.0343 (5)	0.0338 (5)	0.0329 (5)	0.0015 (4)	0.0234 (5)	−0.0057 (4)
C1	0.0144 (6)	0.0159 (5)	0.0157 (6)	0.0001 (5)	0.0091 (6)	−0.0003 (5)
N1	0.0109 (5)	0.0145 (5)	0.0178 (5)	0.0001 (4)	0.0066 (5)	−0.0005 (4)
C2	0.0129 (6)	0.0184 (6)	0.0156 (6)	−0.0003 (5)	0.0087 (6)	−0.0004 (5)
C3	0.0103 (6)	0.0180 (6)	0.0198 (6)	0.0012 (5)	0.0069 (6)	−0.0005 (5)
C4	0.0140 (6)	0.0168 (6)	0.0185 (6)	0.0023 (5)	0.0100 (6)	0.0010 (5)
N2	0.0116 (5)	0.0129 (5)	0.0181 (6)	−0.0011 (4)	0.0064 (5)	−0.0016 (4)
N3	0.0121 (6)	0.0147 (5)	0.0244 (6)	0.0006 (4)	0.0060 (5)	−0.0017 (5)
N4	0.0128 (6)	0.0159 (5)	0.0280 (7)	−0.0015 (4)	0.0077 (6)	−0.0025 (5)
N5	0.0149 (6)	0.0149 (5)	0.0342 (7)	0.0006 (5)	0.0098 (6)	−0.0008 (5)
O1w	0.0181 (5)	0.0207 (5)	0.0215 (5)	−0.0012 (4)	0.0095 (5)	−0.0008 (4)

Geometric parameters (Å, º)

P1—O1	1.4938 (11)	C4—N2	1.3748 (17)
P1—O2	1.5014 (8)	C4—N5	1.3232 (17)
P1—O3	1.5204 (10)	N2—H1n2	0.825 (15)
P1—F1	1.5749 (16)	N3—H1n3	0.827 (17)
C1—N1	1.3417 (15)	N3—H2n3	0.861 (15)
C1—N2	1.3574 (16)	N4—H1n4	0.881 (17)
C1—N3	1.3111 (17)	N4—H2n4	0.798 (18)
N1—C2	1.3690 (16)	N5—H1n5	0.898 (19)
N1—H1n1	0.9633 (10)	N5—H2n5	0.903 (17)
C2—C3	1.3830 (17)	O1w—H1ow	0.85 (2)
C2—N4	1.3287 (16)	O1w—H2ow	0.858 (14)
C3—H1c3	0.93	H1ow—H2ow	1.39 (3)
C3—C4	1.3859 (17)
O1—P1—O2	116.43 (5)	H1c3—C3—C4	120.69
O1—P1—O3	111.88 (7)	C3—C4—N2	118.97 (11)
O1—P1—F1	105.37 (7)	C3—C4—N5	123.37 (12)
O2—P1—O3	113.41 (6)	N2—C4—N5	117.66 (11)
O2—P1—F1	104.64 (7)	C1—N2—C4	121.48 (10)
O3—P1—F1	103.59 (7)	C1—N2—H1n2	118.4 (11)
N1—C1—N2	119.75 (11)	C4—N2—H1n2	120.0 (11)
N1—C1—N3	120.13 (11)	C1—N3—H1n3	117.9 (11)
N2—C1—N3	120.11 (11)	C1—N3—H2n3	119.5 (12)
C1—N1—C2	120.70 (10)	H1n3—N3—H2n3	122.1 (15)
C1—N1—H1n1	117.04 (10)	C2—N4—H1n4	118.1 (10)
C2—N1—H1n1	122.07 (10)	C2—N4—H2n4	116.5 (12)
N1—C2—C3	120.46 (11)	H1n4—N4—H2n4	125.0 (15)
N1—C2—N4	116.64 (11)	C4—N5—H1n5	112.1 (10)
C3—C2—N4	122.91 (12)	C4—N5—H2n5	120.8 (11)
C2—C3—H1c3	120.69	H1n5—N5—H2n5	127.1 (15)
C2—C3—C4	118.63 (12)	H1ow—O1w—H2ow	109 (2)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N2—H1n2···O1^i	0.825 (15)	1.860 (15)	2.6784 (14)	171.1 (18)
N3—H1n3···O2	0.827 (17)	2.020 (16)	2.8427 (14)	173 (2)
N3—H2n3···O1w^ii	0.861 (15)	1.962 (15)	2.8099 (14)	168 (3)
N4—H1n4···O2^iii	0.881 (17)	2.021 (19)	2.8950 (16)	171 (3)
N4—H2n4···F1^iv	0.798 (18)	2.462 (17)	2.9109 (15)	116.9 (12)
N5—H1n5···O1w^v	0.898 (19)	2.02 (2)	2.8939 (19)	163 (2)
N5—H2n5···O3^i	0.903 (17)	2.106 (18)	2.9774 (16)	162.1 (15)
O1w—H1ow···O2	0.85 (2)	1.89 (2)	2.733 (2)	174.4 (18)
O1w—H2ow···O1^ii	0.858 (14)	1.820 (14)	2.6609 (12)	166.3 (14)
N1—H1n1···O3	0.9633 (10)	1.6218 (9)	2.5637 (13)	164.77 (6)

Symmetry codes: (i) x, y−1, z; (ii) −x+1/2, y−1/2, −z+1/2; (iii) x+1/2, −y+3/2, z+1/2; (iv) −x+1, y, −z+3/2; (v) −x+1, −y+1, −z+1.

