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Acta Cryst. (2007). E63, m2336
https://doi.org/10.1107/S1600536807039347
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Bis(2-amino­pyrimidin-1-ium) dichromate(VI)

L. Sieroń
The asymmetric unit of the title salt, (C4H6N3)2[Cr2O7], consists of two 2-amino­pyrimidinium cations and one dichromate dianion linked together by N—H...O hydrogen bonds to form a ribbon structure lying parallel to the (013) plane and running along the a axis. Pairs of symmetry-related cations are connected into centrosymmetric dimers via N—H...N hydrogen bonds, forming eight-membered R22(8) rings.
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Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807039347/wk2074sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807039347/wk2074Isup2.hkl
Contains datablock I

CCDC reference: 660103

checkCIF report

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.023
  • wR factor = 0.070
  • Data-to-parameter ratio = 14.3

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 =          3
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Cr1
PLAT352_ALERT_3_C Short   N-H Bond (0.87A)   N11    -   H11    ...       0.74 Ang.
PLAT352_ALERT_3_C Short   N-H Bond (0.87A)   N21    -   H21    ...       0.75 Ang.
PLAT352_ALERT_3_C Short   N-H Bond (0.87A)   N22    -   H221   ...       0.76 Ang.
PLAT432_ALERT_2_C Short Inter X...Y Contact  O2     ..  C16     ..       2.99 Ang.


Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K
PLAT794_ALERT_5_G Check Predicted Bond Valency for Cr1         (6)       5.98
PLAT794_ALERT_5_G Check Predicted Bond Valency for Cr2         (6)       5.90


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

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

The title compound, (I), has been synthetized and investigated as a continuation of the structural study on hydrogen bonding in N-heterocyclic dichromate salts (Sieroń, 2007). In (I), the asymmetric unit is composed of two monoprotonated 2-aminopyrimidinium cations and one dichromate dianion (Fig. 1). The bond lengths and angles are within normal ranges (Allen et al., 1987). In the crystal structure, pairs of symmetry-related cations are connected into centrosymmetric dimers via N–H···N hydrogen bonds, forming eight-membered rings described by the R22(8) graph-set motif (Etter et al., 1990). Cations and anions are linked together by N–H···O hydrogen bonds, forming a ribbon structure lying parallel to the (013) plane and running along the a axis (Fig. 2). The hydrogen-bond arrangements around the two independent cations are not identical. One of the H atoms of one 2-aminopyrimidinium ion is engaged in a bifurcated unsymmetrical hydrogen bond [N22···O2v = 3.042 (2) and N22···O3ii = 3.144 (2) Å] to two dichromate O atoms. A bifurcation is confirmed by the sums of angles about atom H221, which is 356° (Jeffrey & Saenger, 1991). The corresponding H121 atom is involved only in one hydrogen-bond [N12···O5iii = 2.930 (2) Å]. A three-dimensional network is built up via N–H···O hydrogen bonds, together with weak C–H···O interactions.

Related literature top

For related literature, see: Allen et al. (1987); Etter et al. (1990); Jeffrey & Saenger (1991); Sieroń (2007).

Experimental top

The title compound was prepared by dissolving 2-aminopirimidine (1 mmol) and chromic anhydride (1 mmol) in hot water (25 ml). The resulting solid was recrystallized from water.

Refinement top

All H atoms were initially located in a difference Fourier map. N-bonded hydrogen atoms were refined isotropically. Remaining H atoms were positioned geometrically and refined using a riding model, with C–H = 0.93 Å and with Uiso(H) = 1.2Ueq(C).

Structure description top

The title compound, (I), has been synthetized and investigated as a continuation of the structural study on hydrogen bonding in N-heterocyclic dichromate salts (Sieroń, 2007). In (I), the asymmetric unit is composed of two monoprotonated 2-aminopyrimidinium cations and one dichromate dianion (Fig. 1). The bond lengths and angles are within normal ranges (Allen et al., 1987). In the crystal structure, pairs of symmetry-related cations are connected into centrosymmetric dimers via N–H···N hydrogen bonds, forming eight-membered rings described by the R22(8) graph-set motif (Etter et al., 1990). Cations and anions are linked together by N–H···O hydrogen bonds, forming a ribbon structure lying parallel to the (013) plane and running along the a axis (Fig. 2). The hydrogen-bond arrangements around the two independent cations are not identical. One of the H atoms of one 2-aminopyrimidinium ion is engaged in a bifurcated unsymmetrical hydrogen bond [N22···O2v = 3.042 (2) and N22···O3ii = 3.144 (2) Å] to two dichromate O atoms. A bifurcation is confirmed by the sums of angles about atom H221, which is 356° (Jeffrey & Saenger, 1991). The corresponding H121 atom is involved only in one hydrogen-bond [N12···O5iii = 2.930 (2) Å]. A three-dimensional network is built up via N–H···O hydrogen bonds, together with weak C–H···O interactions.

