The title complex, [Cd(4-FBA)2(H2O)3]·3.5H2O (4-FBA− is the 4-formylbenzoate monoanion, C8H5O3), is a neutral mononuclear molecule consisting of a CdII atom, two 4-FBA− ligands and three coordinated water molecules, together with three and a half uncoordinated water molecules. One uncoordinated water O atom lies on a twofold rotation axis. The CdII atom displays a distorted pentagonal-bipyramidal geometry, defined by four carboxylate O atoms of two different 4-FBA− groups and three water molecules. A three-dimensional supramolecular network is formed by intermolecular hydrogen bonds.
Supporting information
CCDC reference: 629458
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (C-C) = 0.003 Å
- R factor = 0.023
- wR factor = 0.053
- Data-to-parameter ratio = 16.1
checkCIF/PLATON results
No syntax errors found
Alert level B
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Cd1 - O2 .. 10.81 su
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Cd1 - O3 .. 13.57 su
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Cd1 - O4 .. 12.03 su
Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for O2 - C8 .. 5.09 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cd1 - O5 .. 9.34 su
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O2
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 13
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2
H2 O
0 ALERT level A = In general: serious problem
3 ALERT level B = Potentially serious problem
5 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
6 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
2 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
Data collection: RAPID-AUTO (Rigaku Corporation, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); 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.
'Triaquacadmium(II)bis(4-formylbenzoateto-
κ2O,
O') tetrahydrate'
top
Crystal data top
[Cd(C8H5O3)2(H2O)3]·3.5H2O | F(000) = 2136 |
Mr = 527.75 | Dx = 1.631 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -C 2yc | Cell parameters from 16610 reflections |
a = 32.746 (7) Å | θ = 3.2–27.5° |
b = 5.9269 (12) Å | µ = 1.08 mm−1 |
c = 22.238 (4) Å | T = 295 K |
β = 95.10 (3)° | Prism, blue |
V = 4298.9 (15) Å3 | 0.36 × 0.25 × 0.18 mm |
Z = 8 | |
Data collection top
Rigaku RAXIS-RAPID diffractometer | 4937 independent reflections |
