Ammonium sodium fluoro­trioxophosphate monohydrate

In the title compound, (NH₄)Na(PO₃F)·H₂O, the distances and the angles are normal. Na is coordinated in a distorted octa­hedral environment by one F atom, four anion O atoms and one water O atom. Fluorine, as in other structures, is not involved in two-centre hydrogen bonds. There are two-centre O—H...O and two- and three-centre N—H...O hydrogen bonds in the crystal structure.

Key indicators

• Single-crystal X-ray study
• T = 299 K
• Mean [sigma](P-O) = 0.002 Å
• R factor = 0.022
• wR factor = 0.051
• Data-to-parameter ratio = 12.3

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT112_ALERT_2_A ADDSYM Detects Additional (Pseudo) Symm. Elem...          m

Author Response: Indeed, there is such a pseudosymmetry, however, the lattice metric, R~int~ as well as trial refinements discard the structure in the space group type Pmn2~1~ as plausible (see the last paragraph of the Comment section).

PLAT112_ALERT_2_A ADDSYM Detects Additional (Pseudo) Symm. Elem...          2

Author Response: Indeed, there is such a pseudosymmetry, however, the lattice metric, R~int~ as well as trial refinements discard the structure in the space group type Pmn2~1~ as plausible (see the last paragraph of the Comment section).

PLAT113_ALERT_2_A ADDSYM Suggests Possible Pseudo/New Spacegroup .      Pmn21

Author Response: see above.

Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       1.12
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         P1
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         P1

Alert level G
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      1.125
            Tmax scaled      0.925 Tmin scaled      0.712
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           26.52
           From the CIF: _reflns_number_total               1118
           Count of symmetry unique reflns          560
           Completeness (_total/calc)            199.64%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       558
           Fraction of Friedel pairs measured     0.996
           Are heavy atom types Z>Si present        yes

   3 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   3 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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Computing details

Data collection: CrysAlis CCD (Oxford Diffraction, 2007); cell refinement: CrysAlis RED (Oxford Diffraction, 2007); data reduction: CrysAlis RED; program(s) used to solve structure: SIR97 (Altomare et al., 1997); program(s) used to refine structure: JANA2006 (Petříček et al., 2006); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: JANA2006.

ammonium sodium trioxofluorophosphate monohydrate

Crystal data

(NH4)Na(PO3F)·H2O	F(000) = 160
Mr = 157	Dx = 1.934 Mg m^−3
Monoclinic, Pn	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P -2yac	Cell parameters from 2955 reflections
a = 6.0515 (6) Å	θ = 3.4–39.4°
b = 9.0167 (8) Å	µ = 0.54 mm^−1
c = 4.9402 (7) Å	T = 299 K
β = 90.737 (10)°	Prism, colourless
V = 269.54 (5) Å^3	0.43 × 0.16 × 0.14 mm
Z = 2

Data collection

Oxford Diffraction Model? CCD diffractometer	1118 independent reflections
Radiation source: Enhance (Mo) X-ray Source	1056 reflections with I > 3σ(I)
Graphite monochromator	Rint = 0.021
Detector resolution: 8.3438 pixels mm^-1	θmax = 26.5°, θmin = 4.1°
ω scans	h = −7→7
Absorption correction: multi-scan (CrysAlis RED; Oxford Diffraction, 2007)	k = −11→11
Tmin = 0.633, Tmax = 0.822	l = −6→6
3209 measured reflections

Refinement

Refinement on F^2	Weighting scheme based on measured s.u.'s w = 1/[σ^2(I) + 0.0004I^2]
R[F > 3σ(F)] = 0.022	(Δ/σ)max = 0.004
wR(F) = 0.051	Δρmax = 0.24 e Å^−3
S = 1.64	Δρmin = −0.17 e Å^−3
1118 reflections	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
91 parameters	Extinction coefficient: 0.016 (2)
6 restraints	Absolute structure: Flack (1983)
6 constraints	Absolute structure parameter: 0.11 (10), 553 Friedel pairs
H atoms treated by a mixture of independent and constrained refinement

Special details

Refinement. The fixed coordinates were x and z of P1.

