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Acta Crystallogr Sect E Struct Rep Online. 2009 June 1; 65(Pt 6): m629.
Published online 2009 May 14. doi:  10.1107/S1600536809016882
PMCID: PMC2969599

Poly[[μ4-tartrato-cadmium(II)] 0.167-hydrate]

Abstract

The title compound, {[Cd(C4H4O6)]·0.167H2O}n, adopts a three-dimensional network structure in which each CdII ion is chelated by two pairs of carboxyl­ate and hydroxyl O atoms from two tartrate anions, and is additionally linked to two O atoms of two carboxyl­ate groups that are not involved in chelation. The asymmetric unit has four independent cadmium atoms, two of which lie on special positions of 2 site symmetry. The tartrate anions all lie on general positions. All hydroxyl groups are engaged in O—H(...)O hydrogen-bonds, one of which is also bifurcated. The non-coordinating water molecule is situated on a site with half-occupation.

Related literature

For the structure of cadmium tartrate trihydrate, see: González-Silgo et al. (1999 [triangle]).

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Object name is e-65-0m629-scheme1.jpg

Experimental

Crystal data

  • [Cd(C4H4O6)]·0.167H2O
  • M r = 263.47
  • Orthorhombic, An external file that holds a picture, illustration, etc.
Object name is e-65-0m629-efi1.jpg
  • a = 10.7901 (4) Å
  • b = 11.1995 (5) Å
  • c = 30.588 (1) Å
  • V = 3696.3 (3) Å3
  • Z = 24
  • Mo Kα radiation
  • μ = 3.53 mm−1
  • T = 293 K
  • 0.37 × 0.22 × 0.15 mm

Data collection

  • Bruker APEXII area-detector difractometer diffractometer
  • Absorption correction: multi-scan (SADABS, Sheldrick, 1996 [triangle]) T min = 0.505, T max = 0.780 (expected range = 0.382–0.589)
  • 13041 measured reflections
  • 4095 independent reflections
  • 4073 reflections with I > 2σ(I)
  • R int = 0.018

Refinement

  • R[F 2 > 2σ(F 2)] = 0.022
  • wR(F 2) = 0.060
  • S = 1.02
  • 4095 reflections
  • 308 parameters
  • 6 restraints
  • H-atom parameters constrained
  • Δρmax = 1.34 e Å−3
  • Δρmin = −1.18 e Å−3
  • Absolute structure: Flack (1983 [triangle]), 1733 Friedel pairs
  • Flack parameter: −0.02 (2)

Data collection: APEX2 (Bruker, 2007 [triangle]); cell refinement: SAINT (Bruker, 2007 [triangle]); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 [triangle]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 [triangle]); molecular graphics: X-SEED (Barbour, 2001 [triangle]); software used to prepare material for publication: publCIF (Westrip, 2009 [triangle]).

Table 1
Hydrogen-bond geometry (Å, °)

Supplementary Material

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536809016882/ci2796sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536809016882/ci2796Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

Acknowledgments

We acknowledge support from the Scientific Research Projects of Higher Education of Inner Mongolia (NJzy08217) and the University of Malaya.

supplementary crystallographic information

Experimental

Cadmium chloride 2.5 hydrate (0.23 g), R,R-tartaric acid (0.48 g), sodium hydroxide (0.39 g), imidazole (0.12 g) and water (0.4 ml) were sealed in a 25-ml Teflon-lined stainless-steel vessel. This was heated at 393 K for 3 d. The colourless crystals found in the cooled vessel were picked out manually.

Refinement

C-bound H-atoms were placed in calculated positions (C-H = 0.98 Å) and were included in the refinement in the riding model approximation, with U(H) fixed at 1.2U(C). The hydroxy H-atoms were generated geometrically by assuming an sp3 type of hybridization (O-H = 0.82 Å); these were included in the refinement. At this stage, the difference Fourier map had a peak at about 1.5 Å from hydroxyl H9 atom and it was refined as a water molecule of half-site occupancy as the peak was 2.5 Å from the symmetry-related atom. The two water H atoms were placed in chemically sensible positions; only one of these H atom forms a hydrogen bond to an acceptor oxygen atom. The final difference Fourier map had a peak at 2 Å from O1W and hole at 1.2 Å from Cd1.