Radiation source: fine-focus sealed tube | 4119 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.023 |
Detector resolution: 10.000 pixels mm-1 | θmax = 27.5°, θmin = 3.2° |
ω scans | h = −42→41 |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | k = −7→7 |
Tmin = 0.698, Tmax = 0.830 | l = −28→28 |
19472 measured reflections | |
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)] = 0.023 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.053 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.07 | w = 1/[σ2(Fo2) + (0.0303P)2] where P = (Fo2 + 2Fc2)/3 |
4937 reflections | (Δ/σ)max = 0.001 |
306 parameters | Δρmax = 0.33 e Å−3 |
19 restraints | Δρmin = −0.24 e Å−3 |
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 | x | y | z | Uiso*/Ueq | |
Cd1 | 0.110988 (4) | 0.44881 (2) | 0.235210 (6) | 0.03260 (5) | |
O1 | 0.23248 (5) | 1.0848 (3) | −0.08084 (8) | 0.0709 (5) | |
O2 | 0.13311 (5) | 0.3813 (2) | 0.13457 (7) | 0.0537 (4) | |
O3 | 0.14046 (4) | 0.7184 (2) | 0.17484 (6) | 0.0423 (3) | |
O4 | 0.11098 (4) | 0.7494 (2) | 0.30690 (6) | 0.0469 (3) | |
O5 | 0.08002 (4) | 0.4361 (2) | 0.32812 (6) | 0.0470 (3) | |
O6 | 0.06078 (5) | 1.2110 (3) | 0.58146 (7) | 0.0706 (5) | |
O1W | 0.17152 (4) | 0.3371 (3) | 0.28578 (8) | 0.0597 (4) | |
O2W | 0.09275 (4) | 0.0788 (2) | 0.22323 (7) | 0.0434 (3) | |
O3W | 0.04814 (4) | 0.5571 (2) | 0.18776 (6) | 0.0414 (3) | |
O4W | 0.23391 (4) | 1.3521 (3) | −0.18247 (7) | 0.0586 (4) | |
O5W | 0.0000 | 0.8619 (4) | 0.2500 | 0.0596 (6) | |
O6W | −0.00610 (4) | 0.2249 (3) | 0.16675 (7) | 0.0554 (4) | |
O7W | 0.20222 (4) | 0.9604 (2) | 0.23439 (7) | 0.0513 (3) | |
C1 | 0.21795 (7) | 0.8988 (5) | −0.07704 (10) | 0.0573 (6) | |
C2 | 0.19893 (5) | 0.8164 (3) | −0.02356 (8) | 0.0407 (4) | |
C3 | 0.18145 (6) | 0.6034 (3) | −0.02366 (9) | 0.0456 (5) | |
C4 | 0.16349 (6) | 0.5284 (3) | 0.02659 (9) | 0.0418 (4) | |
C5 | 0.16280 (5) | 0.6647 (3) | 0.07694 (8) | 0.0346 (4) | |
C6 | 0.17958 (6) | 0.8808 (3) | 0.07608 (8) | 0.0408 (4) | |
C7 | 0.19813 (6) | 0.9537 (3) | 0.02654 (9) | 0.0418 (4) | |
C8 | 0.14411 (5) | 0.5814 (3) | 0.13189 (8) | 0.0371 (4) | |
C9 | 0.09102 (5) | 0.6341 (3) | 0.34126 (8) | 0.0355 (4) | |
C10 | 0.08052 (5) | 0.7354 (3) | 0.39975 (8) | 0.0344 (4) | |
C11 | 0.09511 (6) | 0.9474 (3) | 0.41651 (8) | 0.0426 (4) | |
