The title crystal structure, {Na2[Cd2(C12H10N2)(C8H3O7S)2]·6H2O}n, contains pentagonal–bipyramidal Cd atoms and octahedral Na atoms. The Cd atom is chelated by two carboxyl groups of adjacent 5-sulfoisophthalate(3−) trianions, and it is also coordinated by the pyridyl group of the centrosymmetric heterocycle, the coordinating atoms comprising the pentagonal plane around the metal atom. In the network structure, the Na atoms occupy the voids in the network such that they exist in a six-coordinate geometry.
Supporting information
CCDC reference: 221633
Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean (C-C) = 0.003 Å
- R factor = 0.027
- wR factor = 0.063
- Data-to-parameter ratio = 15.0
checkCIF results
No syntax errors found
ADDSYM reports no extra symmetry
Alert Level C:
ABSTM_02 Alert C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
Tmin and Tmax reported: 0.542 0.694
Tmin' and Tmax expected: 0.643 0.730
RR' = 0.886
Please check that your absorption correction is appropriate.
REFLT_03
From the CIF: _diffrn_reflns_theta_max 28.30
From the CIF: _reflns_number_total 4075
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 4402
Completeness (_total/calc) 92.57%
Alert C: < 95% complete
General Notes
ABSTM_02 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 1.052
Tmax scaled 0.730 Tmin scaled 0.570
0 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
2 Alert Level C = Please check
Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.
Disodium
poly-µ-4,4-
trans-dipyridylethylenebis[5-sulfoisophthalato(3-)cadmate(II)] hexahydrate
top
Crystal data top
Na2[Cd2(C12H10N2)(C8H3O7S)2]·6H2O | F(000) = 1040 |
Mr = 1047.42 | Dx = 1.963 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 6328 reflections |
a = 8.9936 (4) Å | θ = 2.1–28.3° |
b = 16.2164 (7) Å | µ = 1.43 mm−1 |
c = 12.4217 (5) Å | T = 298 K |
β = 101.999 (1)° | Block, colorless |
V = 1772.1 (1) Å3 | 0.30 × 0.28 × 0.22 mm |
Z = 2 | |
Data collection top
Bruker APEX area-detector diffractometer | 4075 independent reflections |
Radiation source: fine-focus sealed tube | 3510 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.022 |
φ and ω scans | θmax = 28.3°, θmin = 2.1° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −11→5 |
Tmin = 0.570, Tmax = 0.730 | k = −19→20 |