Figures

Fig. 1.
Displacement ellipsoid plot (Barbour, 2001) of a portion of polymeric cadmium tartrate 1/6 hydrate at the 70% probability level; H atoms are drawn as spheres of arbitrary radius. The disordered water molecule is not shown.

Crystal data

[Cd(C4H4O6)]·0.167H2OF(000) = 3016
Mr = 263.47Dx = 2.841 Mg m3
Orthorhombic, C2221Mo Kα radiation, λ = 0.71073 Å
Hall symbol: C 2c 2Cell parameters from 4135 reflections
a = 10.7901 (4) Åθ = 2.3–27.2°
b = 11.1995 (5) ŵ = 3.53 mm1
c = 30.588 (1) ÅT = 293 K
V = 3696.3 (3) Å3Block, colourless
Z = 240.37 × 0.22 × 0.15 mm

Data collection

Bruker APEXII area-detector difractometer diffractometer4095 independent reflections
Radiation source: fine-focus sealed tube4073 reflections with I > 2σ(I)
graphiteRint = 0.018
[var phi] and ω scansθmax = 27.5°, θmin = 2.7°
Absorption correction: multi-scan (SADABS, Sheldrick, 1996)h = −13→12
Tmin = 0.505, Tmax = 0.780k = −14→14
13041 measured reflectionsl = −38→39

Refinement

Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.022H-atom parameters constrained
wR(F2) = 0.060w = 1/[σ2(Fo2) + (0.0411P)2 + 9.1485P] where P = (Fo2 + 2Fc2)/3
S = 1.02(Δ/σ)max = 0.001
4095 reflectionsΔρmax = 1.34 e Å3
308 parametersΔρmin = −1.18 e Å3
6 restraintsAbsolute structure: Flack (1983), 1733 Friedel pairs
Primary atom site location: structure-invariant direct methodsFlack parameter: −0.02 (2)

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2)

xyzUiso*/UeqOcc. (<1)
Cd11.00000.70141 (4)0.75000.01735 (8)
Cd20.95531 (3)0.81768 (3)0.578406 (9)0.02161 (7)
Cd30.41091 (3)0.79800 (2)0.601933 (8)0.01865 (7)
Cd40.00000.19902 (4)0.75000.03003 (11)
O11.0079 (3)0.7619 (3)0.67881 (10)0.0233 (6)
O21.1079 (3)0.8548 (3)0.62512 (10)0.0302 (7)
O31.1495 (3)0.8566 (3)0.74078 (9)0.0208 (6)
H31.21300.83670.75360.031*
O41.0508 (4)1.0602 (3)0.69188 (15)0.0482 (11)
H41.03371.09160.66840.072*
O51.3661 (3)1.0768 (3)0.72008 (12)0.0317 (7)
O61.1993 (3)1.1322 (3)0.75792 (11)0.0293 (7)
O70.9280 (3)0.6190 (3)0.58705 (11)0.0295 (7)
O80.8178 (3)0.4562 (3)0.57088 (11)0.0253 (6)
O90.7827 (3)0.7584 (3)0.53809 (12)0.0310 (7)
H90.79440.77710.51250.047*
O100.6037 (3)0.6797 (2)0.59740 (9)0.0195 (5)
H100.66300.72350.60230.029*
O110.4479 (3)0.7476 (3)0.53234 (10)0.0320 (7)
O120.5479 (4)0.6380 (4)0.48342 (11)0.0463 (10)
O130.2972 (3)0.6471 (3)0.62762 (11)0.0276 (7)
O140.3822 (3)0.5056 (3)0.58715 (11)0.0327 (8)
O150.2955 (3)0.3293 (3)0.63798 (9)0.0199 (5)
H150.32050.29180.65920.030*
O160.0760 (3)0.4462 (2)0.61037 (9)0.0213 (6)
H160.04930.51090.60210.032*
O17−0.0251 (2)0.3105 (3)0.67293 (9)0.0217 (5)
O180.1216 (3)0.3518 (3)0.72046 (10)0.0273 (7)
O1W0.6901 (17)0.9073 (17)0.4779 (6)0.145 (7)0.50
H1W10.73560.91330.45650.218*0.50
H1W20.68780.97110.49100.218*0.50
C11.0921 (4)0.8279 (3)0.66460 (12)0.0178 (7)
C21.1821 (3)0.8874 (3)0.69695 (12)0.0160 (7)
H2C1.26660.85990.69090.019*
C31.1755 (4)1.0224 (4)0.69036 (15)0.0257 (9)
H3C1.21031.04230.66170.031*
C41.2533 (4)1.0834 (3)0.72602 (13)0.0220 (8)
C50.8399 (4)0.5650 (4)0.56782 (13)0.0168 (7)
C60.7517 (4)0.6364 (3)0.53935 (12)0.0174 (7)
H6C0.75580.60470.50950.021*
C70.6197 (3)0.6243 (3)0.55551 (12)0.0160 (7)
H7C0.60160.53900.55880.019*
C80.5297 (4)0.6755 (4)0.52122 (13)0.0234 (8)
C90.3210 (4)0.5408 (4)0.61868 (13)0.0191 (8)
C100.2672 (3)0.4479 (3)0.65126 (12)0.0155 (7)
H10C0.30200.46220.68040.019*
C110.1258 (4)0.4612 (3)0.65322 (13)0.0168 (7)
H11C0.10540.54150.66380.020*
C120.0704 (4)0.3690 (3)0.68453 (12)0.0175 (7)