C12 | 0.08609 (6) | 1.0402 (3) | 0.47050 (9) | 0.0454 (4) | |
C13 | 0.06229 (6) | 0.9240 (3) | 0.50822 (9) | 0.0439 (4) | |
C14 | 0.04789 (7) | 0.7114 (4) | 0.49149 (10) | 0.0567 (6) | |
C15 | 0.05669 (7) | 0.6184 (4) | 0.43743 (9) | 0.0503 (5) | |
C16 | 0.05193 (7) | 1.0232 (4) | 0.56542 (10) | 0.0599 (6) | |
H1 | 0.2188 | 0.8018 | −0.1098 | 0.069* | |
H4 | 0.1518 | 0.3854 | 0.0265 | 0.050* | |
H3 | 0.1818 | 0.5112 | −0.0574 | 0.055* | |
H6 | 0.1782 | 0.9758 | 0.1091 | 0.049* | |
H7 | 0.2102 | 1.0959 | 0.0267 | 0.050* | |
H11 | 0.1110 | 1.0274 | 0.3912 | 0.051* | |
H12 | 0.0961 | 1.1823 | 0.4816 | 0.054* | |
H14 | 0.0322 | 0.6310 | 0.5170 | 0.068* | |
H15 | 0.0466 | 0.4765 | 0.4262 | 0.060* | |
H16 | 0.0376 | 0.9344 | 0.5908 | 0.072* | |
H1W1 | 0.1821 (7) | 0.228 (3) | 0.2691 (12) | 0.090* | |
H1W2 | 0.1873 (7) | 0.449 (3) | 0.2894 (14) | 0.090* | |
H2W1 | 0.0959 (7) | −0.002 (3) | 0.2543 (6) | 0.065* | |
H2W2 | 0.1042 (7) | 0.020 (3) | 0.1946 (7) | 0.065* | |
H3W1 | 0.0316 (6) | 0.446 (3) | 0.1817 (10) | 0.062* | |
H3W2 | 0.0510 (6) | 0.619 (3) | 0.1541 (6) | 0.062* | |
H4W1 | 0.2370 (7) | 1.284 (4) | −0.1491 (7) | 0.088* | |
H4W2 | 0.2566 (5) | 1.402 (5) | −0.1919 (11) | 0.088* | |
H5W1 | 0.0166 (7) | 0.776 (4) | 0.2353 (13) | 0.089* | |
H6W1 | −0.0031 (7) | 0.119 (3) | 0.1922 (10) | 0.083* | |
H6W2 | −0.0296 (4) | 0.283 (4) | 0.1680 (11) | 0.083* | |
H7W1 | 0.1834 (6) | 0.901 (4) | 0.2118 (9) | 0.077* | |
H7W2 | 0.2126 (7) | 0.869 (4) | 0.2601 (9) | 0.077* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cd1 | 0.03751 (7) | 0.02776 (7) | 0.03362 (7) | −0.00001 (5) | 0.00928 (5) | 0.00178 (5) |
O1W | 0.0517 (8) | 0.0506 (9) | 0.0741 (11) | 0.0096 (7) | −0.0091 (8) | −0.0083 (8) |
O2W | 0.0582 (8) | 0.0282 (6) | 0.0455 (8) | −0.0001 (6) | 0.0143 (6) | 0.0032 (6) |
O3W | 0.0429 (7) | 0.0414 (7) | 0.0405 (7) | 0.0020 (6) | 0.0077 (5) | 0.0096 (6) |
O4W | 0.0520 (8) | 0.0678 (10) | 0.0554 (10) | −0.0087 (8) | 0.0014 (7) | 0.0184 (8) |
O5W | 0.0589 (13) | 0.0411 (11) | 0.0840 (17) | 0.000 | 0.0349 (12) | 0.000 |
O6W | 0.0469 (7) | 0.0522 (9) | 0.0684 (10) | 0.0043 (7) | 0.0114 (7) | 0.0098 (8) |
O7W | 0.0468 (8) | 0.0517 (8) | 0.0545 (9) | −0.0050 (7) | −0.0001 (6) | 0.0007 (7) |
O1 | 0.0831 (11) | 0.0799 (12) | 0.0519 (10) | −0.0178 (9) | 0.0185 (8) | 0.0200 (9) |
