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metal-organic compounds
The title complex, [Cr(H2O)6][Na(C10H8O6)2(H2O)3]·5H2O (C10H8O6 = benzene-1,3-dioxyacetate), consists of [Na(C10H8O6)2(H2O)3]3− trianions, [Cr(H2O)6]3+ trications and five uncoordinated water molecules. The Cr cation has six-coordinate slightly distorted octahedral geometry, whereas the Na-ion coordination is distorted trigonal prismatic. The cations, anions and water molecules are linked by O—HO intermolecular hydrogen bonds into a three-dimensional network.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804009067/lh6201sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804009067/lh6201Isup2.hkl |
CCDC reference: 223003
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.003 Å
- R factor = 0.041
- wR factor = 0.107
- Data-to-parameter ratio = 14.2
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.04 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.02 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 18 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C20 H22 Na O15 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 6 H2 O
0 ALERT level A = In general: serious problem 0 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 2 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 3 ALERT type 4 Improvement, methodology, query or suggestion
Computing details top
Data collection: RAPID-AUTO (Rigaku, 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.
Triaquabis(benzene-1,3-dioxyacetato)sodium(I) hexaaquachromium(III) pentahydrate top
Crystal data top
[Na(C10H8O6)2(H2O)3][Cr(H2O)6]·5H2O | Z = 2 |
Mr = 775.54 | F(000) = 814 |
Triclinic, P1 | Dx = 1.563 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 9.334 (2) Å | Cell parameters from 7094 reflections |
b = 11.780 (2) Å | θ = 3.0–27.4° |
c = 16.303 (3) Å | µ = 0.46 mm−1 |
α = 103.54 (3)° | T = 293 K |
β = 104.82 (3)° | Rhombus, purple |
γ = 97.78 (3)° | 0.32 × 0.23 × 0.18 mm |
V = 1648.1 (7) Å3 |
Data collection top
Rigaku R-AXIS RAPID diffractometer | 7345 independent reflections |
Radiation source: fine-focus sealed tube | 5533 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.027 |
Detector resolution: 10 pixels mm-1 | θmax = 27.5°, θmin = 3.0° |
ω scan | h = −12→12 |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | k = −15→15 |
Tmin = 0.866, Tmax = 0.922 | l = −21→19 |
15466 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)] = 0.041 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.107 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.01 | w = 1/[σ2(Fo2) + (0.0568P)2 + 0.6104P] where P = (Fo2 + 2Fc2)/3 |
7345 reflections | (Δ/σ)max = 0.001 |