Atomic displacement parameters (Å2)

U11U22U33U12U13U23
Cd10.01892 (17)0.01774 (17)0.01540 (16)0.000−0.00203 (12)0.000
Cd20.02609 (15)0.01939 (14)0.01935 (13)−0.00727 (12)0.00123 (10)−0.00092 (10)
Cd30.02465 (14)0.01520 (12)0.01611 (12)−0.00012 (11)−0.00171 (9)0.00103 (11)
Cd40.0214 (2)0.0270 (2)0.0417 (2)0.0000.00595 (16)0.000
O10.0222 (14)0.0262 (14)0.0216 (13)−0.0078 (12)−0.0076 (11)0.0021 (11)
O20.0414 (19)0.0331 (17)0.0163 (13)−0.0116 (15)−0.0006 (12)−0.0019 (12)
O30.0218 (14)0.0251 (14)0.0156 (13)−0.0048 (11)−0.0076 (10)0.0027 (11)
O40.043 (2)0.0263 (16)0.075 (3)0.0144 (16)−0.039 (2)−0.0157 (17)
O50.0260 (16)0.0282 (16)0.0409 (19)−0.0114 (13)0.0012 (14)−0.0064 (15)
O60.0278 (16)0.0292 (15)0.0308 (17)−0.0002 (13)−0.0033 (12)−0.0115 (13)
O70.0274 (17)0.0166 (12)0.0447 (19)0.0003 (12)−0.0195 (14)−0.0032 (13)
O80.0229 (14)0.0149 (13)0.0383 (18)0.0001 (12)−0.0082 (12)0.0011 (12)
O90.0288 (18)0.0210 (14)0.0432 (19)−0.0068 (12)−0.0084 (14)0.0166 (13)
O100.0226 (13)0.0196 (12)0.0162 (11)0.0005 (11)−0.0020 (10)−0.0045 (11)
O110.0330 (17)0.0416 (18)0.0213 (14)0.0254 (15)−0.0083 (13)−0.0069 (13)
O120.047 (2)0.069 (3)0.0224 (15)0.038 (2)−0.0175 (15)−0.0207 (16)
O130.0279 (16)0.0182 (14)0.0366 (17)−0.0058 (12)0.0073 (13)0.0002 (13)
O140.042 (2)0.0219 (14)0.0345 (17)−0.0030 (14)0.0219 (15)0.0005 (13)
O150.0222 (14)0.0177 (13)0.0200 (13)0.0019 (11)−0.0014 (10)0.0040 (11)
O160.0235 (15)0.0197 (13)0.0206 (13)−0.0014 (11)−0.0066 (11)0.0055 (10)
O170.0200 (14)0.0240 (14)0.0211 (12)−0.0063 (12)0.0015 (10)0.0025 (12)
O180.0236 (16)0.0360 (17)0.0223 (14)−0.0060 (13)−0.0009 (11)0.0037 (13)
O1W0.130 (10)0.170 (10)0.136 (10)−0.007 (8)0.010 (8)0.065 (8)
C10.0201 (17)0.0161 (16)0.0172 (16)−0.0026 (15)−0.0031 (13)−0.0002 (14)
C20.0157 (16)0.0166 (17)0.0156 (17)−0.0012 (14)0.0003 (13)−0.0013 (14)
C30.036 (2)0.0153 (18)0.026 (2)−0.0032 (16)−0.0151 (17)0.0011 (16)
C40.028 (2)0.0134 (16)0.0244 (19)−0.0045 (16)−0.0079 (16)0.0042 (15)
C50.0158 (18)0.0179 (17)0.0167 (17)0.0023 (14)−0.0004 (12)−0.0023 (14)
C60.0195 (18)0.0172 (17)0.0156 (16)0.0016 (15)−0.0008 (13)0.0016 (13)
C70.0149 (18)0.0166 (16)0.0165 (17)0.0009 (14)−0.0041 (13)−0.0034 (14)
C80.023 (2)0.027 (2)0.0199 (17)0.0100 (17)−0.0087 (14)−0.0056 (16)
C90.0132 (17)0.0214 (19)0.0228 (19)−0.0043 (15)−0.0052 (14)−0.0020 (16)
C100.0140 (17)0.0171 (16)0.0154 (16)−0.0027 (14)−0.0022 (13)0.0002 (13)
C110.0162 (18)0.0117 (15)0.0224 (19)−0.0016 (14)−0.0006 (13)−0.0008 (14)
C120.0182 (19)0.0187 (16)0.0157 (16)−0.0001 (14)0.0046 (13)−0.0041 (14)