O2 | 0.0765 (10) | 0.0367 (7) | 0.0519 (9) | −0.0069 (7) | 0.0281 (7) | 0.0024 (6) |
O3 | 0.0478 (7) | 0.0482 (8) | 0.0329 (7) | −0.0061 (6) | 0.0139 (5) | −0.0037 (6) |
O4 | 0.0662 (8) | 0.0404 (7) | 0.0365 (7) | −0.0025 (6) | 0.0184 (6) | 0.0023 (6) |
O5 | 0.0584 (8) | 0.0399 (7) | 0.0450 (8) | −0.0085 (6) | 0.0176 (6) | −0.0094 (6) |
O6 | 0.0810 (11) | 0.0782 (12) | 0.0548 (10) | −0.0144 (9) | 0.0187 (8) | −0.0329 (9) |
C1 | 0.0594 (12) | 0.0790 (17) | 0.0350 (11) | −0.0081 (12) | 0.0128 (9) | 0.0029 (11) |
C2 | 0.0395 (9) | 0.0494 (11) | 0.0343 (10) | 0.0014 (9) | 0.0090 (7) | 0.0041 (8) |
C3 | 0.0550 (11) | 0.0495 (11) | 0.0341 (10) | −0.0027 (9) | 0.0142 (8) | −0.0094 (8) |
C4 | 0.0474 (10) | 0.0362 (9) | 0.0436 (10) | −0.0027 (8) | 0.0134 (8) | −0.0053 (8) |
C5 | 0.0342 (8) | 0.0375 (9) | 0.0331 (9) | 0.0026 (8) | 0.0087 (7) | 0.0007 (7) |
C6 | 0.0515 (10) | 0.0375 (9) | 0.0349 (10) | −0.0045 (8) | 0.0116 (8) | −0.0044 (8) |
C7 | 0.0475 (10) | 0.0385 (9) | 0.0405 (10) | −0.0049 (9) | 0.0103 (8) | 0.0031 (8) |
C8 | 0.0368 (8) | 0.0406 (10) | 0.0351 (9) | 0.0027 (8) | 0.0100 (7) | 0.0031 (8) |
C9 | 0.0384 (9) | 0.0383 (9) | 0.0301 (9) | 0.0032 (8) | 0.0048 (7) | 0.0004 (8) |
C10 | 0.0399 (9) | 0.0345 (9) | 0.0287 (9) | 0.0001 (7) | 0.0033 (7) | 0.0010 (7) |
C11 | 0.0526 (10) | 0.0404 (10) | 0.0362 (10) | −0.0096 (9) | 0.0108 (8) | −0.0002 (8) |
C12 | 0.0555 (11) | 0.0399 (10) | 0.0413 (10) | −0.0111 (9) | 0.0071 (9) | −0.0087 (9) |
C13 | 0.0487 (10) | 0.0498 (11) | 0.0337 (10) | −0.0055 (9) | 0.0064 (8) | −0.0084 (8) |
C14 | 0.0766 (14) | 0.0530 (13) | 0.0440 (12) | −0.0218 (11) | 0.0248 (10) | −0.0061 (10) |
C15 | 0.0699 (13) | 0.0408 (10) | 0.0425 (11) | −0.0170 (10) | 0.0184 (10) | −0.0071 (9) |
C16 | 0.0681 (14) | 0.0715 (15) | 0.0419 (12) | −0.0150 (12) | 0.0157 (10) | −0.0172 (11) |
Geometric parameters (Å, º) top
Cd1—O2W | 2.2821 (13) | O6—C16 | 1.196 (3) |
Cd1—O1W | 2.2882 (16) | C1—C2 | 1.474 (3) |
Cd1—O3W | 2.3183 (14) | C1—H1 | 0.9300 |
Cd1—O3 | 2.3488 (13) | C2—C7 | 1.382 (3) |
Cd1—O5 | 2.3823 (15) | C2—C3 | 1.386 (3) |
Cd1—O4 | 2.3906 (14) | C3—C4 | 1.382 (3) |
Cd1—O2 | 2.4458 (15) | C3—H3 | 0.9300 |
Cd1—C9 | 2.7332 (18) | C4—C5 | 1.383 (3) |
Cd1—C8 | 2.7416 (19) | C4—H4 | 0.9300 |
O1W—H1W1 | 0.84 (2) | C5—C6 | 1.394 (3) |
O1W—H1W2 | 0.84 (2) | C5—C8 | 1.498 (2) |
O2W—H2W1 | 0.841 (9) | C6—C7 | 1.374 (3) |