For related literature, see: Allen et al. (1987); Etter et al. (1990); Jeffrey & Saenger (1991); Sieroń (2007).

Computing details top

Data collection: APEX2 (Bruker, 2002); cell refinement: SAINT-Plus (Bruker, 2003); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXTL (Bruker, 2003); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL and Mercury (Macrae et al., 2006); software used to prepare material for publication: PLATON (Spek, 2003).

Figures top
[Figure 1] Fig. 1. The molecular structure of (I), showing the atom-numbering scheme. Displacement ellipsoids for non-H atoms are drawn at the 40% probability level.
[Figure 2] Fig. 2. A packing view of (I), showing a ribbon of hydrogen-bonded (dashed lines) cations and anions running along the a axis.
Bis(2-aminopyrimidin-1-ium) dichromate(VI) top
Crystal data top
(C4H6N3)2[Cr2O7]Z = 2
Mr = 408.24F(000) = 412
Triclinic, P1Dx = 1.872 Mg m−3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 5.4576 (2) ÅCell parameters from 7381 reflections
b = 7.6077 (2) Åθ = 2.9–27.9°
c = 18.684 (1) ŵ = 1.55 mm−1
α = 99.429 (1)°T = 293 K
β = 91.277 (1)°Prism, orange
γ = 108.319 (2)°0.35 × 0.20 × 0.10 mm
V = 724.23 (5) Å3
Data collection top
Bruker SMART APEX II CCD
diffractometer		3308 independent reflections
Radiation source: fine focus sealed Siemens Mo tube3215 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.015
ω scansθmax = 27.5°, θmin = 1.1°
Absorption correction: multi-scan
(SADABS; Sheldrick, 2003)		h = −7→7
Tmin = 0.699, Tmax = 0.861k = −9→9
18234 measured reflectionsl = −24→24
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: structure-invariant direct methods
R[F2 > 2σ(F2)] = 0.023Hydrogen site location: difference Fourier map
wR(F2) = 0.070H atoms treated by a mixture of independent and constrained refinement
S = 1.06 w = 1/[σ2(Fo2) + (0.0389P)2 + 0.382P]
where P = (Fo2 + 2Fc2)/3
3308 reflections(Δ/σ)max = 0.001
232 parametersΔρmax = 0.34 e Å−3
0 restraintsΔρmin = −0.34 e Å−3
Crystal data top
(C4H6N3)2[Cr2O7]γ = 108.319 (2)°
Mr = 408.24V = 724.23 (5) Å3
Triclinic, P1Z = 2
a = 5.4576 (2) ÅMo Kα radiation
b = 7.6077 (2) ŵ = 1.55 mm−1
c = 18.684 (1) ÅT = 293 K
α = 99.429 (1)°0.35 × 0.20 × 0.10 mm
β = 91.277 (1)°
Data collection top
Bruker SMART APEX II CCD
diffractometer		3308 independent reflections
Absorption correction: multi-scan
(SADABS; Sheldrick, 2003)		3215 reflections with I > 2σ(I)
Tmin = 0.699, Tmax = 0.861Rint = 0.015
18234 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0230 restraints
wR(F2) = 0.070H atoms treated by a mixture of independent and constrained refinement
S = 1.06Δρmax = 0.34 e Å−3
3308 reflectionsΔρmin = −0.34 e Å−3
232 parameters
Special details top

Geometry. Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell e.s.d.'s are taken into account in the estimation of distances, angles and torsion angles