10511 measured reflections | l = −12→16 |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.027 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.063 | H-atom parameters constrained |
S = 0.95 | w = 1/[σ2(Fo2) + (0.0365P)2] where P = (Fo2 + 2Fc2)/3 |
4075 reflections | (Δ/σ)max = 0.001 |
271 parameters | Δρmax = 0.85 e Å−3 |
9 restraints | Δρmin = −0.43 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Cd1 | 0.57627 (2) | 0.26346 (1) | 0.36844 (1) | 0.0211 (1) | |
S1 | 1.28061 (7) | 0.32047 (4) | 0.10897 (5) | 0.0232 (1) | |
Na1 | 0.9130 (1) | 0.12856 (6) | 0.35857 (9) | 0.0413 (3) | |
O1 | 0.8393 (3) | 0.2631 (1) | 0.3260 (2) | 0.0426 (5) | |
O2 | 0.7039 (2) | 0.3759 (1) | 0.3188 (2) | 0.0337 (4) | |
O3 | 0.8921 (2) | 0.6341 (1) | 0.1917 (2) | 0.0331 (4) | |
O4 | 1.0869 (2) | 0.6369 (1) | 0.1119 (2) | 0.0377 (5) | |
O5 | 1.1992 (2) | 0.2491 (1) | 0.0534 (2) | 0.0304 (4) | |
O6 | 1.3938 (2) | 0.2955 (1) | 0.2033 (2) | 0.0425 (5) | |
O7 | 1.3389 (2) | 0.3747 (1) | 0.0351 (2) | 0.0344 (4) | |
O1w | 1.1045 (3) | 0.1284 (2) | 0.2201 (2) | 0.0716 (8) | |
O2w | 1.1562 (3) | 0.1145 (2) | 0.4778 (2) | 0.0621 (7) | |
O3w | 0.9322 (3) | −0.0154 (1) | 0.3457 (2) | 0.0489 (6) | |
N1 | 0.4110 (2) | 0.3411 (1) | 0.4429 (2) | 0.0283 (5) | |
C1 | 0.8188 (3) | 0.3373 (2) | 0.3024 (2) | 0.0259 (5) | |
C2 | 0.9310 (3) | 0.3817 (1) | 0.2497 (2) | 0.0237 (5) | |
C3 | 0.9181 (3) | 0.4660 (1) | 0.2310 (2) | 0.0234 (5) | |
C4 | 1.0161 (3) | 0.5071 (1) | 0.1766 (2) | 0.0229 (5) | |
C5 | 1.1273 (3) | 0.4626 (1) | 0.1390 (2) | 0.0245 (5) | |
C6 | 1.1410 (3) | 0.3784 (1) | 0.1583 (2) | 0.0228 (5) | |
C7 | 1.0445 (3) | 0.3382 (1) | 0.2143 (2) | 0.0242 (5) | |
C8 | 0.9976 (3) | 0.5985 (1) | 0.1580 (2) | 0.0247 (5) | |
C9 | 0.3838 (3) | 0.4207 (2) | 0.4162 (2) | 0.0326 (6) | |
C10 | 0.2649 (3) | 0.4637 (2) | 0.4419 (2) | 0.0359 (6) | |
C11 | 0.1642 (3) | 0.4246 (2) | 0.4961 (2) | 0.0316 (6) | |
C12 | 0.1959 (3) | 0.3433 (2) | 0.5272 (2) | 0.0394 (7) | |
C13 | 0.3183 (3) | 0.3048 (2) | 0.4994 (2) | 0.0364 (6) | |
C14 | 0.0258 (3) | 0.4633 (2) | 0.5174 (2) | 0.0371 (6) | |
H1w1 | 1.126 | 0.154 | 0.165 | 0.086* | |
H1w2 | 1.183 | 0.130 | 0.272 | 0.086* | |
H2w1 | 1.149 | 0.085 | 0.533 | 0.075* | |
H2w2 | 1.247 | 0.114 | 0.468 | 0.075* | |
H3w1 | 0.903 | −0.044 | 0.287 | 0.059* | |
H3w2 | 1.018 | −0.034 | 0.379 | 0.059* | |