O2W—H2W2 | 0.841 (9) | C6—H6 | 0.9300 |
O3W—H3W1 | 0.856 (19) | C7—H7 | 0.9300 |
O3W—H3W2 | 0.846 (9) | C9—C10 | 1.500 (2) |
O4W—H4W1 | 0.845 (9) | C10—C15 | 1.381 (3) |
O4W—H4W2 | 0.85 (2) | C10—C11 | 1.383 (2) |
O5W—H5W1 | 0.834 (10) | C11—C12 | 1.376 (3) |
O6W—H6W1 | 0.85 (2) | C11—H11 | 0.9300 |
O6W—H6W2 | 0.847 (9) | C12—C13 | 1.379 (3) |
O7W—H7W1 | 0.84 (2) | C12—H12 | 0.9300 |
O7W—H7W2 | 0.84 (2) | C13—C14 | 1.384 (3) |
O1—C1 | 1.207 (3) | C13—C16 | 1.468 (3) |
O2—C8 | 1.243 (2) | C14—C15 | 1.376 (3) |
O3—C8 | 1.267 (2) | C14—H14 | 0.9300 |
O4—C9 | 1.252 (2) | C15—H15 | 0.9300 |
O5—C9 | 1.255 (2) | C16—H16 | 0.9300 |
| | | |
O2W—Cd1—O1W | 89.18 (6) | O1—C1—H1 | 118.1 |
O2W—Cd1—O3W | 90.03 (5) | C2—C1—H1 | 118.1 |
O1W—Cd1—O3W | 177.40 (6) | C7—C2—C3 | 120.02 (17) |
O2W—Cd1—O3 | 134.71 (5) | C7—C2—C1 | 119.66 (19) |
O1W—Cd1—O3 | 95.49 (6) | C3—C2—C1 | 120.31 (19) |
O3W—Cd1—O3 | 86.82 (5) | C4—C3—C2 | 119.80 (18) |
O2W—Cd1—O5 | 86.77 (5) | C4—C3—H3 | 120.1 |
O1W—Cd1—O5 | 88.94 (6) | C2—C3—H3 | 120.1 |
O3W—Cd1—O5 | 88.54 (5) | C3—C4—C5 | 120.39 (18) |
O3—Cd1—O5 | 138.19 (4) | C3—C4—H4 | 119.8 |
O2W—Cd1—O4 | 141.11 (5) | C5—C4—H4 | 119.8 |
O1W—Cd1—O4 | 86.51 (6) | C4—C5—C6 | 119.39 (17) |
O3W—Cd1—O4 | 92.55 (5) | C4—C5—C8 | 120.35 (16) |
O3—Cd1—O4 | 84.18 (5) | C6—C5—C8 | 120.26 (16) |
O5—Cd1—O4 | 54.55 (4) | C7—C6—C5 | 120.19 (17) |
O2W—Cd1—O2 | 80.31 (5) | C7—C6—H6 | 119.9 |
O1W—Cd1—O2 | 95.06 (6) | C5—C6—H6 | 119.9 |
O3W—Cd1—O2 | 87.25 (5) | C6—C7—C2 | 120.16 (18) |
O3—Cd1—O2 | 54.43 (5) | C6—C7—H7 | 119.9 |
O5—Cd1—O2 | 166.39 (5) | C2—C7—H7 | 119.9 |
O4—Cd1—O2 | 138.57 (5) | O2—C8—O3 | 121.88 (17) |
O2W—Cd1—C9 | 114.00 (5) | O2—C8—C5 | 119.66 (17) |
O1W—Cd1—C9 | 87.44 (6) | O3—C8—C5 | 118.45 (16) |
O3W—Cd1—C9 | 90.61 (5) | O2—C8—Cd1 | 63.14 (10) |
O3—Cd1—C9 | 111.20 (5) | O3—C8—Cd1 | 58.75 (9) |
O5—Cd1—C9 | 27.31 (5) | C5—C8—Cd1 | 177.16 (13) |
O4—Cd1—C9 | 27.24 (5) | O4—C9—O5 | 121.53 (17) |
O2—Cd1—C9 | 165.55 (5) | O4—C9—C10 | 118.92 (17) |
O2W—Cd1—C8 | 107.25 (5) | O5—C9—C10 | 119.55 (16) |
O1W—Cd1—C8 | 96.02 (6) | O4—C9—Cd1 | 60.95 (10) |
O3W—Cd1—C8 | 86.58 (5) | O5—C9—Cd1 | 60.58 (9) |
O3—Cd1—C8 | 27.47 (5) | C10—C9—Cd1 | 179.39 (12) |
O5—Cd1—C8 | 165.14 (5) | C15—C10—C11 | 119.52 (17) |
O4—Cd1—C8 | 111.64 (5) | C15—C10—C9 | 120.70 (17) |
O2—Cd1—C8 | 26.96 (5) | C11—C10—C9 | 119.78 (16) |