517 parameters | Δρmax = 0.38 e Å−3 |
42 restraints | Δρmin = −0.36 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
Cr1 | 0.38100 (4) | 0.11235 (3) | 0.24507 (2) | 0.01856 (9) | |
Na1 | −0.2140 (1) | 0.82253 (9) | 0.24471 (8) | 0.0493 (3) | |
O1W | 0.4221 (2) | 0.1428 (1) | 0.37358 (9) | 0.0263 (3) | |
O2W | 0.1645 (2) | 0.1174 (1) | 0.2343 (1) | 0.0260 (3) | |
O3W | 0.3399 (2) | 0.0785 (1) | 0.11657 (9) | 0.0281 (3) | |
O4W | 0.4154 (2) | 0.2830 (1) | 0.2536 (1) | 0.0277 (3) | |
O5W | 0.3414 (2) | −0.0600 (1) | 0.2335 (1) | 0.0269 (3) | |
O6W | 0.5964 (2) | 0.1139 (1) | 0.2569 (1) | 0.0272 (3) | |
O7W | −0.3749 (2) | 0.6470 (2) | 0.2411 (1) | 0.0444 (4) | |
O8W | −0.1073 (2) | 0.9425 (2) | 0.1585 (1) | 0.0472 (5) | |
O9W | −0.0019 (2) | 0.7269 (2) | 0.2358 (1) | 0.0487 (5) | |
O10W | −0.0160 (2) | 0.4699 (2) | 0.2442 (1) | 0.0476 (5) | |
O11W | 0.6653 (2) | 0.4167 (2) | 0.2408 (2) | 0.0519 (5) | |
O12W | 0.7343 (2) | 0.1299 (2) | 0.1334 (1) | 0.0420 (4) | |
O13W | 0.3071 (2) | −0.1614 (2) | 0.3601 (1) | 0.0391 (4) | |
O14W | 0.5338 (2) | 0.3452 (2) | 0.6320 (1) | 0.0436 (4) | |
O1 | −0.2883 (2) | 0.9724 (1) | 0.3414 (1) | 0.0336 (4) | |
O2 | −0.3548 (2) | 1.0685 (2) | 0.4571 (1) | 0.0361 (4) | |
O3 | −0.1366 (2) | 0.8472 (1) | 0.4371 (1) | 0.0334 (4) | |
O4 | 0.1742 (2) | 0.5699 (1) | 0.4453 (1) | 0.0326 (4) | |
O5 | 0.2971 (2) | 0.4226 (1) | 0.3507 (1) | 0.0340 (4) | |
O6 | 0.3884 (2) | 0.3475 (1) | 0.4617 (1) | 0.0316 (4) | |
O7 | −0.5900 (2) | 0.8918 (1) | 0.0372 (1) | 0.0362 (4) | |
O8 | −0.4883 (2) | 0.8279 (2) | 0.1524 (1) | 0.0362 (4) | |
O9 | −0.3775 (2) | 0.6687 (1) | 0.0553 (1) | 0.0293 (3) | |
O10 | −0.1288 (2) | 0.3509 (1) | 0.0408 (1) | 0.0304 (4) | |
O11 | 0.10743 (2) | 0.1420 (1) | 0.0236 (1) | 0.0339 (4) | |
O12 | 0.0334 (2) | 0.2368 (1) | 0.1371 (1) | 0.0327 (4) | |
C1 | −0.2894 (2) | 0.9945 (2) | 0.4204 (1) | 0.0257 (4) | |
C2 | −0.2071 (3) | 0.9308 (2) | 0.4816 (1) | 0.0289 (5) | |
C3 | −0.0535 (2) | 0.7881 (2) | 0.4893 (1) | 0.0250 (4) | |
C4 | 0.0179 (3) | 0.7079 (2) | 0.4460 (1) | 0.0269 (5) | |
C5 | 0.1069 (2) | 0.6466 (2) | 0.4934 (1) | 0.0240 (4) | |
C6 | 0.1241 (3) | 0.6628 (2) | 0.5831 (1) | 0.0282 (5) | |
C7 | 0.0493 (3) | 0.7418 (2) | 0.6240 (1) | 0.0301 (5) | |
C8 | −0.0393 (2) | 0.8051 (2) | 0.5785 (1) | 0.0265 (4) | |
C9 | 0.2574 (2) | 0.4997 (2) | 0.4912 (1) | 0.0252 (4) | |
C10 | 0.3177 (2) | 0.4169 (2) | 0.4287 (1) | 0.0252 (4) | |
C11 | −0.5150 (2) | 0.8267 (2) | 0.0732 (1) | 0.0236 (4) | |
C12 | −0.4548 (2) | 0.7435 (2) | 0.0114 (1) | 0.0240 (4) | |
C13 | −0.3220 (2) | 0.5869 (2) | 0.0033 (1) | 0.0221 (4) | |
C14 | −0.2535 (2) | 0.5089 (2) | 0.0438 (1) | 0.0237 (4) | |
C15 | −0.1933 (2) | 0.4246 (2) | −0.0042 (1) | 0.0229 (4) | |