H3 | 0.8426 | 0.4954 | 0.2553 | 0.028* | |
H5 | 1.1923 | 0.4892 | 0.1010 | 0.029* | |
H7 | 1.0559 | 0.2820 | 0.2282 | 0.029* | |
H9 | 0.4487 | 0.4478 | 0.3786 | 0.039* | |
H10 | 0.2515 | 0.5191 | 0.4230 | 0.043* | |
H12 | 0.1346 | 0.3150 | 0.5666 | 0.047* | |
H13 | 0.3378 | 0.2503 | 0.5211 | 0.044* | |
H14 | −0.0303 | 0.4335 | 0.5590 | 0.044* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cd1 | 0.0228 (1) | 0.0161 (1) | 0.0265 (1) | 0.0010 (1) | 0.0097 (1) | 0.0002 (1) |
S1 | 0.0238 (3) | 0.0225 (3) | 0.0237 (3) | −0.0003 (2) | 0.0055 (2) | −0.0031 (2) |
Na1 | 0.0518 (7) | 0.0256 (6) | 0.0488 (7) | 0.0062 (5) | 0.0158 (6) | 0.0031 (5) |
O1 | 0.052 (1) | 0.023 (1) | 0.062 (1) | −0.002 (1) | 0.032 (1) | 0.0100 (9) |
O2 | 0.029 (1) | 0.032 (1) | 0.044 (1) | 0.000 (1) | 0.016 (1) | 0.0083 (8) |
O3 | 0.034 (1) | 0.021 (1) | 0.048 (1) | 0.004 (1) | 0.016 (1) | 0.0045 (8) |
O4 | 0.044 (1) | 0.020 (1) | 0.056 (1) | −0.002 (1) | 0.026 (1) | 0.0064 (8) |
O5 | 0.037 (1) | 0.024 (1) | 0.031 (1) | −0.004 (1) | 0.008 (1) | −0.005 (1) |
O6 | 0.039 (1) | 0.051 (1) | 0.034 (1) | 0.015 (1) | −0.003 (1) | −0.005 (1) |
O7 | 0.039 (1) | 0.030 (1) | 0.039 (1) | −0.007 (1) | 0.021 (1) | −0.003 (1) |
O1w | 0.089 (2) | 0.058 (2) | 0.069 (2) | 0.012 (2) | 0.018 (2) | 0.017 (1) |
O2w | 0.045 (1) | 0.082 (2) | 0.064 (2) | −0.002 (1) | 0.022 (1) | 0.012 (1) |
O3w | 0.041 (1) | 0.034 (1) | 0.065 (2) | 0.008 (1) | −0.005 (1) | −0.011 (1) |
N1 | 0.026 (1) | 0.029 (1) | 0.031 (1) | 0.005 (1) | 0.007 (1) | −0.001 (1) |
C1 | 0.030 (1) | 0.022 (1) | 0.028 (1) | −0.006 (1) | 0.008 (1) | 0.001 (1) |
C2 | 0.026 (1) | 0.022 (1) | 0.024 (1) | −0.005 (1) | 0.006 (1) | 0.002 (1) |
C3 | 0.023 (1) | 0.020 (1) | 0.028 (1) | 0.000 (1) | 0.006 (1) | 0.001 (1) |
C4 | 0.025 (1) | 0.017 (1) | 0.027 (1) | −0.002 (1) | 0.004 (1) | 0.002 (1) |
C5 | 0.027 (1) | 0.021 (1) | 0.028 (1) | −0.004 (1) | 0.010 (1) | 0.002 (1) |
C6 | 0.023 (1) | 0.021 (1) | 0.024 (1) | −0.001 (1) | 0.005 (1) | 0.000 (1) |
C7 | 0.029 (1) | 0.017 (1) | 0.027 (1) | −0.003 (1) | 0.007 (1) | 0.002 (1) |
C8 | 0.028 (1) | 0.018 (1) | 0.027 (1) | −0.003 (1) | 0.004 (1) | 0.000 (1) |
C9 | 0.033 (1) | 0.028 (1) | 0.039 (2) | 0.005 (1) | 0.013 (1) | 0.000 (1) |
C10 | 0.039 (2) | 0.026 (1) | 0.043 (2) | 0.009 (1) | 0.009 (1) | −0.002 (1) |
C11 | 0.029 (1) | 0.039 (2) | 0.027 (1) | 0.010 (1) | 0.004 (1) | −0.008 (1) |