C9—Cd1—C8 | 138.65 (6) | C12—C11—C10 | 120.13 (18) |
Cd1—O1W—H1W1 | 112.3 (19) | C12—C11—H11 | 119.9 |
Cd1—O1W—H1W2 | 109 (2) | C10—C11—H11 | 119.9 |
H1W1—O1W—H1W2 | 112.3 (16) | C11—C12—C13 | 120.53 (18) |
Cd1—O2W—H2W1 | 116.3 (16) | C11—C12—H12 | 119.7 |
Cd1—O2W—H2W2 | 110.9 (16) | C13—C12—H12 | 119.7 |
H2W1—O2W—H2W2 | 110.7 (15) | C12—C13—C14 | 119.24 (18) |
Cd1—O3W—H3W1 | 112.5 (15) | C12—C13—C16 | 120.89 (19) |
Cd1—O3W—H3W2 | 111.0 (15) | C14—C13—C16 | 119.9 (2) |
H3W1—O3W—H3W2 | 108.3 (14) | C15—C14—C13 | 120.4 (2) |
H4W1—O4W—H4W2 | 110.4 (15) | C15—C14—H14 | 119.8 |
H6W1—O6W—H6W2 | 109.5 (15) | C13—C14—H14 | 119.8 |
H7W1—O7W—H7W2 | 111.7 (16) | C14—C15—C10 | 120.14 (19) |
C8—O2—Cd1 | 89.90 (11) | C14—C15—H15 | 119.9 |
C8—O3—Cd1 | 93.78 (11) | C10—C15—H15 | 119.9 |
C9—O4—Cd1 | 91.81 (11) | O6—C16—C13 | 124.2 (2) |
C9—O5—Cd1 | 92.11 (11) | O6—C16—H16 | 117.9 |
O1—C1—C2 | 123.8 (2) | C13—C16—H16 | 117.9 |
| | | |
O2W—Cd1—O2—C8 | 178.38 (12) | O2W—Cd1—C8—O2 | −1.68 (12) |
O1W—Cd1—O2—C8 | −93.33 (12) | O1W—Cd1—C8—O2 | 89.34 (12) |
O3W—Cd1—O2—C8 | 87.88 (11) | O3W—Cd1—C8—O2 | −90.64 (11) |
O3—Cd1—O2—C8 | −0.19 (10) | O3—Cd1—C8—O2 | 179.67 (18) |
O5—Cd1—O2—C8 | 159.98 (18) | O5—Cd1—C8—O2 | −161.70 (17) |
O4—Cd1—O2—C8 | −2.86 (15) | O4—Cd1—C8—O2 | 177.96 (11) |
C9—Cd1—O2—C8 | 6.1 (3) | C9—Cd1—C8—O2 | −177.69 (10) |
O2W—Cd1—O3—C8 | −1.81 (13) | O2W—Cd1—C8—O3 | 178.65 (10) |
O1W—Cd1—O3—C8 | 92.49 (11) | O1W—Cd1—C8—O3 | −90.33 (11) |
O3W—Cd1—O3—C8 | −88.70 (11) | O3W—Cd1—C8—O3 | 89.69 (10) |
O5—Cd1—O3—C8 | −172.94 (10) | O5—Cd1—C8—O3 | 18.6 (2) |
O4—Cd1—O3—C8 | 178.41 (10) | O4—Cd1—C8—O3 | −1.70 (11) |
O2—Cd1—O3—C8 | 0.18 (10) | O2—Cd1—C8—O3 | −179.67 (18) |
C9—Cd1—O3—C8 | −178.13 (10) | C9—Cd1—C8—O3 | 2.64 (14) |
O2W—Cd1—O4—C9 | −6.83 (15) | Cd1—O4—C9—O5 | 0.00 (18) |
O1W—Cd1—O4—C9 | −91.19 (11) | Cd1—O4—C9—C10 | 179.32 (13) |
O3W—Cd1—O4—C9 | 86.38 (11) | Cd1—O5—C9—O4 | 0.00 (18) |
O3—Cd1—O4—C9 | 172.93 (11) | Cd1—O5—C9—C10 | −179.32 (14) |
O5—Cd1—O4—C9 | 0.00 (10) | O2W—Cd1—C9—O4 | 175.31 (10) |
O2—Cd1—O4—C9 | 175.11 (10) | O1W—Cd1—C9—O4 | 87.35 (11) |
C8—Cd1—O4—C9 | 173.72 (10) | O3W—Cd1—C9—O4 | −94.38 (11) |
O2W—Cd1—O5—C9 | 175.71 (11) | O3—Cd1—C9—O4 | −7.55 (11) |
O1W—Cd1—O5—C9 | 86.47 (11) | O5—Cd1—C9—O4 | 180.00 (17) |
O3W—Cd1—O5—C9 | −94.18 (11) | O2—Cd1—C9—O4 | −13.1 (3) |