C16 | −0.1996 (3) | 0.4178 (2) | −0.0917 (1) | 0.0275 (5) | |
C17 | −0.2674 (3) | 0.4972 (2) | −0.1300 (1) | 0.0286 (5) | |
C18 | −0.3295 (2) | 0.5816 (2) | −0.0845 (1) | 0.0263 (4) | |
C19 | −0.0547 (2) | 0.2707 (2) | −0.0048 (1) | 0.0258 (4) | |
C20 | 0.0352 (2) | 0.2123 (2) | 0.0575 (1) | 0.0253 (4) | |
H1W1 | 0.414 (3) | 0.211 (1) | 0.402 (2) | 0.039* | |
H1W2 | 0.501 (2) | 0.123 (2) | 0.400 (1) | 0.039* | |
H2W1 | 0.104 (2) | 0.052 (1) | 0.221 (2) | 0.039* | |
H2W2 | 0.125 (3) | 0.161 (2) | 0.204 (2) | 0.039* | |
H3W1 | 0.260 (2) | 0.094 (2) | 0.087 (1) | 0.042* | |
H3W2 | 0.359 (3) | 0.015 (2) | 0.089 (1) | 0.042* | |
H4W1 | 0.378 (2) | 0.331 (2) | 0.286 (2) | 0.042* | |
H4W2 | 0.499 (2) | 0.317 (2) | 0.252 (2) | 0.042* | |
H5W1 | 0.342 (3) | −0.076 (2) | 0.281 (1) | 0.040* | |
H5W2 | 0.394 (3) | −0.101 (2) | 0.208 (1) | 0.040* | |
H6W1 | 0.639 (3) | 0.071 (2) | 0.287 (1) | 0.041* | |
H6W2 | 0.635 (3) | 0.118 (2) | 0.216 (1) | 0.041* | |
H7W1 | −0.419 (3) | 0.661 (3) | 0.282 (1) | 0.067* | |
H7W2 | −0.439 (3) | 0.645 (3) | 0.192 (1) | 0.067* | |
H8W1 | −0.086 (4) | 0.908 (3) | 0.113 (1) | 0.071* | |
H8W2 | −0.159 (4) | 0.994 (2) | 0.149 (2) | 0.071* | |
H9W1 | −0.011 (3) | 0.653 (1) | 0.231 (2) | 0.073* | |
H9W2 | 0.087 (2) | 0.763 (2) | 0.269 (2) | 0.073* | |
H2A | −0.1309 | 0.9887 | 0.5311 | 0.035* | |
H2B | −0.2782 | 0.8897 | 0.5045 | 0.035* | |
H4 | 0.0058 | 0.6957 | 0.3859 | 0.032* | |
H6 | 0.1845 | 0.6215 | 0.6148 | 0.034* | |
H7 | 0.0592 | 0.7524 | 0.6837 | 0.036* | |
H8 | −0.0884 | 0.8580 | 0.6069 | 0.032* | |
H9A | 0.1924 | 0.4534 | 0.5147 | 0.030* | |
H9B | 0.3409 | 0.5512 | 0.5402 | 0.030* | |
H12A | −0.5380 | 0.6949 | −0.0391 | 0.029* | |
H12B | −0.3860 | 0.7897 | −0.0101 | 0.029* | |
H14 | −0.2479 | 0.5130 | 0.1022 | 0.028* | |
H16 | −0.1589 | 0.3611 | −0.1234 | 0.033* | |
H17 | −0.2715 | 0.4939 | −0.1881 | 0.034* | |
H18 | −0.3756 | 0.6340 | −0.1116 | 0.032* | |
H19A | 0.0123 | 0.3140 | −0.0290 | 0.031* | |
H19B | −0.1294 | 0.2102 | −0.0534 | 0.031* | |
H20A | 0.052 (3) | 0.468 (3) | 0.290 (1) | 0.071* | |
H20B | −0.015 (4) | 0.414 (2) | 0.200 (1) | 0.071* | |
H21A | 0.757 (2) | 0.414 (3) | 0.245 (2) | 0.078* | |
H21B | 0.652 (3) | 0.487 (1) | 0.244 (2) | 0.078* | |
H22A | 0.811 (2) | 0.183 (2) | 0.143 (2) | 0.063* | |
H22B | 0.675 (3) | 0.119 (3) | 0.082 (1) | 0.063* | |
H23A | 0.321 (3) | −0.123 (2) | 0.4140 (9) | 0.059* | |
H23B | 0.362 (3) | −0.214 (2) | 0.360 (2) | 0.059* | |
H24A | 0.478 (3) | 0.337 (3) | 0.580 (1) | 0.065* | |
H24B | 0.602 (3) | 0.408 (2) | 0.648 (2) | 0.065* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Cr1 | 0.0218 (2) | 0.0191 (2) | 0.0192 (2) | 0.0100 (1) | 0.0081 (1) | 0.0081 (1) |