2,4,6-triaminopyrimidinium(2+) fluorophosphonate(2-) monohydrate (XIII)

Crystal data

(C4N5H9)(PO3F)(H2O)	F(000) = 1008
Mr = 243.1	The reflections taken into account for the refinement of the unit cell parameters fulfilled the condition I/σ(I)>20.
Monoclinic, C2/c	Dx = 1.661 Mg m^−3
Hall symbol: -C 2yc	Mo Kα radiation, λ = 0.71073 Å
a = 20.5006 (7) Å	Cell parameters from 4568 reflections
b = 8.7803 (2) Å	θ = 2.6–30.0°
c = 13.8618 (5) Å	µ = 0.31 mm^−1
β = 128.797 (1)°	T = 170 K
V = 1944.64 (11) Å^3	Plate, yellow
Z = 8	0.31 × 0.21 × 0.11 mm

Data collection

Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS diffractometer	2744 independent reflections
Radiation source: IµS micro-focus sealed tube	2310 reflections with I > 3σ(I)
Quazar Mo multilayer optic monochromator	Rint = 0.02
Detector resolution: 10.24 pixels mm^-1	θmax = 30.0°, θmin = 2.6°
ω and φ scans	h = −28→27
Absorption correction: multi-scan SADABS (Bruker, 2016)	k = −12→11
Tmin = 0.914, Tmax = 0.971	l = −19→18
7611 measured reflections

Refinement

Refinement on F^2	H atoms treated by a mixture of independent and constrained refinement
R[F > 3σ(F)] = 0.031	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0004I^2)
wR(F) = 0.076	(Δ/σ)max = 0.011
S = 2.00	Δρmax = 0.32 e Å^−3
2744 reflections	Δρmin = −0.32 e Å^−3
165 parameters	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
2 restraints	Extinction coefficient: 7000 (2000)
0 constraints

Special details

Refinement. The position of the hydrogen H1n1 after its localization in the difference electron density map was fixed and its displacement parameter was freely refined. (There was no peak in the difference electron density map which was close to the atom O3.) The diffractions 1 1 0, 3 3 0, 3 5 0, -5 1 3, -6 2 4 for which |I_obs - I_calc|/σ(I) > 15 were discarded from the refinement.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
P1	0.35054 (2)	0.97016 (3)	0.50646 (3)	0.01576 (16)
O1	0.34234 (6)	1.12659 (10)	0.45741 (9)	0.0289 (5)
O2	0.28638 (6)	0.85547 (9)	0.41526 (8)	0.0202 (5)
O3	0.43998 (6)	0.91118 (9)	0.58366 (8)	0.0224 (5)
F1	0.33479 (6)	0.98927 (9)	0.60345 (8)	0.0307 (5)
C1	0.41814 (8)	0.51399 (12)	0.54454 (11)	0.0149 (6)
N1	0.47446 (6)	0.62680 (10)	0.60594 (9)	0.0155 (5)
C2	0.55819 (7)	0.59493 (13)	0.68991 (10)	0.0149 (6)
C3	0.58650 (8)	0.44619 (13)	0.71063 (11)	0.0176 (6)
H1c3	0.644632	0.423887	0.767419	0.0211*
C4	0.52802 (8)	0.33042 (13)	0.64654 (11)	0.0161 (6)
N2	0.44453 (7)	0.36744 (11)	0.56369 (9)	0.0159 (5)
H1n2	0.4090 (10)	0.3001 (16)	0.5261 (14)	0.0191*
N3	0.33796 (7)	0.54560 (12)	0.46707 (10)	0.0200 (5)
H1n3	0.3245 (10)	0.6335 (18)	0.4597 (14)	0.0239*
H2n3	0.3009 (10)	0.4702 (16)	0.4217 (14)	0.0239*
N4	0.60934 (7)	0.71316 (12)	0.74865 (10)	0.0215 (6)
H1n4	0.6636 (11)	0.6945 (16)	0.8080 (14)	0.0257*
H2n4	0.5880 (10)	0.7934 (18)	0.7363 (14)	0.0257*
N5	0.54833 (8)	0.18451 (12)	0.66138 (11)	0.0241 (6)
H1n5	0.6025 (11)	0.1680 (17)	0.7157 (16)	0.029*
H2n5	0.5105 (11)	0.1147 (18)	0.6262 (14)	0.029*
O1w	0.27299 (6)	0.82506 (10)	0.20724 (8)	0.0213 (5)
H1ow	0.2749 (11)	0.8267 (17)	0.2696 (14)	0.0319*
H2ow	0.2413 (10)	0.7525 (16)	0.1619 (14)	0.0319*
H1n1	0.457799	0.729922	0.590827	0.081 (7)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
P1	0.01266 (17)	0.01164 (16)	0.01587 (16)	−0.00013 (11)	0.00550 (13)	0.00010 (10)
O1	0.0214 (5)	0.0160 (4)	0.0269 (5)	−0.0028 (4)	0.0042 (4)	0.0050 (4)
O2	0.0147 (5)	0.0161 (4)	0.0202 (4)	−0.0027 (3)	0.0063 (4)	−0.0021 (3)
O3	0.0123 (5)	0.0156 (4)	0.0273 (5)	−0.0005 (3)	0.0066 (4)	−0.0023 (3)
F1	0.0327 (5)	0.0322 (4)	0.0310 (4)	0.0010 (4)	0.0218 (4)	−0.0054 (3)
C1	0.0128 (6)	0.0156 (5)	0.0148 (5)	0.0002 (4)	0.0079 (5)	−0.0001 (4)
N1	0.0108 (5)	0.0139 (5)	0.0171 (5)	0.0007 (3)	0.0063 (4)	−0.0003 (3)
C2	0.0118 (6)	0.0172 (5)	0.0150 (5)	−0.0004 (4)	0.0080 (5)	−0.0005 (4)
C3	0.0110 (6)	0.0172 (6)	0.0195 (6)	0.0011 (4)	0.0072 (5)	−0.0005 (4)
C4	0.0133 (6)	0.0171 (6)	0.0170 (5)	0.0019 (4)	0.0090 (5)	0.0005 (4)
N2	0.0120 (5)	0.0123 (5)	0.0180 (5)	−0.0016 (4)	0.0067 (4)	−0.0020 (4)
N3	0.0121 (5)	0.0140 (5)	0.0236 (5)	−0.0001 (4)	0.0062 (4)	−0.0021 (4)
N4	0.0123 (5)	0.0158 (5)	0.0264 (6)	−0.0008 (4)	0.0074 (5)	−0.0018 (4)
N5	0.0145 (6)	0.0138 (5)	0.0325 (6)	0.0007 (4)	0.0091 (5)	−0.0006 (4)
O1w	0.0176 (5)	0.0197 (4)	0.0210 (5)	−0.0015 (3)	0.0094 (4)	−0.0010 (3)