C12 | 0.040 (2) | 0.042 (2) | 0.041 (2) | 0.008 (1) | 0.021 (1) | 0.003 (1) |
C13 | 0.042 (2) | 0.032 (2) | 0.038 (2) | 0.011 (1) | 0.017 (1) | 0.003 (1) |
C14 | 0.032 (2) | 0.046 (2) | 0.034 (2) | 0.009 (1) | 0.010 (1) | −0.008 (1) |
Geometric parameters (Å, º) top
Cd1—O1 | 2.528 (2) | C3—C4 | 1.387 (3) |
Cd1—O2 | 2.306 (2) | C4—C5 | 1.390 (3) |
Cd1—O3i | 2.265 (2) | C4—C8 | 1.504 (3) |
Cd1—O4i | 2.564 (2) | C5—C6 | 1.388 (3) |
Cd1—O5ii | 2.342 (2) | C6—C7 | 1.383 (3) |
Cd1—O6iii | 2.402 (2) | C9—C10 | 1.369 (4) |
Cd1—N1 | 2.285 (2) | C10—C11 | 1.389 (4) |
S1—O6 | 1.441 (2) | C11—C12 | 1.387 (4) |
S1—O7 | 1.446 (2) | C11—C14 | 1.467 (4) |
S1—O5 | 1.464 (2) | C12—C13 | 1.371 (4) |
S1—C6 | 1.776 (2) | C14—C14iv | 1.316 (6) |
Na1—O1 | 2.291 (2) | O1w—H1w1 | 0.86 |
Na1—O3i | 2.686 (2) | O1w—H1w2 | 0.85 |
Na1—O7ii | 2.421 (2) | O2w—H2w1 | 0.85 |
Na1—O1w | 2.676 (3) | O2w—H2w2 | 0.85 |
Na1—O2w | 2.384 (3) | O3w—H3w1 | 0.86 |
Na1—O3w | 2.349 (2) | O3w—H3w2 | 0.85 |
O1—C1 | 1.244 (3) | C3—H3 | 0.93 |
O2—C1 | 1.260 (3) | C5—H5 | 0.93 |
O3—C8 | 1.255 (3) | C7—H7 | 0.93 |
O4—C8 | 1.246 (3) | C9—H9 | 0.93 |
N1—C13 | 1.333 (3) | C10—H10 | 0.93 |
N1—C9 | 1.342 (3) | C12—H12 | 0.93 |
C1—C2 | 1.497 (3) | C13—H13 | 0.93 |
C2—C7 | 1.385 (3) | C14—H14 | 0.93 |
C2—C3 | 1.387 (3) | | |
| | | |
O1—Cd1—O2 | 53.6 (1) | C13—N1—Cd1 | 120.0 (2) |
O1—Cd1—O3i | 75.0 (1) | C9—N1—Cd1 | 122.0 (2) |
O1—Cd1—O4i | 126.6 (1) | O1—C1—O2 | 122.0 (2) |
O1—Cd1—O5ii | 86.2 (1) | O1—C1—C2 | 119.2 (2) |
O1—Cd1—O6iii | 109.0 (1) | O2—C1—C2 | 118.8 (2) |
O1—Cd1—N1 | 143.3 (1) | C7—C2—C3 | 119.3 (2) |
O2—Cd1—O3i | 122.7 (1) | C7—C2—C1 | 120.2 (2) |
O2—Cd1—O4i | 170.1 (1) | C3—C2—C1 | 120.5 (2) |
O2—Cd1—O5ii | 99.9 (1) | C2—C3—C4 | 121.1 (2) |
O2—Cd1—O6iii | 83.7 (1) | C3—C4—C5 | 119.2 (2) |
O2—Cd1—N1 | 94.3 (1) | C3—C4—C8 | 119.1 (2) |
O3i—Cd1—O4i | 53.4 (1) | C5—C4—C8 | 121.6 (2) |
O3i—Cd1—O5ii | 100.2 (1) | C6—C5—C4 | 119.8 (2) |
O3i—Cd1—O6iii | 91.7 (1) | C7—C6—C5 | 120.6 (2) |
O3i—Cd1—N1 | 141.3 (1) | C7—C6—S1 | 119.1 (2) |
O4i—Cd1—O5ii | 90.0 (1) | C5—C6—S1 | 120.3 (2) |
O4i—Cd1—O6iii | 87.2 (1) | C6—C7—C2 | 120.1 (2) |
O4i—Cd1—N1 | 88.2 (1) | O4—C8—O3 | 121.8 (2) |
O5ii—Cd1—O6iii | 162.9 (1) | O4—C8—C4 | 120.1 (2) |
O5ii—Cd1—N1 | 82.2 (1) | O3—C8—C4 | 118.0 (2) |