Na1 | 0.0538 (7) | 0.0384 (6) | 0.0693 (8) | 0.0184 (5) | 0.0320 (6) | 0.0207 (5) |
O1W | 0.0326 (9) | 0.0287 (8) | 0.0217 (8) | 0.0176 (7) | 0.0082 (6) | 0.0084 (6) |
O2W | 0.0249 (8) | 0.0285 (8) | 0.0303 (8) | 0.0115 (6) | 0.0097 (6) | 0.0137 (7) |
O3W | 0.0379 (9) | 0.0300 (8) | 0.0209 (7) | 0.0204 (7) | 0.0088 (6) | 0.0083 (6) |
O4W | 0.0364 (9) | 0.0216 (7) | 0.0324 (8) | 0.0125 (6) | 0.0170 (7) | 0.0103 (6) |
O5W | 0.0373 (9) | 0.0218 (7) | 0.0283 (8) | 0.0127 (6) | 0.0155 (7) | 0.0096 (6) |
O6W | 0.0255 (8) | 0.0359 (8) | 0.0295 (8) | 0.0153 (7) | 0.0121 (6) | 0.0173 (7) |
O7W | 0.052 (1) | 0.043 (1) | 0.041 (1) | 0.0107 (9) | 0.0123 (9) | 0.0173 (9) |
O8W | 0.052 (1) | 0.040 (1) | 0.049 (1) | 0.0100 (9) | 0.0155 (9) | 0.0099 (9) |
O9W | 0.052 (1) | 0.053 (1) | 0.046 (1) | 0.016 (1) | 0.0172 (9) | 0.015 (1) |
O10W | 0.049 (1) | 0.058 (1) | 0.038 (1) | 0.023 (1) | 0.0115 (9) | 0.0111 (9) |
O11W | 0.042 (1) | 0.049 (1) | 0.081 (2) | 0.0156 (9) | 0.024 (1) | 0.038 (1) |
O12W | 0.034 (1) | 0.067 (1) | 0.0318 (9) | 0.0117 (9) | 0.0127 (8) | 0.0238 (9) |
O13W | 0.056 (1) | 0.039 (1) | 0.0306 (9) | 0.0182 (8) | 0.0164 (8) | 0.0154 (8) |
O14W | 0.057 (1) | 0.037 (1) | 0.037 (1) | 0.0092 (9) | 0.0115 (9) | 0.0147 (8) |
O1 | 0.046 (1) | 0.0345 (8) | 0.0271 (8) | 0.0211 (7) | 0.0111 (7) | 0.0131 (7) |
O2 | 0.045 (1) | 0.0399 (9) | 0.0304 (9) | 0.0292 (8) | 0.0108 (7) | 0.0118 (7) |
O3 | 0.047 (1) | 0.0378 (9) | 0.0277 (8) | 0.0300 (8) | 0.0150 (7) | 0.0155 (7) |
O4 | 0.044 (1) | 0.0362 (9) | 0.0302 (8) | 0.0282 (8) | 0.0179 (7) | 0.0151 (7) |
O5 | 0.046 (1) | 0.0333 (9) | 0.0302 (8) | 0.0209 (8) | 0.0168 (7) | 0.0103 (7) |
O6 | 0.0356 (9) | 0.0298 (8) | 0.0318 (8) | 0.0200 (7) | 0.0082 (7) | 0.0076 (7) |
O7 | 0.051 (1) | 0.0357 (9) | 0.0261 (8) | 0.0286 (8) | 0.0097 (7) | 0.0082 (7) |
O8 | 0.052 (1) | 0.0387 (9) | 0.0275 (8) | 0.0268 (8) | 0.0170 (8) | 0.0116 (7) |
O9 | 0.0423 (9) | 0.0306 (8) | 0.0250 (8) | 0.0245 (7) | 0.0142 (7) | 0.0122 (6) |
O10 | 0.0410 (9) | 0.0319 (8) | 0.0304 (8) | 0.0241 (7) | 0.0162 (7) | 0.0158 (7) |
O11 | 0.0378 (9) | 0.0328 (8) | 0.0361 (9) | 0.0227 (7) | 0.0096 (7) | 0.0118 (7) |
O12 | 0.0346 (9) | 0.0392 (9) | 0.0344 (9) | 0.0197 (7) | 0.0135 (7) | 0.0188 (7) |
C1 | 0.027 (1) | 0.025 (1) | 0.027 (1) | 0.0108 (9) | 0.0059 (9) | 0.0099 (9) |
C2 | 0.037 (1) | 0.031 (1) | 0.028 (1) | 0.021 (1) | 0.0135 (9) | 0.0130 (9) |
C3 | 0.028 (1) | 0.024 (1) | 0.027 (1) | 0.0115 (9) | 0.0083 (9) | 0.0104 (8) |
C4 | 0.035 (1) | 0.030 (1) | 0.024 (1) | 0.0160 (9) | 0.0131 (9) | 0.0136 (9) |
C5 | 0.026 (1) | 0.022 (1) | 0.029 (1) | 0.0101 (8) | 0.0129 (9) | 0.0093 (8) |