Geometric parameters (Å, º)

P1—O1	1.4946 (10)	C3—C4	1.3875 (16)
P1—O2	1.5029 (8)	C4—N2	1.3751 (15)
P1—O3	1.5220 (10)	C4—N5	1.3227 (16)
P1—F1	1.5763 (14)	N2—H1n2	0.823 (14)
C1—N1	1.3443 (14)	N3—H1n3	0.805 (16)
C1—N2	1.3561 (15)	N3—H2n3	0.901 (14)
C1—N3	1.3115 (16)	N4—H1n4	0.891 (16)
N1—C2	1.3697 (15)	N4—H2n4	0.789 (17)
N1—H1n1	0.9438 (9)	N5—H1n5	0.879 (17)
C2—C3	1.3842 (16)	N5—H2n5	0.861 (16)
C2—N4	1.3305 (15)	O1w—H1ow	0.84 (2)
C3—H1c3	0.95	O1w—H2ow	0.843 (13)
O1—P1—O2	116.32 (5)	C3—C4—N2	119.05 (10)
O1—P1—O3	112.04 (6)	C3—C4—N5	123.26 (11)
O1—P1—F1	105.39 (7)	N2—C4—N5	117.69 (10)
O2—P1—O3	113.41 (5)	C1—N2—C4	121.53 (9)
O2—P1—F1	104.46 (7)	C1—N2—H1n2	118.1 (11)
O3—P1—F1	103.70 (6)	C4—N2—H1n2	120.3 (10)
N1—C1—N2	119.74 (10)	C1—N3—H1n3	117.5 (11)
N1—C1—N3	120.08 (10)	C1—N3—H2n3	119.4 (10)
N2—C1—N3	120.18 (10)	H1n3—N3—H2n3	123.0 (14)
C1—N1—C2	120.63 (10)	C2—N4—H1n4	118.1 (9)
C1—N1—H1n1	121.23 (10)	C2—N4—H2n4	116.5 (12)
C2—N1—H1n1	118.11 (9)	H1n4—N4—H2n4	124.5 (14)
N1—C2—C3	120.56 (10)	C4—N5—H1n5	113.5 (10)
N1—C2—N4	116.63 (10)	C4—N5—H2n5	121.2 (11)
C3—C2—N4	122.82 (11)	H1n5—N5—H2n5	125.0 (14)
C2—C3—H1c3	120.77	H1ow—O1w—H2ow	107 (2)
C2—C3—C4	118.46 (11)	O3—H1n1—N1	172.43 (5)
H1c3—C3—C4	120.77

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N2—H1n2···O1^i	0.823 (14)	1.861 (14)	2.6765 (13)	170.9 (14)
N3—H1n3···O2	0.805 (16)	2.046 (15)	2.8433 (13)	171 (2)
N3—H2n3···O1w^ii	0.901 (14)	1.929 (13)	2.8061 (13)	164 (2)
N4—H1n4···O2^iii	0.891 (16)	2.012 (18)	2.8924 (15)	169 (2)
N4—H2n4···F1^iv	0.789 (17)	2.448 (15)	2.9068 (14)	118.3 (11)
N5—H1n5···O1w^v	0.879 (17)	2.06 (2)	2.8952 (18)	158 (2)
N5—H2n5···O3^i	0.861 (16)	2.136 (17)	2.9758 (15)	164.9 (13)
O1w—H1ow···O2	0.84 (2)	1.90 (2)	2.7329 (18)	172.4 (16)
O1w—H2ow···O1^ii	0.843 (13)	1.829 (13)	2.6596 (11)	168.1 (13)
N1—H1n1···O3	0.9438 (9)	1.6219 (8)	2.5605 (12)	172.43 (5)

Symmetry codes: (i) x, y−1, z; (ii) −x+1/2, y−1/2, −z+1/2; (iii) x+1/2, −y+3/2, z+1/2; (iv) −x+1, y, −z+3/2; (v) −x+1, −y+1, −z+1.

2,4,6-triaminopyrimidinium(2+) fluorophosphonate(2-) monohydrate (XIV)

Crystal data

(C4N5H9)(PO3F)(H2O)	F(000) = 1008
Mr = 243.1	The reflections taken into account for the refinement of the unit cell parameters fulfilled the condition I/σ(I)>20.
Monoclinic, C2/c	Dx = 1.665 Mg m^−3
Hall symbol: -C 2yc	Mo Kα radiation, λ = 0.71073 Å
a = 20.4756 (7) Å	Cell parameters from 7856 reflections
b = 8.7798 (3) Å	θ = 2.6–30.0°
c = 13.8428 (5) Å	µ = 0.31 mm^−1
β = 128.764 (1)°	T = 160 K
V = 1940.40 (12) Å^3	Plate, yellow
Z = 8	0.31 × 0.21 × 0.11 mm

Data collection

Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS diffractometer	2793 independent reflections
Radiation source: IµS micro-focus sealed tube	2288 reflections with I > 3σ(I)
Quazar Mo multilayer optic monochromator	Rint = 0.022
Detector resolution: 10.24 pixels mm^-1	θmax = 30.0°, θmin = 2.6°
ω and φ scans	h = −28→26
Absorption correction: multi-scan SADABS (Bruker, 2016)	k = −12→11
Tmin = 0.910, Tmax = 0.974	l = −18→19
8199 measured reflections

Refinement

Refinement on F^2	H atoms treated by a mixture of independent and constrained refinement
R[F > 3σ(F)] = 0.032	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0004I^2)
wR(F) = 0.080	(Δ/σ)max = 0.014
S = 1.95	Δρmax = 0.36 e Å^−3
2793 reflections	Δρmin = −0.33 e Å^−3
165 parameters	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
2 restraints	Extinction coefficient: 6600 (1000)
0 constraints