O6iii—Cd1—N1 | 80.8 (1) | N1—C9—C10 | 122.9 (3) |
O6—S1—O7 | 113.5 (1) | C9—C10—C11 | 120.0 (3) |
O6—S1—O5 | 111.1 (1) | C12—C11—C10 | 116.9 (2) |
O7—S1—O5 | 113.2 (1) | C12—C11—C14 | 119.3 (3) |
O6—S1—C6 | 107.4 (1) | C10—C11—C14 | 123.7 (3) |
O7—S1—C6 | 105.8 (1) | C13—C12—C11 | 119.5 (3) |
O5—S1—C6 | 105.1 (1) | N1—C13—C12 | 123.7 (3) |
O1—Na1—O3i | 71.5 (1) | C14iv—C14—C11 | 125.6 (4) |
O1—Na1—O7ii | 93.3 (1) | Na1—O1w—H1w1 | 143 |
O1—Na1—O1w | 95.1 (1) | Na1—O1w—H1w2 | 93 |
O1—Na1—O2w | 113.3 (1) | H1w1—O1w—H1w2 | 108 |
O1—Na1—O3w | 163.1 (1) | Na1—O2w—H2w1 | 110 |
O3i—Na1—O7ii | 75.6 (1) | Na1—O2w—H2w2 | 134 |
O3i—Na1—O1w | 127.9 (1) | H2w1—O2w—H2w2 | 110 |
O3i—Na1—O2w | 155.3 (1) | Na1—O3w—H3w1 | 125 |
O3i—Na1—O3w | 95.9 (1) | Na1—O3w—H3w2 | 113 |
O7ii—Na1—O1w | 156.6 (1) | H3w1—O3w—H3w2 | 108 |
O7ii—Na1—O2w | 79.9 (1) | C2—C3—H3 | 119.5 |
O7ii—Na1—O3w | 94.5 (1) | C4—C3—H3 | 119.5 |
O1w—Na1—O2w | 76.6 (1) | C6—C5—H5 | 120.1 |
O1w—Na1—O3w | 83.6 (1) | C4—C5—H5 | 120.1 |
O2w—Na1—O3w | 82.9 (1) | C6—C7—H7 | 120.0 |
C1—O1—Na1 | 170.6 (2) | C2—C7—H7 | 120.0 |
C1—O1—Cd1 | 87.0 (2) | N1—C9—H9 | 118.6 |
Na1—O1—Cd1 | 102.4 (1) | C10—C9—H9 | 118.6 |
C1—O2—Cd1 | 96.9 (1) | C9—C10—H10 | 120.0 |
C8—O3—Cd1v | 99.3 (2) | C11—C10—H10 | 120.0 |
C8—O3—Na1v | 135.6 (2) | C13—C12—H12 | 120.3 |
Cd1v—O3—Na1v | 98.4 (1) | C11—C12—H12 | 120.3 |
C8—O4—Cd1v | 85.4 (2) | N1—C13—H13 | 118.2 |
S1—O5—Cd1vi | 128.2 (1) | C12—C13—H13 | 118.2 |
S1—O6—Cd1vii | 175.3 (1) | C14iv—C14—H14 | 117.2 |
S1—O7—Na1vi | 140.0 (1) | C11—C14—H14 | 117.2 |
C13—N1—C9 | 117.0 (2) | | |
| | | |
O3w—Na1—O1—Cd1 | 68.6 (4) | O1—C1—C2—C7 | 8.5 (4) |
O2w—Na1—O1—Cd1 | −128.9 (1) | O2—C1—C2—C7 | −169.5 (2) |
O7ii—Na1—O1—Cd1 | −48.5 (1) | O1—C1—C2—C3 | −174.6 (2) |
O1w—Na1—O1—Cd1 | 153.5 (1) | O2—C1—C2—C3 | 7.4 (4) |
O3i—Na1—O1—Cd1 | 25.2 (1) | C7—C2—C3—C4 | 0.6 (4) |
O3i—Cd1—O1—C1 | 149.2 (2) | C1—C2—C3—C4 | −176.3 (2) |
N1—Cd1—O1—C1 | −37.7 (2) | C2—C3—C4—C5 | 0.9 (4) |
O2—Cd1—O1—C1 | −4.0 (2) | C2—C3—C4—C8 | 179.9 (2) |
O5ii—Cd1—O1—C1 | −109.2 (2) | C3—C4—C5—C6 | −1.4 (4) |
O6iii—Cd1—O1—C1 | 62.6 (2) | C8—C4—C5—C6 | 179.7 (2) |
O4i—Cd1—O1—C1 | 163.6 (2) | C4—C5—C6—C7 | 0.3 (4) |
O3i—Cd1—O1—Na1 | −29.7 (1) | C4—C5—C6—S1 | 179.1 (2) |
N1—Cd1—O1—Na1 | 143.5 (1) | O6—S1—C6—C7 | −70.7 (2) |
O2—Cd1—O1—Na1 | 177.2 (1) | O7—S1—C6—C7 | 167.8 (2) |