Geometric parameters (Å, °)

Cd1—O5i2.207 (3)O8—Cd3xi2.247 (3)
Cd1—O5ii2.207 (3)O9—C61.408 (5)
Cd1—O12.282 (3)O9—H90.82
Cd1—O1iii2.282 (3)O10—C71.434 (4)
Cd1—O32.388 (3)O10—H100.82
Cd1—O3iii2.388 (3)O11—C81.245 (5)
Cd2—O12iv2.196 (3)O12—C81.245 (5)
Cd2—O22.220 (3)O12—Cd2xii2.196 (3)
Cd2—O72.260 (3)O13—C91.248 (5)
Cd2—O14v2.264 (3)O14—C91.233 (5)
Cd2—O92.330 (3)O14—Cd2i2.264 (3)
Cd2—O15v2.512 (3)O15—C101.422 (5)
Cd3—O132.232 (3)O15—Cd2i2.512 (3)
Cd3—O112.238 (3)O15—H150.82
Cd3—O8vi2.247 (3)O16—C111.426 (4)
Cd3—O17v2.283 (3)O16—Cd3i2.449 (3)
Cd3—O16v2.449 (3)O16—H160.82
Cd3—O102.470 (3)O17—C121.272 (5)
Cd4—O6vii2.290 (3)O17—Cd3i2.283 (3)
Cd4—O6viii2.290 (3)O18—C121.245 (5)
Cd4—O182.338 (3)O1W—H1W10.82
Cd4—O18ix2.338 (3)O1W—H1W20.82
Cd4—O4viii2.424 (4)C1—C21.538 (5)
Cd4—O4vii2.424 (4)C2—C31.526 (5)
O1—C11.250 (5)C2—H2C0.98
O2—C11.257 (5)C3—C41.536 (5)
O3—C21.428 (5)C3—H3C0.98
O3—H30.82C5—C61.518 (5)
O4—C31.412 (6)C6—C71.514 (5)
O4—Cd4x2.424 (4)C6—H6C0.98
O4—H40.82C7—C81.540 (5)
O5—C41.233 (6)C7—H7C0.98
O5—Cd1v2.207 (3)C9—C101.554 (5)
O6—C41.261 (5)C10—C111.534 (5)
O6—Cd4x2.290 (3)C10—H10C0.98
O7—C51.271 (5)C11—C121.530 (5)
O8—C51.246 (5)C11—H11C0.98
O5i—Cd1—O5ii101.55 (19)C6—O9—H9108.1
O5i—Cd1—O179.43 (12)Cd2—O9—H9108.1
O5ii—Cd1—O1123.99 (12)C7—O10—Cd3112.6 (2)
O5i—Cd1—O1iii123.99 (12)C7—O10—H10109.1
O5ii—Cd1—O1iii79.43 (12)Cd3—O10—H10109.1
O1—Cd1—O1iii145.46 (15)C8—O11—Cd3123.4 (3)
O5i—Cd1—O3148.58 (11)C8—O12—Cd2xii130.7 (3)
O5ii—Cd1—O393.84 (12)C9—O13—Cd3122.1 (3)
O1—Cd1—O369.28 (10)C9—O14—Cd2i125.2 (3)
O1iii—Cd1—O385.51 (10)C10—O15—Cd2i113.8 (2)
O5i—Cd1—O3iii93.84 (12)C10—O15—H15108.8
O5ii—Cd1—O3iii148.58 (11)Cd2i—O15—H15108.8
O1—Cd1—O3iii85.51 (10)C11—O16—Cd3i116.8 (2)
O1iii—Cd1—O3iii69.28 (9)C11—O16—H16108.1
O3—Cd1—O3iii86.61 (15)Cd3i—O16—H16108.1
O12iv—Cd2—O2100.04 (13)C12—O17—Cd3i122.8 (2)
O12iv—Cd2—O7112.50 (14)C12—O18—Cd4101.8 (3)