Refinement. Refinement on F2 for ALL reflections except those flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The observed criterion of F2 > σ(F2) is used only for calculating -R-factor-obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
N110.0915 (3)0.0379 (2)0.14285 (7)0.0307 (4)
N120.3540 (3)−0.1153 (2)0.08361 (10)0.0403 (5)
N130.2962 (3)0.1365 (2)0.04052 (7)0.0288 (4)
C120.2490 (3)0.0192 (2)0.08896 (8)0.0269 (4)
C140.1811 (3)0.2672 (2)0.04731 (9)0.0326 (5)
C150.0130 (3)0.2883 (3)0.10054 (9)0.0362 (5)
C16−0.0280 (3)0.1690 (3)0.14863 (9)0.0351 (5)
N210.4818 (3)0.8505 (2)0.36313 (7)0.0309 (4)
N220.8983 (3)1.0428 (2)0.40391 (9)0.0415 (5)
N230.6664 (3)0.8431 (2)0.47701 (7)0.0318 (4)
C220.6843 (3)0.9118 (2)0.41445 (8)0.0283 (4)
C240.4469 (4)0.7125 (3)0.48464 (9)0.0366 (5)
C250.2358 (4)0.6438 (3)0.43309 (10)0.0395 (5)
C260.2601 (3)0.7179 (3)0.37136 (9)0.0347 (5)
Cr10.51287 (5)0.31598 (3)0.29255 (1)0.0250 (1)
Cr20.63801 (5)0.63913 (3)0.19279 (1)0.0249 (1)
O10.6767 (3)0.4541 (2)0.36377 (7)0.0514 (5)
O20.2111 (3)0.2848 (2)0.30192 (8)0.0485 (4)
O30.5676 (3)0.1161 (2)0.27901 (8)0.0521 (5)
O40.7031 (3)0.63515 (19)0.10909 (7)0.0432 (4)
O50.3696 (2)0.68446 (19)0.20400 (7)0.0380 (4)
O60.8691 (2)0.80393 (18)0.24414 (7)0.0376 (4)
O70.6073 (3)0.41487 (17)0.21384 (7)0.0381 (4)
H110.072 (5)−0.024 (3)0.1705 (13)0.045 (6)*
H140.214700.350000.014500.0390*
H15−0.067400.380000.102900.0430*
H16−0.138000.177600.185400.0420*
H1210.329 (5)−0.186 (4)0.1107 (15)0.054 (7)*
H1220.449 (5)−0.127 (3)0.0477 (13)0.051 (7)*
H210.496 (5)0.897 (4)0.3306 (14)0.057 (8)*
H240.432600.663400.527400.0440*
H250.085200.551300.440600.0470*
H260.124600.677200.335200.0420*
H2210.910 (4)1.076 (3)0.3673 (14)0.043 (6)*
H2221.018 (5)1.079 (3)0.4351 (14)0.047 (6)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
N110.0316 (7)0.0364 (7)0.0222 (6)0.0054 (5)0.0053 (5)0.0108 (5)
N120.0470 (9)0.0463 (9)0.0401 (8)0.0250 (7)0.0122 (7)0.0221 (7)
N130.0329 (7)0.0333 (7)0.0233 (6)0.0125 (5)0.0075 (5)0.0095 (5)
C120.0257 (7)0.0318 (7)0.0228 (7)0.0077 (6)0.0009 (5)0.0067 (6)
C140.0400 (9)0.0321 (8)0.0288 (8)0.0136 (7)0.0040 (6)0.0097 (6)
C150.0392 (9)0.0384 (9)0.0341 (8)0.0193 (7)0.0041 (7)0.0016 (7)
C160.0296 (8)0.0446 (9)0.0273 (8)0.0100 (7)0.0064 (6)−0.0008 (7)
N210.0378 (7)0.0367 (7)0.0216 (6)0.0139 (6)0.0030 (5)0.0106 (5)
N220.0424 (9)0.0463 (9)0.0289 (8)0.0006 (7)0.0006 (7)0.0154 (7)
N230.0391 (7)0.0337 (7)0.0225 (6)0.0101 (6)0.0005 (5)0.0082 (5)
C220.0352 (8)0.0293 (7)0.0217 (7)0.0116 (6)0.0035 (6)0.0054 (6)
C240.0451 (9)0.0389 (9)0.0274 (8)0.0116 (7)0.0058 (7)0.0138 (7)
C250.0359 (9)0.0431 (10)0.0358 (9)0.0046 (7)0.0063 (7)0.0124 (7)
C260.0322 (8)0.0413 (9)0.0305 (8)0.0123 (7)0.0007 (6)0.0056 (7)
Cr10.0286 (1)0.0253 (1)0.0221 (1)0.0073 (1)0.0059 (1)0.0092 (1)