Special details

Refinement. The position of the hydrogen H1n1 after its localization in the difference electron density map was fixed and its displacement parameter was freely refined. (There was no peak in the difference electron density map which was close to the atom O3.) The diffractions 3 3 0, -5 1 3, 3 3 2 for which |I_obs - I_calc|/σ(I) > 15 were discarded from the refinement.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
P1	0.35056 (2)	0.97009 (4)	0.50656 (3)	0.01484 (17)
O1	0.34227 (6)	1.12653 (10)	0.45740 (9)	0.0272 (5)
O2	0.28644 (5)	0.85538 (10)	0.41529 (8)	0.0188 (5)
O3	0.43996 (5)	0.91127 (10)	0.58360 (8)	0.0209 (5)
F1	0.33474 (6)	0.98912 (10)	0.60368 (8)	0.0290 (5)
C1	0.41818 (8)	0.51392 (14)	0.54446 (11)	0.0136 (6)
N1	0.47440 (6)	0.62665 (11)	0.60582 (9)	0.0145 (5)
C2	0.55829 (7)	0.59484 (14)	0.68994 (11)	0.0142 (6)
C3	0.58650 (8)	0.44609 (14)	0.71065 (12)	0.0164 (6)
H1c3	0.64466	0.423769	0.767611	0.0197*
C4	0.52814 (8)	0.33031 (14)	0.64659 (11)	0.0153 (6)
N2	0.44431 (7)	0.36725 (12)	0.56349 (10)	0.0149 (5)
H1n2	0.4054 (10)	0.2922 (17)	0.5223 (13)	0.0179*
N3	0.33780 (7)	0.54580 (13)	0.46688 (11)	0.0187 (5)
H1n3	0.3239 (10)	0.6438 (18)	0.4586 (15)	0.0225*
H2n3	0.3008 (10)	0.4735 (17)	0.4172 (15)	0.0225*
N4	0.60930 (7)	0.71330 (13)	0.74854 (11)	0.0202 (6)
H1n4	0.6645 (11)	0.6964 (18)	0.8076 (14)	0.0242*
H2n4	0.5880 (10)	0.797 (2)	0.7358 (14)	0.0242*
N5	0.54833 (7)	0.18442 (13)	0.66131 (11)	0.0228 (6)
H1n5	0.6035 (11)	0.1646 (18)	0.7146 (15)	0.0274*
H2n5	0.5103 (10)	0.1119 (19)	0.6216 (14)	0.0274*
O1w	0.27304 (6)	0.82517 (11)	0.20719 (9)	0.0200 (5)
H1ow	0.2754 (11)	0.8319 (19)	0.2694 (13)	0.0301*
H2ow	0.2424 (10)	0.7485 (17)	0.1627 (14)	0.0301*
H1n1	0.457544	0.737282	0.595073	0.078 (8)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
P1	0.01152 (16)	0.01100 (16)	0.01523 (17)	−0.00015 (12)	0.00509 (13)	0.00012 (12)
O1	0.0206 (5)	0.0146 (5)	0.0255 (5)	−0.0028 (4)	0.0042 (4)	0.0046 (4)
O2	0.0135 (4)	0.0147 (4)	0.0192 (5)	−0.0021 (3)	0.0059 (4)	−0.0017 (4)
O3	0.0109 (4)	0.0147 (4)	0.0256 (5)	−0.0001 (3)	0.0059 (4)	−0.0022 (4)
F1	0.0302 (5)	0.0305 (5)	0.0304 (5)	0.0009 (4)	0.0210 (4)	−0.0052 (4)
C1	0.0121 (5)	0.0145 (6)	0.0139 (6)	−0.0003 (5)	0.0080 (5)	−0.0004 (5)
N1	0.0096 (5)	0.0134 (5)	0.0158 (5)	0.0004 (4)	0.0058 (4)	−0.0006 (4)
C2	0.0113 (5)	0.0163 (6)	0.0143 (6)	−0.0007 (5)	0.0077 (5)	−0.0005 (5)
C3	0.0100 (5)	0.0166 (6)	0.0184 (6)	0.0011 (5)	0.0068 (5)	−0.0001 (5)
C4	0.0131 (6)	0.0158 (6)	0.0164 (6)	0.0019 (5)	0.0090 (5)	0.0005 (5)
N2	0.0108 (5)	0.0118 (5)	0.0171 (5)	−0.0008 (4)	0.0062 (4)	−0.0014 (4)
N3	0.0106 (5)	0.0142 (5)	0.0215 (6)	−0.0004 (4)	0.0052 (4)	−0.0026 (4)
N4	0.0119 (5)	0.0142 (5)	0.0256 (6)	−0.0012 (4)	0.0073 (5)	−0.0020 (5)
N5	0.0135 (5)	0.0129 (5)	0.0312 (7)	0.0004 (4)	0.0088 (5)	−0.0008 (5)
O1w	0.0163 (4)	0.0190 (5)	0.0192 (5)	−0.0011 (4)	0.0084 (4)	−0.0010 (4)

Geometric parameters (Å, º)

P1—O1	1.4946 (10)	C3—C4	1.3858 (17)
P1—O2	1.5024 (8)	C4—N2	1.3792 (16)
P1—O3	1.5200 (10)	C4—N5	1.3220 (17)
P1—F1	1.5765 (14)	N2—H1n2	0.908 (15)
C1—N1	1.3423 (15)	N3—H1n3	0.891 (16)
C1—N2	1.3555 (16)	N3—H2n3	0.893 (14)
C1—N3	1.3142 (16)	N4—H1n4	0.901 (15)
N1—C2	1.3711 (15)	N4—H2n4	0.818 (18)
N1—H1n1	1.0101 (10)	N5—H1n5	0.898 (18)
C2—C3	1.3835 (18)	N5—H2n5	0.882 (16)
C2—N4	1.3302 (16)	O1w—H1ow	0.83 (2)
C3—H1c3	0.95	O1w—H2ow	0.861 (14)
O1—P1—O2	116.28 (5)	C3—C4—N2	119.04 (11)
O1—P1—O3	112.04 (7)	C3—C4—N5	123.43 (11)
O1—P1—F1	105.40 (7)	N2—C4—N5	117.53 (11)
O2—P1—O3	113.37 (5)	C1—N2—C4	121.27 (10)
O2—P1—F1	104.49 (7)	C1—N2—H1n2	118.8 (10)
O3—P1—F1	103.76 (6)	C4—N2—H1n2	119.9 (10)
N1—C1—N2	119.99 (11)	C1—N3—H1n3	116.5 (10)
N1—C1—N3	119.94 (11)	C1—N3—H2n3	120.2 (11)
N2—C1—N3	120.07 (11)	H1n3—N3—H2n3	122.6 (13)
C1—N1—C2	120.61 (10)	C2—N4—H1n4	119.0 (10)
C1—N1—H1n1	122.50 (10)	C2—N4—H2n4	117.7 (11)
C2—N1—H1n1	116.86 (9)	H1n4—N4—H2n4	122.7 (14)
N1—C2—C3	120.45 (11)	C4—N5—H1n5	115.2 (10)
N1—C2—N4	116.51 (11)	C4—N5—H2n5	122.3 (11)
C3—C2—N4	123.04 (11)	H1n5—N5—H2n5	122.5 (15)
C2—C3—H1c3	120.69	H1ow—O1w—H2ow	110 (2)
C2—C3—C4	118.62 (11)	O3—H1n1—N1	174.75 (8)
H1c3—C3—C4	120.69