O2—Cd2—O7101.90 (11)H1W1—O1W—H1W2109.7
O12iv—Cd2—O14v92.86 (14)O1—C1—O2125.1 (4)
O2—Cd2—O14v90.47 (13)O1—C1—C2119.5 (3)
O7—Cd2—O14v148.89 (13)O2—C1—C2115.4 (3)
O12iv—Cd2—O988.41 (13)O3—C2—C3110.6 (3)
O2—Cd2—O9170.78 (11)O3—C2—C1110.1 (3)
O7—Cd2—O971.16 (10)C3—C2—C1108.3 (3)
O14v—Cd2—O992.81 (13)O3—C2—H2C109.3
O12iv—Cd2—O15v157.71 (14)C3—C2—H2C109.3
O2—Cd2—O15v91.88 (10)C1—C2—H2C109.3
O7—Cd2—O15v82.91 (12)O4—C3—C2109.7 (4)
O14v—Cd2—O15v68.10 (10)O4—C3—C4111.3 (4)
O9—Cd2—O15v81.37 (11)C2—C3—C4108.8 (3)
O13—Cd3—O11104.01 (13)O4—C3—H3C109.0
O13—Cd3—O8vi119.99 (12)C2—C3—H3C109.0
O11—Cd3—O8vi82.89 (12)C4—C3—H3C109.0
O13—Cd3—O17v82.97 (11)O5—C4—O6126.6 (4)
O11—Cd3—O17v150.04 (10)O5—C4—C3114.1 (4)
O8vi—Cd3—O17v119.27 (11)O6—C4—C3119.4 (4)
O13—Cd3—O16v151.21 (11)O8—C5—O7125.0 (4)
O11—Cd3—O16v98.13 (12)O8—C5—C6116.0 (3)
O8vi—Cd3—O16v80.54 (10)O7—C5—C6119.0 (4)
O17v—Cd3—O16v68.79 (10)O9—C6—C7108.6 (3)
O13—Cd3—O1094.40 (11)O9—C6—C5112.2 (3)
O11—Cd3—O1070.20 (10)C7—C6—C5110.8 (3)
O8vi—Cd3—O10140.87 (11)O9—C6—H6C108.4
O17v—Cd3—O1080.31 (9)C7—C6—H6C108.4
O16v—Cd3—O1075.93 (9)C5—C6—H6C108.4
O6vii—Cd4—O6viii141.86 (17)O10—C7—C6111.5 (3)
O6vii—Cd4—O18136.50 (11)O10—C7—C8111.8 (3)
O6viii—Cd4—O1875.69 (12)C6—C7—C8109.7 (3)
O6vii—Cd4—O18ix75.69 (12)O10—C7—H7C107.9
O6viii—Cd4—O18ix136.50 (11)C6—C7—H7C107.9
O18—Cd4—O18ix85.92 (17)C8—C7—H7C107.9
O6vii—Cd4—O4viii85.73 (13)O11—C8—O12125.8 (4)
O6viii—Cd4—O4viii69.85 (11)O11—C8—C7120.2 (3)
O18—Cd4—O4viii93.37 (14)O12—C8—C7114.1 (4)
O18ix—Cd4—O4viii151.60 (11)O14—C9—O13125.9 (4)
O6vii—Cd4—O4vii69.85 (11)O14—C9—C10119.2 (4)
O6viii—Cd4—O4vii85.73 (13)O13—C9—C10114.9 (4)
O18—Cd4—O4vii151.60 (11)O15—C10—C11108.4 (3)
O18ix—Cd4—O4vii93.37 (14)O15—C10—C9111.2 (3)
O4viii—Cd4—O4vii100.2 (2)C11—C10—C9109.4 (3)
C1—O1—Cd1122.3 (2)O15—C10—H10C109.3
C1—O2—Cd2118.2 (3)C11—C10—H10C109.3
C2—O3—Cd1116.9 (2)C9—C10—H10C109.3
C2—O3—H3108.1O16—C11—C12110.4 (3)