C6 | 0.030 (1) | 0.032 (1) | 0.026 (1) | 0.0172 (9) | 0.0049 (9) | 0.0107 (9) |
C7 | 0.038 (1) | 0.034 (1) | 0.020 (1) | 0.016 (1) | 0.0077 (9) | 0.0076 (9) |
C8 | 0.029 (1) | 0.028 (1) | 0.026 (1) | 0.0139 (9) | 0.0103 (9) | 0.0067 (9) |
C9 | 0.027 (1) | 0.027 (1) | 0.027 (1) | 0.0134 (9) | 0.0087 (9) | 0.0101 (9) |
C10 | 0.023 (1) | 0.021 (1) | 0.031 (1) | 0.0066 (8) | 0.0074 (9) | 0.0051 (8) |
C11 | 0.024 (1) | 0.021 (1) | 0.026 (1) | 0.0088 (8) | 0.0073 (8) | 0.0050 (8) |
C12 | 0.029 (1) | 0.026 (1) | 0.024 (1) | 0.0153 (9) | 0.0102 (8) | 0.0112 (8) |
C13 | 0.022 (1) | 0.023 (1) | 0.023 (1) | 0.0098 (8) | 0.0086 (8) | 0.0062 (8) |
C14 | 0.027 (1) | 0.027 (1) | 0.022 (1) | 0.0107 (8) | 0.0093 (8) | 0.0099 (8) |
C15 | 0.023 (1) | 0.023 (1) | 0.026 (1) | 0.0109 (8) | 0.0059 (8) | 0.0109 (8) |
C16 | 0.034 (1) | 0.029 (1) | 0.024 (1) | 0.0176 (9) | 0.0104 (9) | 0.0075 (9) |
C17 | 0.034 (1) | 0.035 (1) | 0.020 (1) | 0.015 (1) | 0.0095 (9) | 0.0092 (9) |
C18 | 0.030 (1) | 0.028 (1) | 0.025 (1) | 0.0137 (9) | 0.0063 (9) | 0.0116 (9) |
C19 | 0.028 (1) | 0.027 (1) | 0.028 (1) | 0.0161 (9) | 0.0102 (9) | 0.0095 (9) |
C20 | 0.022 (1) | 0.023 (1) | 0.033 (1) | 0.0077 (8) | 0.0066 (9) | 0.0101 (9) |
Geometric parameters (Å, º) top
Cr1—O1W | 1.966 (2) | O4—C5 | 1.378 (2) |
Cr1—O2W | 1.994 (2) | O4—C9 | 1.419 (2) |
Cr1—O3W | 1.962 (2) | O5—C10 | 1.256 (3) |
Cr1—O4W | 1.959 (2) | O6—C10 | 1.251 (3) |
Cr1—O5W | 1.969 (2) | O7—C11 | 1.253 (3) |
Cr1—O6W | 1.967 (2) | O8—C11 | 1.247 (3) |
Na1—O1 | 2.381 (2) | O9—C12 | 1.419 (2) |
Na1—O3 | 2.966 (2) | O9—C13 | 1.376 (2) |
Na1—O8 | 2.635 (2) | O10—C15 | 1.366 (2) |
Na1—O7W | 2.365 (2) | O10—C19 | 1.426 (2) |
Na1—O8W | 2.495 (2) | O11—C20 | 1.254 (3) |
Na1—O9W | 2.426 (2) | O12—C20 | 1.267 (3) |
Na1—H7W2 | 2.56 (3) | C1—C2 | 1.503 (3) |
O1W—H1W1 | 0.85 (2) | C2—H2A | 0.9700 |
O1W—H1W2 | 0.85 (2) | C2—H2B | 0.9700 |
O2W—H2W1 | 0.84 (2) | C3—C4 | 1.391 (3) |
O2W—H2W2 | 0.86 (2) | C3—C8 | 1.390 (3) |
O3W—H3W1 | 0.85 (2) | C4—C5 | 1.381 (3) |
O3W—H3W2 | 0.84 (2) | C4—H4 | 0.9300 |
O4W—H4W1 | 0.85 (2) | C5—C6 | 1.393 (3) |
O4W—H4W2 | 0.84 (2) | C6—C7 | 1.387 (3) |
O5W—H5W1 | 0.84 (2) | C6—H6 | 0.9300 |
O5W—H5W2 | 0.85 (3) | C7—C8 | 1.380 (3) |
O6W—H6W1 | 0.85 (2) | C7—H7 | 0.9300 |
O6W—H6W2 | 0.85 (2) | C8—H8 | 0.9300 |
O7W—H7W1 | 0.86 (2) | C9—C10 | 1.511 (3) |
O7W—H7W2 | 0.86 (2) | C9—H9A | 0.9700 |
O8W—H8W1 | 0.84 (3) | C9—H9B | 0.9700 |
O8W—H8W2 | 0.84 (3) | C11—C12 | 1.507 (3) |
O9W—H9W1 | 0.84 (2) | C12—H12A | 0.9700 |
O9W—H9W2 | 0.85 (3) | C12—H12B | 0.9700 |
O10W—H20A | 0.85 (2) | C13—C14 | 1.384 (3) |
O10W—H20B | 0.85 (2) | C13—C18 | 1.400 (3) |
O11W—H21A | 0.84 (2) | C14—C15 | 1.388 (3) |
O11W—H21B | 0.85 (2) | C14—H14 | 0.9300 |