Cr20.0336 (1)0.0248 (1)0.0210 (1)0.0124 (1)0.0071 (1)0.0105 (1)
O10.0426 (7)0.0661 (10)0.0323 (7)0.0037 (7)−0.0022 (5)0.0005 (6)
O20.0304 (6)0.0633 (9)0.0449 (8)0.0080 (6)0.0087 (5)0.0039 (7)
O30.0810 (11)0.0379 (7)0.0548 (8)0.0317 (7)0.0293 (8)0.0286 (6)
O40.0676 (9)0.0423 (7)0.0255 (6)0.0204 (6)0.0160 (6)0.0154 (5)
O50.0359 (6)0.0434 (7)0.0406 (7)0.0184 (5)0.0059 (5)0.0128 (5)
O60.0370 (6)0.0387 (7)0.0354 (6)0.0086 (5)0.0011 (5)0.0090 (5)
O70.0600 (8)0.0315 (6)0.0334 (6)0.0223 (6)0.0186 (5)0.0186 (5)
Geometric parameters (Å, º) top
Cr1—O11.6040 (14)N21—C261.341 (3)
Cr1—O21.6063 (17)N21—H210.75 (3)
Cr1—O31.6212 (15)N22—C221.319 (2)
Cr1—O71.7739 (13)N22—H2210.76 (3)
Cr2—O41.6090 (13)N22—H2220.81 (3)
Cr2—O51.6175 (12)N23—C221.350 (2)
Cr2—O61.6251 (13)N23—C241.322 (3)
Cr2—O71.7710 (13)C14—C151.392 (2)
N11—H110.74 (2)C15—C161.353 (3)
N11—C121.357 (2)C14—H140.93
N11—C161.345 (3)C15—H150.93
N12—C121.313 (2)C16—H160.93
N12—H1210.78 (3)C24—C251.391 (3)
N12—H1220.87 (3)C25—C261.356 (3)
N13—C121.346 (2)C24—H240.93
N13—C141.325 (2)C25—H250.93
N21—C221.357 (2)C26—H260.93
O1—Cr1—O2108.35 (8)C22—N22—H221118.8 (17)
O1—Cr1—O3111.84 (8)N11—C12—N13120.44 (15)
O1—Cr1—O7110.24 (7)N12—C12—N13119.79 (16)
O2—Cr1—O3110.62 (8)N11—C12—N12119.77 (15)
O2—Cr1—O7110.37 (8)N13—C14—C15124.03 (16)
O3—Cr1—O7105.43 (7)C14—C15—C16116.85 (17)
O4—Cr2—O5109.62 (8)N11—C16—C15119.48 (16)
O4—Cr2—O7107.95 (7)N13—C14—H14118
O5—Cr2—O6108.76 (7)C15—C14—H14118
O5—Cr2—O7109.96 (7)C14—C15—H15122
O6—Cr2—O7111.42 (7)C16—C15—H15122
O4—Cr2—O6109.11 (7)N11—C16—H16120
Cr1—O7—Cr2131.99 (8)C15—C16—H16120
C12—N11—C16121.72 (14)N21—C22—N23120.56 (15)
C12—N13—C14117.45 (15)N21—C22—N22119.75 (14)
C16—N11—H11119 (2)N22—C22—N23119.68 (15)
C12—N11—H11120 (2)N23—C24—C25124.39 (17)
C12—N12—H122118.0 (16)C24—C25—C26116.9 (2)
C12—N12—H121122 (2)N21—C26—C25119.19 (17)
H121—N12—H122120 (3)N23—C24—H24118
C22—N21—C26122.00 (14)C25—C24—H24118
C22—N23—C24116.98 (15)C26—C25—H25122
C26—N21—H21121 (2)C24—C25—H25122
C22—N21—H21117 (2)C25—C26—H26120
C22—N22—H222119.0 (17)N21—C26—H26120
H221—N22—H222122 (2)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N11—H11···O6i0.74 (2)2.14 (2)2.841 (2)158 (3)
N21—H21···O3ii0.75 (3)2.00 (3)2.693 (2)155 (3)
N12—H121···O5iii0.78 (3)2.18 (3)2.930 (2)162 (3)
N12—H122···N13iv0.87 (3)2.19 (3)3.053 (2)176 (2)
N22—H221···O2v0.76 (3)2.41 (2)3.042 (2)141 (2)
N22—H221···O3ii0.76 (3)2.59 (2)3.144 (2)131 (2)
N22—H222···N23vi0.81 (3)2.22 (3)3.030 (2)176 (2)
C14—H14···O4vii0.932.383.161 (2)142
C16—H16···O3viii0.932.403.312 (2)165
C24—H24···O1ix0.932.373.287 (2)170
C25—H25···O1viii0.932.463.085 (3)125
Symmetry codes: (i) x−1, y−1, z; (ii) x, y+1, z; (iii) x, y−1, z; (iv) −x+1, −y, −z; (v) x+1, y+1, z; (vi) −x+2, −y+2, −z+1; (vii) −x+1, −y+1, −z; (viii) x−1, y, z; (ix) −x+1, −y+1, −z+1.