Cd1—O3—H3108.1O16—C11—C10109.1 (3)
C3—O4—Cd4x115.6 (3)C12—C11—C10110.3 (3)
C3—O4—H4108.4O16—C11—H11C109.0
Cd4x—O4—H4108.4C12—C11—H11C109.0
C4—O5—Cd1v123.2 (3)C10—C11—H11C109.0
C4—O6—Cd4x119.6 (3)O18—C12—O17121.7 (4)
C5—O7—Cd2120.8 (3)O18—C12—C11118.9 (3)
C5—O8—Cd3xi135.9 (3)O17—C12—C11119.3 (3)
C6—O9—Cd2116.9 (2)
O5i—Cd1—O1—C1−165.4 (3)C1—C2—C3—C4173.4 (3)
O5ii—Cd1—O1—C1−68.6 (3)Cd1v—O5—C4—O6−23.0 (6)
O1iii—Cd1—O1—C157.5 (3)Cd1v—O5—C4—C3158.2 (3)
O3—Cd1—O1—C111.7 (3)Cd4x—O6—C4—O5155.8 (3)
O3iii—Cd1—O1—C199.8 (3)Cd4x—O6—C4—C3−25.5 (5)
O12iv—Cd2—O2—C1−173.2 (3)O4—C3—C4—O5−163.6 (4)
O7—Cd2—O2—C1−57.5 (3)C2—C3—C4—O575.5 (5)
O14v—Cd2—O2—C193.8 (3)O4—C3—C4—O617.6 (5)
O15v—Cd2—O2—C125.7 (3)C2—C3—C4—O6−103.4 (4)
O5i—Cd1—O3—C2−6.4 (4)Cd3xi—O8—C5—O7−6.2 (7)
O5ii—Cd1—O3—C2113.2 (3)Cd3xi—O8—C5—C6175.0 (3)
O1—Cd1—O3—C2−11.8 (2)Cd2—O7—C5—O8−179.7 (3)
O1iii—Cd1—O3—C2−167.7 (3)Cd2—O7—C5—C6−0.9 (5)
O3iii—Cd1—O3—C2−98.3 (3)Cd2—O9—C6—C7123.0 (3)
O12iv—Cd2—O7—C5−79.3 (4)Cd2—O9—C6—C50.1 (4)
O2—Cd2—O7—C5174.4 (3)O8—C5—C6—O9179.4 (4)
O14v—Cd2—O7—C563.0 (4)O7—C5—C6—O90.5 (5)
O9—Cd2—O7—C50.7 (3)O8—C5—C6—C757.8 (5)
O15v—Cd2—O7—C583.9 (3)O7—C5—C6—C7−121.1 (4)
O12iv—Cd2—O9—C6114.1 (3)Cd3—O10—C7—C6136.4 (2)
O7—Cd2—O9—C6−0.4 (3)Cd3—O10—C7—C813.1 (4)
O14v—Cd2—O9—C6−153.1 (3)O9—C6—C7—O10−56.7 (4)
O15v—Cd2—O9—C6−85.8 (3)C5—C6—C7—O1067.0 (4)
O13—Cd3—O10—C791.5 (2)O9—C6—C7—C867.8 (4)
O11—Cd3—O10—C7−11.8 (2)C5—C6—C7—C8−168.5 (3)
O8vi—Cd3—O10—C7−61.3 (3)Cd3—O11—C8—O12174.4 (4)
O17v—Cd3—O10—C7173.6 (2)Cd3—O11—C8—C7−5.6 (6)
O16v—Cd3—O10—C7−116.0 (2)Cd2xii—O12—C8—O112.3 (9)
O13—Cd3—O11—C8−80.2 (4)Cd2xii—O12—C8—C7−177.7 (3)
O8vi—Cd3—O11—C8160.6 (4)O10—C7—C8—O11−6.3 (6)
O17v—Cd3—O11—C820.2 (5)C6—C7—C8—O11−130.6 (4)
O16v—Cd3—O11—C881.3 (4)O10—C7—C8—O12173.7 (4)
O10—Cd3—O11—C89.5 (4)C6—C7—C8—O1249.5 (5)
O11—Cd3—O13—C941.6 (4)Cd2i—O14—C9—O13167.6 (3)
O8vi—Cd3—O13—C9131.4 (3)Cd2i—O14—C9—C10−12.1 (5)