O12W—H22A | 0.84 (2) | C15—C16 | 1.396 (3) |
O12W—H22B | 0.85 (2) | C16—C17 | 1.377 (3) |
O13W—H23A | 0.86 (3) | C16—H16 | 0.9300 |
O13W—H23B | 0.86 (3) | C17—C18 | 1.380 (3) |
O14W—H24A | 0.85 (3) | C17—H17 | 0.9300 |
O14W—H24B | 0.84 (3) | C18—H18 | 0.9300 |
O1—C1 | 1.256 (3) | C19—C20 | 1.502 (3) |
O2—C1 | 1.256 (3) | C19—H19A | 0.9700 |
O3—C2 | 1.420 (2) | C19—H19B | 0.9700 |
O3—C3 | 1.377 (2) | ||
O1W—Cr1—O2W | 89.14 (7) | O9—C12—H12A | 109.5 |
O1W—Cr1—O5W | 88.70 (7) | O9—C12—H12B | 109.5 |
O3W—Cr1—O1W | 178.83 (6) | O9—C13—C14 | 115.6 (2) |
O3W—Cr1—O2W | 91.06 (7) | O9—C13—C18 | 123.8 (2) |
O3W—Cr1—O5W | 90.14 (7) | O10—C15—C14 | 115.0 (2) |
O3W—Cr1—O6W | 89.26 (7) | O10—C15—C16 | 123.7 (2) |
O4W—Cr1—O1W | 92.50 (7) | O10—C19—C20 | 110.0 (2) |
O4W—Cr1—O2W | 87.64 (7) | O10—C19—H19A | 109.7 |
O4W—Cr1—O3W | 88.66 (7) | O10—C19—H19B | 109.7 |
O4W—Cr1—O5W | 178.37 (7) | O11—C20—O12 | 126.0 (2) |
O4W—Cr1—O6W | 90.28 (7) | O11—C20—C19 | 114.6 (2) |
O5W—Cr1—O2W | 91.28 (7) | O12—C20—C19 | 119.5 (2) |
O6W—Cr1—O1W | 90.58 (7) | C1—O1—Na1 | 135.4 (1) |
O6W—Cr1—O2W | 177.88 (7) | C1—C2—H2A | 109.4 |
O6W—Cr1—O5W | 90.82 (7) | C1—C2—H2B | 109.4 |
O7W—Na1—O8W | 147.08 (9) | C2—O3—Na1 | 112.9 (1) |
O7W—Na1—O9W | 94.21 (8) | C3—O3—Na1 | 132.1 (1) |
O7W—Na1—O1 | 101.84 (8) | C3—O3—C2 | 114.9 (2) |
O7W—Na1—O3 | 80.76 (8) | C3—C4—H4 | 120.5 |
O7W—Na1—O8 | 73.64 (7) | C3—C8—H8 | 120.7 |
O8W—Na1—O3 | 131.81 (8) | C4—C3—C8 | 121.1 (2) |
O8W—Na1—O8 | 88.97 (8) | C4—C5—C6 | 121.0 (2) |
O9W—Na1—O8W | 82.57 (8) | C5—O4—C9 | 116.0 (2) |
O9W—Na1—O3 | 90.36 (7) | C5—C4—C3 | 119.1 (2) |
O9W—Na1—O8 | 142.29 (8) | C5—C4—H4 | 120.5 |
O1—Na1—O8W | 100.74 (7) | C5—C6—H6 | 120.7 |
O1—Na1—O9W | 141.47 (9) | C6—C7—H7 | 119.1 |
O1—Na1—O3 | 58.68 (6) | C7—C6—C5 | 118.6 (2) |
O1—Na1—O8 | 76.20 (7) | C7—C6—H6 | 120.7 |
O8—Na1—O3 | 121.38 (6) | C7—C8—C3 | 118.6 (2) |
Cr1—O1W—H1W1 | 117 (2) | C7—C8—H8 | 120.7 |
Cr1—O1W—H1W2 | 116 (2) | C8—C7—C6 | 121.7 (2) |
Cr1—O2W—H2W1 | 117 (2) | C8—C7—H7 | 119.1 |
Cr1—O2W—H2W2 | 116 (2) | C10—C9—H9A | 109.8 |
Cr1—O3W—H3W1 | 119 (2) | C10—C9—H9B | 109.8 |
Cr1—O3W—H3W2 | 118 (2) | C11—O8—Na1 | 120.2 (1) |
Cr1—O4W—H4W1 | 121 (2) | C11—C12—H12A | 109.5 |
Cr1—O4W—H4W2 | 119 (2) | C11—C12—H12B | 109.5 |
Cr1—O5W—H5W1 | 114 (2) | C13—O9—C12 | 114.8 (2) |
Cr1—O5W—H5W2 | 117 (2) | C13—C14—C15 | 118.9 (2) |
Cr1—O6W—H6W1 | 118 (2) | C13—C14—H14 | 120.5 |
Cr1—O6W—H6W2 | 123 (2) | C13—C18—H18 | 120.6 |
Na1—O7W—H7W1 | 111 (2) | C14—C13—C18 | 120.7 (2) |
Na1—O7W—H7W2 | 94 (2) | C14—C15—C16 | 121.3 (2) |
Na1—O8W—H8W1 | 120 (2) | C15—O10—C19 | 115.7 (2) |
Na1—O8W—H8W2 | 110 (2) | C15—C14—H14 | 120.5 |
Na1—O9W—H9W1 | 120 (2) | C15—C16—H16 | 120.8 |