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N2—H1n2···O1^i	0.908 (15)	1.772 (15)	2.6732 (14)	171.2 (13)
N3—H1n3···O2	0.891 (16)	1.955 (16)	2.8396 (14)	171.7 (18)
N3—H2n3···O1w^ii	0.893 (14)	1.920 (14)	2.8038 (14)	170 (2)
N4—H1n4···O2^iii	0.901 (15)	2.001 (17)	2.8921 (14)	170 (2)
N4—H2n4···F1^iv	0.818 (18)	2.423 (16)	2.9029 (15)	118.4 (11)
N5—H1n5···O1w^v	0.898 (18)	2.04 (2)	2.8916 (17)	159 (2)
N5—H2n5···O3^i	0.882 (16)	2.122 (18)	2.9737 (16)	162.0 (16)
O1w—H1ow···O2	0.83 (2)	1.90 (2)	2.7302 (19)	176.4 (18)
O1w—H2ow···O1^ii	0.861 (14)	1.819 (13)	2.6591 (12)	164.7 (13)
N1—H1n1···O3	1.0101 (10)	1.5546 (9)	2.5622 (14)	174.75 (8)

Symmetry codes: (i) x, y−1, z; (ii) −x+1/2, y−1/2, −z+1/2; (iii) x+1/2, −y+3/2, z+1/2; (iv) −x+1, y, −z+3/2; (v) −x+1, −y+1, −z+1.

2,4,6-triaminopyrimidinium(2+) fluorophosphonate(2-) monohydrate (XV)

Crystal data

(C4N5H9)(FO3P)(H2O)	F(000) = 1008
Mr = 243.1	The reflections taken into account for the refinement of the unit cell parameters fulfilled the condition I/σ(I)>20.
Monoclinic, C2/c	Dx = 1.666 Mg m^−3
Hall symbol: -C 2yc	Mo Kα radiation, λ = 0.71073 Å
a = 20.4630 (6) Å	Cell parameters from 8867 reflections
b = 8.7767 (2) Å	θ = 2.6–30.0°
c = 13.8368 (5) Å	µ = 0.31 mm^−1
β = 128.717 (1)°	T = 150 K
V = 1938.95 (10) Å^3	Plate, yellow
Z = 8	0.31 × 0.21 × 0.11 mm

Data collection

Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS diffractometer	2756 independent reflections
Radiation source: IµS micro-focus sealed tube	2325 reflections with I > 3σ(I)
Quazar Mo multilayer optic monochromator	Rint = 0.023
Detector resolution: 10.24 pixels mm^-1	θmax = 30°, θmin = 2.6°
ω and φ scans	h = −28→28
Absorption correction: multi-scan SADABS (Bruker, 2016)	k = −12→10
Tmin = 0.910, Tmax = 0.967	l = −19→19
8948 measured reflections

Refinement

Refinement on F^2	H atoms treated by a mixture of independent and constrained refinement
R[F > 3σ(F)] = 0.031	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0004I^2)
wR(F) = 0.080	(Δ/σ)max = 0.012
S = 2.07	Δρmax = 0.35 e Å^−3
2756 reflections	Δρmin = −0.32 e Å^−3
165 parameters	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
2 restraints	Extinction coefficient: 6600 (1400)
0 constraints