O17v—Cd3—O13—C9−108.7 (3)Cd3—O13—C9—O14−21.2 (6)
O16v—Cd3—O13—C9−97.5 (4)Cd3—O13—C9—C10158.5 (2)
O10—Cd3—O13—C9−29.0 (3)Cd2i—O15—C10—C11132.7 (2)
O6vii—Cd4—O18—C12−25.4 (3)Cd2i—O15—C10—C912.4 (3)
O6viii—Cd4—O18—C12130.2 (3)O14—C9—C10—O15−1.9 (5)
O18ix—Cd4—O18—C12−89.6 (3)O13—C9—C10—O15178.3 (3)
O4viii—Cd4—O18—C1261.9 (3)O14—C9—C10—C11−121.7 (4)
O4vii—Cd4—O18—C12−179.1 (3)O13—C9—C10—C1158.6 (4)
Cd1—O1—C1—O2172.9 (3)Cd3i—O16—C11—C125.5 (4)
Cd1—O1—C1—C2−10.0 (5)Cd3i—O16—C11—C10126.9 (3)
Cd2—O2—C1—O114.3 (6)O15—C10—C11—O16−63.9 (4)
Cd2—O2—C1—C2−162.9 (2)C9—C10—C11—O1657.6 (4)
Cd1—O3—C2—C3130.8 (3)O15—C10—C11—C1257.6 (4)
Cd1—O3—C2—C111.1 (4)C9—C10—C11—C12179.0 (3)
O1—C1—C2—O3−1.4 (5)Cd4—O18—C12—O171.1 (4)
O2—C1—C2—O3176.0 (3)Cd4—O18—C12—C11−177.6 (3)
O1—C1—C2—C3−122.5 (4)Cd3i—O17—C12—O18−161.8 (3)
O2—C1—C2—C354.9 (5)Cd3i—O17—C12—C1116.8 (5)
Cd4x—O4—C3—C2118.3 (3)O16—C11—C12—O18164.7 (3)
Cd4x—O4—C3—C4−2.1 (5)C10—C11—C12—O1844.1 (5)
O3—C2—C3—O4−69.3 (4)O16—C11—C12—O17−14.0 (5)
C1—C2—C3—O451.5 (5)C10—C11—C12—O17−134.7 (4)
O3—C2—C3—C452.7 (5)

Symmetry codes: (i) x−1/2, y−1/2, z; (ii) −x+5/2, y−1/2, −z+3/2; (iii) −x+2, y, −z+3/2; (iv) x+1/2, −y+3/2, −z+1; (v) x+1/2, y+1/2, z; (vi) x−1/2, y+1/2, z; (vii) −x+1, y−1, −z+3/2; (viii) x−1, y−1, z; (ix) −x, y, −z+3/2; (x) x+1, y+1, z; (xi) x+1/2, y−1/2, z; (xii) x−1/2, −y+3/2, −z+1.

Hydrogen-bond geometry (Å, °)

D—H···AD—HH···AD···AD—H···A
O3—H3···O18xiii0.821.962.740 (4)159
O4—H4···O10v0.822.503.236 (6)149
O9—H9···O11iv0.822.172.797 (5)134
O9—H9···O1w0.822.122.68 (2)125
O10—H10···O15v0.822.152.938 (4)160
O15—H15···O1i0.822.132.717 (4)128
O16—H16···O7xiv0.821.842.609 (4)155
O1W—H1W1···O14iv0.822.263.034 (19)157

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

Footnotes

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: CI2796).

References

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