Na1—O9W—H9W2 | 119 (2) | C16—C17—C18 | 121.9 (2) |
O7W—Na1—H7W2 | 19.5 (3) | C16—C17—H17 | 119.1 |
O8W—Na1—H7W2 | 129.9 (4) | C17—C16—C15 | 118.4 (2) |
O9W—Na1—H7W2 | 102.8 (6) | C17—C16—H16 | 120.8 |
O1—Na1—H7W2 | 103.8 (6) | C17—C18—C13 | 118.8 (2) |
O1—C1—C2 | 120.8 (2) | C17—C18—H18 | 120.6 |
O2—C1—O1 | 126.1 (2) | C18—C17—H17 | 119.1 |
O2—C1—C2 | 113.0 (2) | C20—C19—H19A | 109.7 |
O3—Na1—H7W2 | 98.2 (4) | C20—C19—H19B | 109.7 |
O3—C2—C1 | 111.1 (2) | H1W1—O1W—H1W2 | 111 (2) |
O3—C2—H2A | 109.4 | H2W1—O2W—H2W2 | 109 (2) |
O3—C2—H2B | 109.4 | H3W1—O3W—H3W2 | 111 (2) |
O3—C3—C4 | 114.9 (2) | H4W1—O4W—H4W2 | 111 (2) |
O3—C3—C8 | 124.1 (2) | H5W1—O5W—H5W2 | 110 (2) |
O4—C5—C4 | 115.1 (2) | H6W1—O6W—H6W2 | 110 (2) |
O4—C5—C6 | 124.0 (2) | H7W1—O7W—H7W2 | 107 (2) |
O4—C9—C10 | 109.5 (2) | H8W1—O8W—H8W2 | 112 (2) |
O4—C9—H9A | 109.8 | H9W1—O9W—H9W2 | 109 (2) |
O4—C9—H9B | 109.8 | H2A—C2—H2B | 108.0 |
O5—C10—C9 | 120.1 (2) | H9A—C9—H9B | 108.2 |
O6—C10—O5 | 125.2 (2) | H12A—C12—H12B | 108.1 |
O6—C10—C9 | 114.8 (2) | H19A—C19—H19B | 108.2 |
O7—C11—C12 | 113.5 (2) | H20A—O10W—H20B | 109 (2) |
O8—Na1—H7W2 | 56.5 (5) | H21A—O11W—H21B | 110 (2) |
O8—C11—O7 | 125.6 (2) | H22A—O12W—H22B | 109 (2) |
O8—C11—C12 | 120.9 (2) | H23A—O13W—H23B | 108 (2) |
O9—C12—C11 | 110.5 (2) | H24A—O14W—H24B | 110 (2) |
Na1—O1—C1—O2 | −168.3 (2) | O8—Na1—O3—C3 | 137.5 (2) |
Na1—O1—C1—C2 | 12.0 (3) | O8—C11—C12—O9 | 3.5 (3) |
Na1—O3—C2—C1 | −6.1 (2) | O9—C13—C14—C15 | −179.4 (2) |
Na1—O3—C3—C4 | 5.7 (3) | O9—C13—C18—C17 | 178.7 (2) |
Na1—O3—C3—C8 | −174.4 (2) | O10—C15—C16—C17 | −179.9 (2) |
Na1—O8—C11—O7 | −135.5 (2) | O10—C19—C20—O11 | −178.4 (2) |
Na1—O8—C11—C12 | 43.7 (3) | O10—C19—C20—O12 | 1.3 (3) |
O7W—Na1—O1—C1 | 60.5 (2) | C2—O3—C3—C4 | −178.8 (2) |
O7W—Na1—O3—C2 | −102.3 (2) | C2—O3—C3—C8 | 1.1 (3) |
O7W—Na1—O3—C3 | 73.19 (19) | C3—O3—C2—C1 | 177.6 (2) |
O7W—Na1—O8—C11 | −117.6 (2) | C3—C4—C5—O4 | −179.4 (2) |
O8W—Na1—O1—C1 | −143.6 (2) | C3—C4—C5—C6 | 1.0 (3) |
O8W—Na1—O3—C2 | 83.1 (2) | C4—C3—C8—C7 | 0.9 (3) |
O8W—Na1—O3—C3 | −101.4 (2) | C4—C5—C6—C7 | 0.2 (3) |
O8W—Na1—O8—C11 | 34.0 (2) | C5—O4—C9—C10 | 177.5 (2) |
O9W—Na1—O1—C1 | −52.1 (3) | C5—C6—C7—C8 | −0.8 (4) |
O9W—Na1—O3—C2 | 163.5 (2) | C6—C7—C8—C3 | 0.2 (4) |
O9W—Na1—O3—C3 | −21.0 (2) | C8—C3—C4—C5 | −1.5 (3) |
O9W—Na1—O8—C11 | −42.4 (2) | C9—O4—C5—C4 | −175.7 (2) |
O1—Na1—O3—C2 | 7.7 (2) | C9—O4—C5—C6 | 3.9 (3) |
O1—Na1—O3—C3 | −176.8 (2) | C12—O9—C13—C14 | −176.7 (2) |
O1—Na1—O8—C11 | 135.4 (2) | C12—O9—C13—C18 | 4.5 (3) |
O1—C1—C2—O3 | −1.0 (3) | C13—O9—C12—C11 | 178.2 (2) |
O2—C1—C2—O3 | 179.3 (2) | C13—C14—C15—O10 | −179.6 (2) |
O3—Na1—O1—C1 | −10.9 (2) | C13—C14—C15—C16 | 0.5 (3) |