Special details

Refinement. The position of the hydrogen H1n1 after its localization in the difference electron density map was fixed and its displacement parameter was freely refined. (There was no peak in the difference electron density map which was close to the atom O3) The diffractions 3 3 0, -5 1 3, 3 3 2 for which |I_obs - I_calc| > 15/σ(I) were discarded from the refinement.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
P1	0.350527 (18)	0.97000 (3)	0.50659 (3)	0.01381 (17)
O1	0.34216 (6)	1.12646 (10)	0.45751 (9)	0.0256 (5)
O2	0.28629 (5)	0.85525 (9)	0.41513 (8)	0.0179 (5)
O3	0.43991 (5)	0.91127 (10)	0.58347 (9)	0.0196 (5)
F1	0.33477 (5)	0.98903 (9)	0.60397 (8)	0.0271 (5)
C1	0.41813 (7)	0.51361 (13)	0.54449 (12)	0.0129 (6)
N1	0.47436 (6)	0.62675 (11)	0.60580 (10)	0.0135 (5)
C2	0.55829 (7)	0.59473 (14)	0.68990 (11)	0.0131 (6)
C3	0.58643 (7)	0.44590 (13)	0.71061 (12)	0.0151 (6)
H1c3	0.64458	0.42355	0.767598	0.0182*
C4	0.52810 (7)	0.33002 (14)	0.64658 (12)	0.0142 (6)
N2	0.44426 (6)	0.36721 (11)	0.56338 (10)	0.0139 (5)
H1n2	0.4066 (9)	0.2940 (17)	0.5251 (14)	0.0167*
N3	0.33771 (7)	0.54577 (13)	0.46678 (11)	0.0176 (5)
H1n3	0.3241 (9)	0.6443 (18)	0.4589 (15)	0.0211*
H2n3	0.3000 (10)	0.4741 (17)	0.4168 (15)	0.0211*
N4	0.60926 (7)	0.71318 (13)	0.74863 (11)	0.0189 (6)
H1n4	0.6642 (10)	0.6958 (17)	0.8070 (15)	0.0227*
H2n4	0.5888 (10)	0.7942 (19)	0.7367 (15)	0.0227*
N5	0.54821 (7)	0.18420 (13)	0.66124 (12)	0.0213 (6)
H1n5	0.6029 (11)	0.1636 (18)	0.7143 (16)	0.0256*
H2n5	0.5089 (10)	0.1079 (19)	0.6238 (15)	0.0256*
O1w	0.27305 (5)	0.82511 (11)	0.20724 (9)	0.0188 (5)
H1ow	0.2748 (10)	0.8322 (19)	0.2703 (14)	0.0282*
H2ow	0.2423 (9)	0.7483 (17)	0.1611 (15)	0.0282*
H1n1	0.457381	0.742246	0.590362	0.079 (8)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
P1	0.01096 (16)	0.00986 (16)	0.01448 (18)	−0.00008 (11)	0.00497 (13)	0.00021 (12)
O1	0.0191 (5)	0.0134 (4)	0.0244 (5)	−0.0023 (3)	0.0039 (4)	0.0048 (4)
O2	0.0130 (4)	0.0141 (4)	0.0184 (5)	−0.0020 (3)	0.0057 (4)	−0.0017 (4)
O3	0.0103 (4)	0.0131 (4)	0.0250 (5)	−0.0003 (3)	0.0060 (4)	−0.0022 (4)
F1	0.0287 (4)	0.0285 (4)	0.0285 (5)	0.0009 (3)	0.0200 (4)	−0.0048 (4)
C1	0.0124 (5)	0.0130 (5)	0.0131 (6)	−0.0001 (4)	0.0079 (5)	−0.0003 (4)
N1	0.0096 (5)	0.0115 (5)	0.0157 (5)	0.0004 (4)	0.0061 (4)	−0.0007 (4)
C2	0.0103 (5)	0.0148 (5)	0.0139 (6)	−0.0003 (4)	0.0073 (5)	−0.0005 (5)
C3	0.0100 (5)	0.0146 (6)	0.0176 (6)	0.0010 (4)	0.0071 (5)	−0.0003 (5)
C4	0.0126 (5)	0.0147 (6)	0.0153 (6)	0.0021 (4)	0.0086 (5)	0.0010 (5)
N2	0.0099 (5)	0.0106 (5)	0.0167 (5)	−0.0010 (4)	0.0062 (4)	−0.0014 (4)
N3	0.0103 (5)	0.0127 (5)	0.0206 (6)	−0.0003 (4)	0.0052 (4)	−0.0018 (4)
N4	0.0110 (5)	0.0129 (5)	0.0240 (6)	−0.0008 (4)	0.0067 (5)	−0.0017 (4)
N5	0.0133 (5)	0.0120 (5)	0.0295 (7)	0.0004 (4)	0.0089 (5)	−0.0006 (5)
O1w	0.0149 (4)	0.0177 (4)	0.0183 (5)	−0.0013 (3)	0.0078 (4)	−0.0009 (4)

Geometric parameters (Å, º)

P1—O1	1.4936 (10)	C4—N2	1.3800 (15)
P1—O2	1.5043 (8)	C4—N5	1.3206 (16)
P1—O3	1.5195 (9)	N2—H1n2	0.881 (14)
P1—F1	1.5782 (15)	N3—H1n3	0.894 (16)
C1—N1	1.3449 (14)	N3—H2n3	0.895 (14)
C1—N2	1.3529 (15)	N4—H1n4	0.897 (15)
C1—N3	1.3155 (15)	N4—H2n4	0.789 (18)
N1—C2	1.3721 (14)	N5—H1n5	0.893 (17)
N1—H1n1	1.0493 (10)	N5—H2n5	0.918 (16)
C2—C3	1.3833 (17)	O1w—H1ow	0.85 (2)
C2—N4	1.3299 (15)	O1w—H2ow	0.870 (14)
C3—H1c3	0.95	H1ow—H2ow	1.42 (3)
C3—C4	1.3860 (16)
O1—P1—O2	116.21 (5)	C3—C4—N2	118.94 (11)
O1—P1—O3	112.07 (6)	C3—C4—N5	123.50 (11)
O1—P1—F1	105.33 (7)	N2—C4—N5	117.56 (10)
O2—P1—O3	113.43 (5)	C1—N2—C4	121.38 (10)
O2—P1—F1	104.57 (7)	C1—N2—H1n2	119.0 (10)
O3—P1—F1	103.74 (6)	C4—N2—H1n2	119.5 (9)
N1—C1—N2	120.04 (10)	C1—N3—H1n3	116.2 (9)
N1—C1—N3	119.77 (11)	C1—N3—H2n3	120.9 (11)
N2—C1—N3	120.20 (10)	H1n3—N3—H2n3	122.3 (13)
C1—N1—C2	120.46 (10)	C2—N4—H1n4	118.7 (10)
C1—N1—H1n1	122.76 (9)	C2—N4—H2n4	117.8 (11)
C2—N1—H1n1	116.74 (9)	H1n4—N4—H2n4	123.0 (14)
N1—C2—C3	120.47 (10)	C4—N5—H1n5	115.6 (10)
N1—C2—N4	116.45 (11)	C4—N5—H2n5	122.8 (10)
C3—C2—N4	123.08 (10)	H1n5—N5—H2n5	121.5 (14)
C2—C3—H1c3	120.66	H1ow—O1w—H2ow	111 (2)
C2—C3—C4	118.69 (10)	O3—H1n1—N1	173.65 (6)
H1c3—C3—C4	120.66