O5ii—Cd1—O1—Na1 | 72.0 (1) | O5—S1—C6—C7 | 47.7 (2) |
O6iii—Cd1—O1—Na1 | −116.2 (1) | O6—S1—C6—C5 | 110.5 (2) |
O4i—Cd1—O1—Na1 | −15.2 (1) | O7—S1—C6—C5 | −11.0 (2) |
O3i—Cd1—O2—C1 | −27.3 (2) | O5—S1—C6—C5 | −131.1 (2) |
N1—Cd1—O2—C1 | 164.5 (2) | C5—C6—C7—C2 | 1.3 (4) |
O5ii—Cd1—O2—C1 | 81.7 (2) | S1—C6—C7—C2 | −177.5 (2) |
O6iii—Cd1—O2—C1 | −115.2 (2) | C3—C2—C7—C6 | −1.8 (4) |
O1—Cd1—O2—C1 | 4.0 (2) | C1—C2—C7—C6 | 175.2 (2) |
O6—S1—O5—Cd1vi | −154.2 (1) | Cd1v—O4—C8—O3 | −3.1 (2) |
O7—S1—O5—Cd1vi | −25.1 (2) | Cd1v—O4—C8—C4 | 178.0 (2) |
C6—S1—O5—Cd1vi | 89.9 (2) | Cd1v—O3—C8—O4 | 3.5 (3) |
O6—S1—O7—Na1vi | 104.1 (2) | Na1v—O3—C8—O4 | 115.7 (2) |
O5—S1—O7—Na1vi | −23.7 (2) | Cd1v—O3—C8—C4 | −177.6 (2) |
C6—S1—O7—Na1vi | −138.4 (2) | Na1v—O3—C8—C4 | −65.3 (3) |
O3i—Cd1—N1—C13 | 24.8 (3) | C3—C4—C8—O4 | 178.1 (2) |
O2—Cd1—N1—C13 | −171.2 (2) | C5—C4—C8—O4 | −2.9 (4) |
O5ii—Cd1—N1—C13 | −71.8 (2) | C3—C4—C8—O3 | −0.8 (3) |
O6iii—Cd1—N1—C13 | 105.9 (2) | C5—C4—C8—O3 | 178.1 (2) |
O1—Cd1—N1—C13 | −144.6 (2) | C13—N1—C9—C10 | −1.8 (4) |
O4i—Cd1—N1—C13 | 18.4 (2) | Cd1—N1—C9—C10 | 166.6 (2) |
O3i—Cd1—N1—C9 | −143.2 (2) | N1—C9—C10—C11 | −1.3 (4) |
O2—Cd1—N1—C9 | 20.8 (2) | C9—C10—C11—C12 | 3.5 (4) |
O5ii—Cd1—N1—C9 | 120.1 (2) | C9—C10—C11—C14 | −173.9 (3) |
O6iii—Cd1—N1—C9 | −62.2 (2) | C10—C11—C12—C13 | −2.9 (4) |
O1—Cd1—N1—C9 | 47.4 (3) | C14—C11—C12—C13 | 174.7 (3) |
O4i—Cd1—N1—C9 | −149.6 (2) | C9—N1—C13—C12 | 2.5 (4) |
Cd1—O1—C1—O2 | 6.9 (3) | Cd1—N1—C13—C12 | −166.1 (2) |
Cd1—O1—C1—C2 | −171.0 (2) | C11—C12—C13—N1 | −0.1 (5) |
Cd1—O2—C1—O1 | −7.7 (3) | C12—C11—C14—C14iv | −172.8 (4) |
Cd1—O2—C1—C2 | 170.3 (2) | C10—C11—C14—C14iv | 4.6 (5) |
O3i—Cd1—C1—O2 | 157.0 (2) | | |
Symmetry codes: (i) −x+3/2, y−1/2, −z+1/2; (ii) x−1/2, −y+1/2, z+1/2; (iii) x−1, y, z; (iv) −x, −y+1, −z+1; (v) −x+3/2, y+1/2, −z+1/2; (vi) x+1/2, −y+1/2, z−1/2; (vii) x+1, y, z. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1w—H1w1···O5 | 0.86 | 2.26 | 3.094 (3) | 164 |
O1w—H1w2···O4viii | 0.85 | 2.27 | 3.109 (4) | 170 |
O2w—H2w2···O4viii | 0.85 | 2.00 | 2.790 (3) | 156 |
O2w—H2w1···O3wix | 0.85 | 2.13 | 2.958 (3) | 164 |
O3w—H3w1···O2i | 0.86 | 1.95 | 2.782 (3) | 162 |
O3w—H3w2···O7viii | 0.85 | 2.10 | 2.887 (3) | 153 |
Symmetry codes: (i) −x+3/2, y−1/2, −z+1/2; (viii) −x+5/2, y−1/2, −z+1/2; (ix) −x+2, −y, −z+1. |