O3—Na1—O8—C11 | 174.4 (1) | C14—C13—C18—C17 | 0.0 (3) |
O3—C3—C4—C5 | 178.4 (2) | C14—C15—C16—C17 | 0.0 (3) |
O3—C3—C8—C7 | −179.0 (2) | C15—O10—C19—C20 | 169.4 (2) |
O4—C5—C6—C7 | −179.4 (2) | C15—C16—C17—C18 | −0.5 (4) |
O4—C9—C10—O5 | 3.6 (3) | C16—C17—C18—C13 | 0.5 (4) |
O4—C9—C10—O6 | −177.5 (2) | C18—C13—C14—C15 | −0.5 (3) |
O7—C11—C12—O9 | −177.2 (2) | C19—O10—C15—C14 | −174.7 (2) |
O8—Na1—O1—C1 | 130.1 (2) | C19—O10—C15—C16 | 5.2 (3) |
O8—Na1—O3—C2 | −38.0 (2) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1W1···O6 | 0.85 (2) | 1.76 (3) | 2.606 (2) | 177 (3) |
O1W—H1W2···O2i | 0.85 (2) | 1.72 (3) | 2.561 (2) | 173 (3) |
O2W—H2W1···O8Wii | 0.84 (2) | 2.06 (3) | 2.828 (3) | 152 (2) |
O2W—H2W2···O12 | 0.86 (2) | 1.70 (2) | 2.550 (2) | 174 (2) |
O3W—H3W1···O11 | 0.85 (2) | 1.78 (2) | 2.618 (2) | 172 (3) |
O3W—H3W2···O7i | 0.84 (2) | 1.69 (2) | 2.536 (2) | 176 (2) |
O4W—H4W1···O5 | 0.85 (2) | 1.72 (2) | 2.567 (2) | 178 (2) |
O4W—H4W2···O11W | 0.84 (2) | 1.89 (3) | 2.715 (3) | 169 (3) |
O5W—H5W1···O13W | 0.84 (2) | 1.87 (3) | 2.678 (2) | 161 (3) |
O5W—H5W2···O8i | 0.85 (3) | 1.77 (3) | 2.617 (2) | 174 (3) |
O6W—H6W1···O1i | 0.85 (2) | 1.73 (2) | 2.576 (2) | 175 (3) |
O6W—H6W2···O12W | 0.85 (2) | 1.84 (2) | 2.680 (2) | 175 (3) |
O7W—H7W1···O14Wiii | 0.86 (2) | 1.99 (3) | 2.830 (3) | 167 (3) |
O7W—H7W2···O8 | 0.86 (2) | 2.46 (3) | 3.004 (3) | 122 (3) |
O7W—H7W2···O9 | 0.86 (2) | 2.51 (2) | 3.093 (2) | 126 (2) |
O8W—H8W1···O11iv | 0.84 (3) | 2.12 (3) | 2.901 (3) | 155 (3) |
O8W—H8W2···O12Wv | 0.84 (3) | 2.03 (3) | 2.868 (3) | 175 (4) |
O9W—H9W1···O10W | 0.84 (2) | 2.21 (3) | 3.049 (3) | 169 (3) |
O9W—H9W2···O13Wvi | 0.85 (3) | 2.13 (3) | 2.982 (3) | 174 (3) |
O10W—H20A···O4 | 0.85 (2) | 2.43 (3) | 3.152 (3) | 143 (2) |
O10W—H20A···O5 | 0.85 (2) | 2.43 (3) | 3.189 (3) | 148 (3) |
O10W—H20B···O12 | 0.85 (2) | 2.27 (3) | 3.052 (3) | 154 (3) |
O10W—H20B···O10 | 0.85 (2) | 2.43 (3) | 3.117 (3) | 138 (2) |
O11W—H21A···O10Wvii | 0.84 (2) | 2.14 (3) | 2.939 (3) | 159 (3) |
O11W—H21B···O7Wvii | 0.85 (2) | 1.94 (3) | 2.788 (3) | 175 (4) |
O12W—H22A···O12vii | 0.84 (2) | 2.12 (3) | 2.883 (3) | 151 (3) |
O12W—H22B···O7iv | 0.85 (2) | 1.86 (3) | 2.696 (2) | 166 (3) |
O13W—H23A···O2iii | 0.86 (3) | 1.98 (1) | 2.818 (2) | 168 (3) |
O13W—H23B···O14Wviii | 0.86 (6) | 1.95 (3) | 2.795 (3) | 171 (3) |
O14W—H24A···O6 | 0.85 (3) | 1.94 (3) | 2.768 (3) | 166 (3) |
O14W—H24B···O5ix | 0.84 (3) | 2.09 (3) | 2.880 (3) | 157 (3) |
Symmetry codes: (i) x+1, y−1, z; (ii) x, y−1, z; (iii) −x, −y+1, −z+1; (iv) −x, −y+1, −z; (v) x−1, y+1, z; (vi) x, y+1, z; (vii) x+1, y, z; (viii) −x+1, −y, −z+1; (ix) −x+1, −y+1, −z+1. |
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