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N2—H1n2···O1^i	0.881 (14)	1.798 (14)	2.6735 (13)	171.8 (15)
N3—H1n3···O2	0.894 (16)	1.951 (16)	2.8381 (14)	171.3 (18)
N3—H2n3···O1w^ii	0.895 (14)	1.919 (14)	2.8033 (13)	169 (2)
N4—H1n4···O2^iii	0.897 (15)	2.001 (17)	2.8898 (14)	171 (2)
N4—H2n4···F1^iv	0.789 (18)	2.432 (16)	2.9002 (15)	119.2 (11)
N5—H1n5···O1w^v	0.893 (17)	2.05 (2)	2.8931 (16)	158 (2)
N5—H2n5···O3^i	0.918 (16)	2.073 (18)	2.9705 (15)	165.5 (14)
O1w—H1ow···O2	0.85 (2)	1.88 (2)	2.7281 (19)	175.7 (17)
O1w—H2ow···O1^ii	0.870 (14)	1.809 (13)	2.6592 (12)	165.1 (13)
N1—H1n1···O3	1.0493 (10)	1.5149 (9)	2.5604 (13)	173.65 (6)

Symmetry codes: (i) x, y−1, z; (ii) −x+1/2, y−1/2, −z+1/2; (iii) x+1/2, −y+3/2, z+1/2; (iv) −x+1, y, −z+3/2; (v) −x+1, −y+1, −z+1.

2,4,6-triaminopyrimidinium(2+) fluorophosphonate(2-) monohydrate (XVI)

Crystal data

(C4N5H9)(FO3P)(H2O)	F(000) = 1008
Mr = 243.1	The reflections taken into account for the refinement of the unit cell parameters fulfilled the condition I/σ(I)>20.
Monoclinic, C2/c	Dx = 1.672 Mg m^−3
Hall symbol: -C 2yc	Mo Kα radiation, λ = 0.71073 Å
a = 20.4273 (6) Å	Cell parameters from 9971 reflections
b = 8.7714 (2) Å	θ = 2.6–30.0°
c = 13.7988 (7) Å	µ = 0.31 mm^−1
β = 128.623 (1)°	T = 100 K
V = 1931.62 (12) Å^3	Plate, yellow
Z = 8	0.31 × 0.21 × 0.11 mm

Data collection

Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS diffractometer	2789 independent reflections
Radiation source: IµS micro-focus sealed tube	2477 reflections with I > 3σ(I)
Quazar Mo multilayer optic monochromator	Rint = 0.020
Detector resolution: 10.24 pixels mm^-1	θmax = 30°, θmin = 2.6°
ω and φ scans	h = −27→28
Absorption correction: multi-scan SADABS (Bruker, 2016)	k = −12→11
Tmin = 0.909, Tmax = 0.967	l = −19→19
10111 measured reflections

Refinement

Refinement on F^2	H atoms treated by a mixture of independent and constrained refinement
R[F > 3σ(F)] = 0.028	Weighting scheme based on measured s.u.'s w = 1/(σ^2(I) + 0.0004I^2)
wR(F) = 0.074	(Δ/σ)max = 0.024
S = 2.16	Δρmax = 0.41 e Å^−3
2789 reflections	Δρmin = −0.32 e Å^−3
165 parameters	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
2 restraints	Extinction coefficient: 6300 (1000)
0 constraints

Special details

Refinement. The position of the hydrogen H1n1 after its localization in the difference electron density map was fixed and its displacement parameter was freely refined. (There was no peak in the difference electron density map which was close to the atom O3) The diffractions 3 3 0, -6 2 4, 3 3 2, 4 4 1 for which |I_obs - I_calc| > 15/σ(I) were discarded from the refinement.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
P1	0.350613 (17)	0.96948 (3)	0.50723 (3)	0.00951 (14)
O1	0.34162 (5)	1.12649 (9)	0.45731 (8)	0.0181 (4)
O2	0.28614 (5)	0.85436 (8)	0.41576 (7)	0.0126 (4)
O3	0.44010 (5)	0.91084 (9)	0.58377 (7)	0.0134 (4)
F1	0.33474 (5)	0.98863 (8)	0.60494 (7)	0.0185 (4)
C1	0.41777 (7)	0.51279 (11)	0.54415 (10)	0.0093 (5)
N1	0.47436 (6)	0.62564 (10)	0.60581 (8)	0.0096 (4)
C2	0.55834 (7)	0.59425 (12)	0.69016 (10)	0.0093 (5)
C3	0.58660 (7)	0.44492 (12)	0.71088 (10)	0.0110 (5)
H1c3	0.644759	0.422431	0.767851	0.0132*
C4	0.52795 (7)	0.32900 (12)	0.64646 (10)	0.0102 (5)
N2	0.44411 (6)	0.36609 (10)	0.56320 (8)	0.0099 (4)
H1n2	0.4076 (9)	0.2948 (15)	0.5243 (13)	0.0118*
N3	0.33746 (6)	0.54517 (11)	0.46657 (9)	0.0122 (5)
H1n3	0.3241 (9)	0.6346 (16)	0.4611 (13)	0.0147*
H2n3	0.3009 (10)	0.4728 (15)	0.4193 (13)	0.0147*
N4	0.60931 (6)	0.71281 (11)	0.74916 (9)	0.0132 (5)
H1n4	0.6635 (10)	0.6953 (15)	0.8076 (13)	0.0158*
H2n4	0.5877 (9)	0.7939 (17)	0.7369 (13)	0.0158*
N5	0.54822 (6)	0.18295 (11)	0.66143 (9)	0.0151 (5)
H1n5	0.6035 (10)	0.1656 (16)	0.7154 (14)	0.0181*
H2n5	0.5093 (9)	0.1094 (16)	0.6250 (13)	0.0181*
O1w	0.27326 (5)	0.82518 (9)	0.20768 (7)	0.0133 (4)
H1ow	0.2763 (10)	0.8284 (16)	0.2722 (13)	0.02*
H2ow	0.2419 (9)	0.7498 (15)	0.1645 (13)	0.02*
H1n1	0.458706	0.718123	0.592006	0.072 (7)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
P1	0.00765 (14)	0.00697 (14)	0.00971 (14)	−0.00018 (9)	0.00337 (12)	0.00012 (9)
O1	0.0139 (4)	0.0101 (4)	0.0167 (4)	−0.0015 (3)	0.0030 (4)	0.0031 (3)
O2	0.0092 (4)	0.0100 (4)	0.0122 (4)	−0.0017 (3)	0.0035 (3)	−0.0013 (3)
O3	0.0072 (4)	0.0096 (3)	0.0168 (4)	−0.0001 (3)	0.0042 (3)	−0.0010 (3)
F1	0.0200 (4)	0.0191 (3)	0.0193 (4)	0.0009 (3)	0.0137 (3)	−0.0030 (3)
C1	0.0095 (5)	0.0098 (5)	0.0093 (5)	−0.0003 (4)	0.0061 (4)	−0.0003 (4)
N1	0.0069 (4)	0.0082 (4)	0.0108 (4)	0.0007 (3)	0.0041 (4)	−0.0001 (3)
C2	0.0076 (5)	0.0114 (5)	0.0094 (5)	−0.0001 (4)	0.0055 (4)	0.0001 (4)
C3	0.0075 (5)	0.0109 (5)	0.0122 (5)	0.0004 (4)	0.0050 (4)	−0.0004 (4)
C4	0.0094 (5)	0.0112 (5)	0.0107 (5)	0.0015 (4)	0.0066 (4)	0.0007 (4)
N2	0.0073 (4)	0.0075 (4)	0.0116 (4)	−0.0009 (3)	0.0043 (4)	−0.0011 (3)
N3	0.0075 (4)	0.0083 (4)	0.0148 (5)	0.0000 (3)	0.0039 (4)	−0.0014 (3)
N4	0.0078 (4)	0.0090 (4)	0.0166 (5)	−0.0001 (3)	0.0047 (4)	−0.0009 (3)
N5	0.0097 (5)	0.0082 (4)	0.0211 (5)	0.0001 (3)	0.0066 (4)	−0.0010 (4)
O1w	0.0110 (4)	0.0123 (4)	0.0132 (4)	−0.0013 (3)	0.0059 (3)	−0.0009 (3)