O3—Cd1—O5—C9 | −10.59 (14) | C8—Cd1—C9—O4 | −8.86 (14) |
O4—Cd1—O5—C9 | 0.00 (10) | O2W—Cd1—C9—O5 | −4.69 (12) |
O2—Cd1—O5—C9 | −166.13 (19) | O1W—Cd1—C9—O5 | −92.65 (11) |
C8—Cd1—O5—C9 | −23.4 (2) | O3W—Cd1—C9—O5 | 85.62 (11) |
O1—C1—C2—C7 | −1.7 (3) | O3—Cd1—C9—O5 | 172.45 (10) |
O1—C1—C2—C3 | 177.4 (2) | O4—Cd1—C9—O5 | 180.00 (17) |
C7—C2—C3—C4 | −0.4 (3) | O2—Cd1—C9—O5 | 166.94 (18) |
C1—C2—C3—C4 | −179.59 (18) | C8—Cd1—C9—O5 | 171.14 (10) |
C2—C3—C4—C5 | 0.1 (3) | O4—C9—C10—C15 | 176.54 (18) |
C3—C4—C5—C6 | 1.5 (3) | O5—C9—C10—C15 | −4.1 (3) |
C3—C4—C5—C8 | −178.70 (17) | O4—C9—C10—C11 | −4.0 (3) |
C4—C5—C6—C7 | −2.7 (3) | O5—C9—C10—C11 | 175.31 (16) |
C8—C5—C6—C7 | 177.49 (16) | C15—C10—C11—C12 | 0.3 (3) |
C5—C6—C7—C2 | 2.3 (3) | C9—C10—C11—C12 | −179.09 (17) |
C3—C2—C7—C6 | −0.8 (3) | C10—C11—C12—C13 | −0.4 (3) |
C1—C2—C7—C6 | 178.39 (17) | C11—C12—C13—C14 | 0.7 (3) |
Cd1—O2—C8—O3 | 0.33 (18) | C11—C12—C13—C16 | −179.0 (2) |
Cd1—O2—C8—C5 | 179.46 (14) | C12—C13—C14—C15 | −1.0 (3) |
Cd1—O3—C8—O2 | −0.35 (19) | C16—C13—C14—C15 | 178.7 (2) |
Cd1—O3—C8—C5 | −179.49 (13) | C13—C14—C15—C10 | 0.9 (3) |
C4—C5—C8—O2 | 7.6 (3) | C11—C10—C15—C14 | −0.6 (3) |
C6—C5—C8—O2 | −172.56 (17) | C9—C10—C15—C14 | 178.81 (19) |
C4—C5—C8—O3 | −173.24 (16) | C12—C13—C16—O6 | 4.7 (4) |
C6—C5—C8—O3 | 6.6 (3) | C14—C13—C16—O6 | −174.9 (2) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1W1···O7Wi | 0.84 (2) | 1.91 (1) | 2.740 (2) | 174 (3) |
O1W—H1W2···O4Wii | 0.84 (2) | 1.99 (1) | 2.794 (2) | 162 (3) |
O2W—H2W1···O4i | 0.84 (1) | 1.92 (1) | 2.7265 (19) | 161 (2) |
O2W—H2W2···O3i | 0.84 (1) | 2.21 (2) | 2.9086 (19) | 140 (2) |
O3W—H3W1···O6W | 0.86 (2) | 1.81 (1) | 2.665 (2) | 176 (2) |
O3W—H3W2···O6iii | 0.85 (1) | 1.95 (1) | 2.797 (2) | 174 (2) |
O4W—H4W1···O1 | 0.85 (2) | 1.94 (1) | 2.764 (2) | 166 (2) |
O4W—H4W2···O7Wiv | 0.84 (2) | 1.90 (1) | 2.715 (2) | 163 (2) |
O5W—H5W1···O3W | 0.83 (1) | 2.02 (3) | 2.837 (2) | 169 (3) |
O6W—H6W1···O5Wi | 0.85 (2) | 1.99 (1) | 2.834 (2) | 176 (3) |
O6W—H6W2···O5v | 0.85 (1) | 1.89 (1) | 2.736 (2) | 175 (3) |
O7W—H7W1···O3 | 0.84 (2) | 1.90 (1) | 2.7250 (19) | 167 (2) |
O7W—H7W2···O4Wii | 0.84 (2) | 1.92 (1) | 2.754 (2) | 177 (2) |
Symmetry codes: (i) x, y−1, z; (ii) x, −y+2, z+1/2; (iii) x, −y+2, z−1/2; (iv) −x+1/2, −y+5/2, −z; (v) −x, y, −z+1/2. |