Experimental details

Crystal data
Chemical formula(C4H6N3)2[Cr2O7]
Mr408.24
Crystal system, space groupTriclinic, P1
Temperature (K)293
a, b, c (Å)5.4576 (2), 7.6077 (2), 18.684 (1)
α, β, γ (°)99.429 (1), 91.277 (1), 108.319 (2)
V (Å3)724.23 (5)
Z2
Radiation typeMo Kα
µ (mm−1)1.55
Crystal size (mm)0.35 × 0.20 × 0.10
Data collection
DiffractometerBruker SMART APEX II CCD
Absorption correctionMulti-scan
(SADABS; Sheldrick, 2003)
Tmin, Tmax0.699, 0.861
No. of measured, independent and
observed [I > 2σ(I)] reflections		18234, 3308, 3215
Rint0.015
(sin θ/λ)max (Å−1)0.650
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.023, 0.070, 1.06
No. of reflections3308
No. of parameters232
H-atom treatmentH atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3)0.34, −0.34

Computer programs: APEX2 (Bruker, 2002), SAINT-Plus (Bruker, 2003), SAINT-Plus, SHELXTL (Bruker, 2003), SHELXTL and Mercury (Macrae et al., 2006), PLATON (Spek, 2003).

Selected geometric parameters (Å, º) top
Cr1—O11.6040 (14)N11—C161.345 (3)
Cr1—O21.6063 (17)N12—C121.313 (2)
Cr1—O31.6212 (15)N13—C121.346 (2)
Cr1—O71.7739 (13)N13—C141.325 (2)
Cr2—O41.6090 (13)N21—C221.357 (2)
Cr2—O51.6175 (12)N21—C261.341 (3)
Cr2—O61.6251 (13)N22—C221.319 (2)
Cr2—O71.7710 (13)N23—C221.350 (2)
N11—C121.357 (2)N23—C241.322 (3)
O1—Cr1—O2108.35 (8)C12—N13—C14117.45 (15)
O1—Cr1—O3111.84 (8)C22—N21—C26122.00 (14)
O1—Cr1—O7110.24 (7)C22—N23—C24116.98 (15)
O2—Cr1—O3110.62 (8)N11—C12—N13120.44 (15)
O2—Cr1—O7110.37 (8)N12—C12—N13119.79 (16)
O3—Cr1—O7105.43 (7)N11—C12—N12119.77 (15)
O4—Cr2—O5109.62 (8)N13—C14—C15124.03 (16)
O4—Cr2—O7107.95 (7)N11—C16—C15119.48 (16)
O5—Cr2—O6108.76 (7)N21—C22—N23120.56 (15)
O5—Cr2—O7109.96 (7)N21—C22—N22119.75 (14)
O6—Cr2—O7111.42 (7)N22—C22—N23119.68 (15)
O4—Cr2—O6109.11 (7)N23—C24—C25124.39 (17)
Cr1—O7—Cr2131.99 (8)N21—C26—C25119.19 (17)
C12—N11—C16121.72 (14)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N11—H11···O6i0.74 (2)2.14 (2)2.841 (2)158 (3)
N21—H21···O3ii0.75 (3)2.00 (3)2.693 (2)155 (3)
N12—H121···O5iii0.78 (3)2.18 (3)2.930 (2)162 (3)
N12—H122···N13iv0.87 (3)2.19 (3)3.053 (2)176 (2)
N22—H221···O2v0.76 (3)2.41 (2)3.042 (2)141 (2)
N22—H221···O3ii0.76 (3)2.59 (2)3.144 (2)131 (2)
N22—H222···N23vi0.81 (3)2.22 (3)3.030 (2)176 (2)
C14—H14···O4vii0.932.383.161 (2)142
C16—H16···O3viii0.932.403.312 (2)165
C24—H24···O1ix0.932.373.287 (2)170
C25—H25···O1viii0.932.463.085 (3)125
Symmetry codes: (i) x−1, y−1, z; (ii) x, y+1, z; (iii) x, y−1, z; (iv) −x+1, −y, −z; (v) x+1, y+1, z; (vi) −x+2, −y+2, −z+1; (vii) −x+1, −y+1, −z; (viii) x−1, y, z; (ix) −x+1, −y+1, −z+1.
 

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