Geometric parameters (Å, º)

P1—O1	1.4990 (9)	C4—N2	1.3792 (14)
P1—O2	1.5072 (7)	C4—N5	1.3223 (14)
P1—O3	1.5204 (9)	N2—H1n2	0.858 (13)
P1—F1	1.5803 (12)	N3—H1n3	0.818 (15)
C1—N1	1.3462 (13)	N3—H2n3	0.882 (13)
C1—N2	1.3557 (13)	N4—H1n4	0.887 (14)
C1—N3	1.3135 (14)	N4—H2n4	0.798 (16)
N1—C2	1.3715 (13)	N5—H1n5	0.896 (16)
N1—H1n1	0.8488 (8)	N5—H2n5	0.895 (15)
C2—C3	1.3873 (15)	O1w—H1ow	0.85 (2)
C2—N4	1.3303 (14)	O1w—H2ow	0.852 (12)
C3—H1c3	0.95	H1ow—H2ow	1.37 (2)
C3—C4	1.3892 (14)
O1—P1—O2	115.99 (4)	H1c3—C3—C4	120.74
O1—P1—O3	112.29 (6)	C3—C4—N2	119.13 (9)
O1—P1—F1	105.24 (6)	C3—C4—N5	123.25 (10)
O2—P1—O3	113.47 (5)	N2—C4—N5	117.62 (9)
O2—P1—F1	104.38 (6)	C1—N2—C4	121.44 (9)
O3—P1—F1	103.97 (5)	C1—N2—H1n2	119.0 (9)
N1—C1—N2	119.67 (9)	C4—N2—H1n2	119.5 (9)
N1—C1—N3	119.93 (9)	C1—N3—H1n3	117.2 (10)
N2—C1—N3	120.39 (9)	C1—N3—H2n3	119.8 (10)
C1—N1—C2	120.97 (9)	H1n3—N3—H2n3	122.9 (13)
C1—N1—H1n1	120.41 (9)	C2—N4—H1n4	118.5 (9)
C2—N1—H1n1	118.61 (9)	C2—N4—H2n4	116.6 (10)
N1—C2—C3	120.23 (9)	H1n4—N4—H2n4	124.0 (13)
N1—C2—N4	116.67 (9)	C4—N5—H1n5	113.8 (9)
C3—C2—N4	123.09 (9)	C4—N5—H2n5	121.9 (10)
C2—C3—H1c3	120.74	H1n5—N5—H2n5	124.1 (13)
C2—C3—C4	118.53 (10)	H1ow—O1w—H2ow	106.8 (18)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N2—H1n2···O1^i	0.858 (13)	1.815 (13)	2.6676 (12)	172.2 (12)
N3—H1n3···O2	0.818 (15)	2.026 (14)	2.8334 (12)	169 (2)
N3—H2n3···O1w^ii	0.882 (13)	1.931 (13)	2.7985 (12)	168 (2)
N4—H1n4···O2^iii	0.887 (14)	2.006 (16)	2.8834 (13)	170 (2)
N4—H2n4···F1^iv	0.798 (16)	2.424 (14)	2.8879 (12)	118.2 (10)
N5—H1n5···F1^v	0.896 (16)	2.499 (16)	3.0646 (12)	121.6 (18)
N5—H1n5···O1w^vi	0.896 (16)	2.03 (2)	2.8884 (15)	159.1 (19)
N5—H2n5···O3^i	0.895 (15)	2.087 (16)	2.9611 (13)	165.3 (12)
O1w—H1ow···O2	0.85 (2)	1.88 (2)	2.7268 (16)	174.7 (14)
O1w—H2ow···O1^ii	0.852 (12)	1.823 (12)	2.6567 (10)	165.3 (12)
N1—H1n1···O3	0.8488 (8)	1.7207 (8)	2.5640 (11)	172.04 (5)

Symmetry codes: (i) x, y−1, z; (ii) −x+1/2, y−1/2, −z+1/2; (iii) x+1/2, −y+3/2, z+1/2; (iv) −x+1, y, −z+3/2; (v) −x+1, y−1, −z+3/2; (vi) −x+1, −y+1, −z+1.