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The structure of the polymeric title compound, {(CH6N)[Zn(CHO2)3]}n, consists of a three-dimensional anionic zinc formate network charge-compensated by methyl­ammonium cations. The Zn atom (site symmetry \overline{1}) adopts a slightly distorted octa­hedral geometry arising from O atoms from six different formate anions. One complete formate ion is generated by mirror symmetry, and the C and N atoms of the organic cation lie on a mirror plane.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806056248/hb2247sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806056248/hb2247Isup2.hkl
Contains datablock I

CCDC reference: 636651

Key indicators

  • Single-crystal X-ray study
  • T = 296 K
  • Mean [sigma](N-C) = 0.009 Å
  • R factor = 0.050
  • wR factor = 0.115
  • Data-to-parameter ratio = 15.1

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 2004); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2004); software used to prepare material for publication: SHELXTL.

Poly[methylammonium tri-µ2-formato-κ6O:O'-zinc(II)] top
Crystal data top
(CH6N)[Zn(CHO2)3]F(000) = 472
Mr = 232.51Dx = 1.914 Mg m3
Orthorhombic, PnmaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2nCell parameters from 182 reflections
a = 8.4127 (8) Åθ = 2.1–25.6°
b = 11.727 (1) ŵ = 3.06 mm1
c = 8.1080 (8) ÅT = 296 K
V = 799.89 (13) Å3Block, red
Z = 40.24 × 0.22 × 0.10 mm
Data collection top
Bruker SMART APEXII CCD area-detector
diffractometer
934 independent reflections
Radiation source: fine-focus sealed tube777 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.013
ω scansθmax = 27.7°, θmin = 3.5°
Absorption correction: multi-scan
SADABS (Sheldrick, 2003)
h = 1010
Tmin = 0.523, Tmax = 0.743k = 1014
4334 measured reflectionsl = 108
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.050H-atom parameters constrained
wR(F2) = 0.115 w = 1/[σ2(Fo2) + (0.1236P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.04(Δ/σ)max = 0.001
934 reflectionsΔρmax = 0.77 e Å3
62 parametersΔρmin = 0.88 e Å3
0 restraintsExtinction correction: SHELXL97 (Sheldrick, 1997), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.025 (6)
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) 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
Zn0.00000.50000.00000.0249 (4)
O20.09777 (16)0.43221 (12)0.21644 (18)0.0274 (5)
O10.0282 (2)0.65592 (13)0.1257 (2)0.0264 (5)
C10.0125 (3)0.75000.0563 (5)0.0213 (7)
H10.01360.75000.06020.026*
C20.2213 (3)0.4709 (2)0.2801 (3)0.0245 (5)
H20.27880.52930.22000.029*
O30.27648 (17)0.43950 (11)0.41670 (16)0.0253 (5)
N10.5847 (6)0.25000.9729 (4)0.0317 (9)
H1A0.63660.18630.99830.048*
H1B0.59340.25000.86350.048*
C30.4193 (9)0.25001.0210 (6)0.0443 (14)
H3A0.36850.18370.97570.067*
H3B0.41260.25001.13920.067*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn0.0259 (5)0.0257 (5)0.0230 (5)0.00205 (12)0.00015 (11)0.00025 (12)
O20.0273 (8)0.0311 (8)0.0238 (9)0.0067 (6)0.0087 (6)0.0054 (6)
O10.0370 (9)0.0200 (9)0.0222 (9)0.0021 (6)0.0038 (6)0.0004 (6)
C10.0244 (15)0.0226 (17)0.0169 (18)0.0000.0037 (10)0.000
C20.0263 (10)0.0255 (10)0.0216 (11)0.0040 (10)0.0013 (9)0.0014 (9)
O30.0242 (8)0.0308 (8)0.0208 (8)0.0047 (6)0.0055 (6)0.0041 (6)
N10.035 (2)0.0322 (19)0.0275 (14)0.0000.0096 (15)0.000
C30.035 (3)0.054 (3)0.044 (2)0.0000.0044 (19)0.000
Geometric parameters (Å, º) top
Zn—O12.1065 (16)C2—O31.256 (2)
Zn—O12.1065 (16)C1—H10.9700
Zn—O22.0948 (14)C2—H20.9702
Zn—O22.0948 (14)N1—C31.445 (12)
Zn—O3i2.1202 (14)N1—H1A0.890
Zn—O3ii2.1202 (14)N1—H1B0.890
C1—O11.245 (2)C3—H3A0.960
C2—O21.245 (3)C3—H3B0.960
O2iii—Zn—O2180.0C1—O1—Zn122.60 (19)
O2iii—Zn—O191.81 (6)O1iv—C1—O1124.7 (3)
O2—Zn—O188.19 (6)O1iv—C1—H1117.6
O1—Zn—O1iii180.0O1—C1—H1117.6
O2iii—Zn—O3i92.61 (5)O2—C2—O3124.6 (2)
O2—Zn—O3i87.39 (5)O2—C2—H2117.7
O1—Zn—O3i92.10 (6)O3—C2—H2117.7
O1iii—Zn—O3i87.91 (6)C2—O3—Znv120.72 (14)
O2iii—Zn—O3ii87.39 (5)C3—N1—H1A114.2
O2—Zn—O3ii92.61 (5)C3—N1—H1B110.4
O1—Zn—O3ii87.90 (6)H1A—N1—H1B101.0
O1iii—Zn—O3ii92.09 (6)N1—C3—H3A109.0
O3i—Zn—O3ii180.0N1—C3—H3B109.0
C2—O2—Zn122.45 (15)H3A—C3—H3B110.8
Symmetry codes: (i) x1/2, y, z+1/2; (ii) x+1/2, y+1, z1/2; (iii) x, y+1, z; (iv) x, y+3/2, z; (v) x+1/2, y+1, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1—H1A···O3vi0.892.012.889 (4)170
N1—H1B···O1v0.892.293.061 (3)145
Symmetry codes: (v) x+1/2, y+1, z+1/2; (vi) x+1/2, y+1/2, z+3/2.
 

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