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

	x	y	z	Uiso*/Ueq
P1	0.5	0.78124 (5)	0.5	0.01594 (14)
F1	0.4920 (2)	0.82683 (15)	0.1875 (3)	0.0314 (4)
O1	0.6908 (3)	0.86564 (18)	0.6164 (3)	0.0275 (5)
O2	0.2783 (3)	0.8275 (2)	0.6050 (4)	0.0306 (5)
O3	0.5357 (3)	0.61571 (16)	0.4909 (4)	0.0286 (5)
Na1	0.99241 (17)	0.95859 (10)	0.3869 (2)	0.0239 (2)
N1	0.4997 (4)	0.45316 (19)	0.9957 (5)	0.0278 (5)
H1	0.3481 (16)	0.418 (3)	1.002 (7)	0.0417*
H2	0.521 (4)	0.522 (2)	1.145 (4)	0.0417*
H3	0.530 (5)	0.504 (3)	0.827 (3)	0.0417*
H4	0.614 (3)	0.378 (2)	1.007 (6)	0.0417*
O4	0.4842 (4)	0.2228 (2)	0.5372 (4)	0.0339 (6)
H5	0.380 (4)	0.207 (3)	0.441 (6)	0.0509*
H6	0.593 (3)	0.212 (3)	0.449 (6)	0.0509*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
P1	0.0173 (2)	0.0162 (3)	0.0143 (2)	0.0004 (3)	0.00107 (18)	0.0006 (3)
F1	0.0399 (8)	0.0366 (8)	0.0176 (6)	0.0028 (7)	0.0006 (6)	0.0068 (6)
O1	0.0256 (8)	0.0306 (10)	0.0264 (8)	−0.0052 (7)	0.0012 (7)	−0.0003 (7)
O2	0.0227 (8)	0.0437 (12)	0.0256 (8)	0.0073 (7)	0.0026 (7)	0.0052 (7)
O3	0.0427 (11)	0.0157 (7)	0.0274 (7)	0.0009 (7)	0.0004 (8)	−0.0007 (7)
Na1	0.0246 (4)	0.0224 (5)	0.0248 (4)	−0.0014 (4)	0.0012 (4)	0.0028 (4)
N1	0.0290 (9)	0.0267 (10)	0.0277 (9)	0.0021 (13)	0.0013 (8)	−0.0062 (13)
O4	0.0344 (10)	0.0404 (9)	0.0268 (13)	−0.0012 (10)	−0.0019 (8)	−0.0006 (8)

Geometric parameters (Å, º)

P1—F1	1.5978 (13)	O4—H5	0.80 (3)
P1—O1	1.4921 (17)	O4—H6	0.80 (3)
P1—O2	1.5040 (17)	Na1—F1^i	2.4389 (16)
P1—O3	1.5090 (16)	Na1—O1	2.318 (2)
N1—H1	0.970 (13)	Na1—O1^ii	2.4042 (19)
N1—H2	0.97 (2)	Na1—O2^iii	2.346 (2)
N1—H3	0.970 (19)	Na1—O2^ii	2.700 (2)
N1—H4	0.97 (2)	Na1—O4^iv	2.379 (2)
F1—P1—O1	104.77 (8)	F1^i—Na1—O1^ii	79.62 (6)
F1—P1—O2	104.24 (9)	F1^i—Na1—O2^iii	97.26 (7)
F1—P1—O3	103.19 (9)	F1^i—Na1—O2^ii	75.12 (6)
O1—P1—O2	114.51 (10)	F1^i—Na1—O4^iv	170.86 (7)
O1—P1—O3	113.92 (9)	O1—Na1—O1^ii	155.82 (7)
O2—P1—O3	114.44 (10)	O1—Na1—O2^iii	100.01 (7)
H1—N1—H2	107 (2)	O1—Na1—O2^ii	97.75 (6)
H1—N1—H3	112 (2)	O1—Na1—O4^iv	95.59 (7)
H1—N1—H4	116 (2)	O1^ii—Na1—O2^iii	102.52 (7)
H2—N1—H3	108.9 (19)	O1^ii—Na1—O2^ii	58.83 (6)
H2—N1—H4	108 (2)	O1^ii—Na1—O4^iv	93.18 (7)
H3—N1—H4	104 (2)	O2^iii—Na1—O2^ii	160.55 (7)
H5—O4—H6	108 (3)	O2^iii—Na1—O4^iv	89.76 (7)
F1^i—Na1—O1	88.97 (6)	O2^ii—Na1—O4^iv	96.37 (7)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1···O3^v	0.972 (13)	1.915 (11)	2.876 (3)	170 (3)
N1—H2···O3^vi	0.971 (19)	1.907 (19)	2.858 (3)	165.4 (18)
N1—H3···O3	0.971 (19)	1.943 (19)	2.903 (3)	170 (3)
N1—H4···O2^vii	0.969 (18)	2.155 (19)	3.085 (3)	160.2 (17)
N1—H4···O3^vii	0.969 (18)	2.555 (18)	3.303 (3)	134.0 (14)
O4—H5···O1^viii	0.80 (3)	2.07 (3)	2.831 (3)	161 (3)
O4—H6···O2^iv	0.80 (3)	2.08 (3)	2.834 (3)	157 (3)

Symmetry codes: (iv) x+1/2, −y+1, z−1/2; (v) x−1/2, −y+1, z+1/2; (vi) x, y, z+1; (vii) x+1/2, −y+1, z+1/2; (viii) x−1/2, −y+1, z−1/2.