Buy article online - an online subscription or single-article purchase is required to access this article.
metal-organic compounds
catena-Poly[[aqua(1,10-phenanthroline-κ2N,N′)cadmium(II)]-μ-4-carboxylatophenoxyacetato-κ3O,O′:O′′]
The CdII atom in the title coordination polymer, [Cd(4-CPOA)(1,10-phen)(H2O)]n (1,10-phen is 1,10-phenanthroline, C12H8N2, and 4-CPOA2− is the 4-carboxyphenoxyacetate dianion, C9H6O5), shows a distorted octahedral geometry, defined by three carboxyl O-atom donors from two independent 4-CPOA2− groups, two N-atom donors from one 1,10-phen ligand, and one water molecule. The CdII ions are bridged by carboxylate groups in mono- and bidentate modes, forming a chain structure. The polymeric chains are connected via O—HO hydrogen bonds and π–π stacking interactions into a two-dimensional layer structure.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680403377X/ng6078sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S160053680403377X/ng6078Isup2.hkl |
CCDC reference: 262298
Key indicators
- Single-crystal X-ray study
- T = 296 K
- Mean (C-C) = 0.006 Å
- R factor = 0.040
- wR factor = 0.062
- Data-to-parameter ratio = 15.3
checkCIF/PLATON results
No syntax errors found
Alert level C STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.470 From the CIF: _refine_ls_abs_structure_Flack_su 0.020 PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero ....... 0.47 PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.33 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2 PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.11 Ratio
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.31 From the CIF: _reflns_number_total 4259 Count of symmetry unique reflns 2471 Completeness (_total/calc) 172.36% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1788 Fraction of Friedel pairs measured 0.724 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 1 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 4 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.
Crystal data top
[Cd(C9H6O5)(C12H8N2)(H2O)] | F(000) = 1008 |
Mr = 504.77 | Dx = 1.755 Mg m−3 |
Orthorhombic, P212121 | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: P 2ac 2ab | Cell parameters from 16504 reflections |
a = 6.9025 (14) Å | θ = 3.2–27.3° |
b = 16.504 (3) Å | µ = 1.19 mm−1 |
c = 16.770 (3) Å | T = 296 K |
V = 1910.4 (6) Å3 | Prism, colourless |
Z = 4 | 0.36 × 0.24 × 0.18 mm |
Data collection top
Rigaku R-AXIS RAPID diffractometer | 4259 independent reflections |
Radiation source: fine-focus sealed tube | 3477 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.059 |
Detector resolution: 10 pixels mm-1 | θmax = 27.3°, θmin = 3.2° |
ω scans | h = −8→7 |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | k = −21→21 |
Tmin = 0.675, Tmax = 0.815 | l = −21→21 |
16533 measured reflections |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.040 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.062 | w = 1/[σ2(Fo2) + (0.0285P)2] where P = (Fo2 + 2Fc2)/3 |
S = 1.03 | (Δ/σ)max = 0.001 |
4259 reflections | Δρmax = 0.86 e Å−3 |
278 parameters | Δρmin = −0.37 e Å−3 |
3 restraints | Absolute structure: Flack (1983), with 1812 Friedel pairs |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.47 (2) |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
Cd1 | 0.92450 (4) | 0.921732 (17) | 0.328161 (17) | 0.03241 (8) | |
N1 | 0.9259 (6) | 0.78431 (18) | 0.36322 (17) | 0.0332 (7) | |
N2 | 0.9453 (5) | 0.91110 (19) | 0.46843 (17) | 0.0341 (7) | |
O1 | 0.8541 (4) | 0.88293 (19) | 0.20355 (17) | 0.0463 (8) | |
O2 | 1.1177 (4) | 0.93063 (19) | 0.14004 (16) | 0.0450 (7) | |
O3 | 0.6800 (4) | 0.84642 (17) | 0.06338 (18) | 0.0441 (8) | |
O4 | 0.1297 (3) | 0.55882 (15) | 0.16332 (19) | 0.0427 (7) | |
O5 | 0.3994 (4) | 0.48720 (15) | 0.16132 (17) | 0.0393 (7) | |
O1W | 1.2399 (4) | 0.9364 (2) | 0.28855 (18) | 0.0546 (9) | |
C1 | 0.9235 (7) | 0.7225 (2) | 0.3120 (2) | 0.0454 (10) | |
C2 | 0.9287 (7) | 0.6406 (2) | 0.3355 (3) | 0.0484 (10) | |
C3 | 0.9332 (7) | 0.6233 (2) | 0.4140 (3) | 0.0485 (11) | |
C4 | 0.9339 (7) | 0.6860 (2) | 0.4710 (2) | 0.0359 (9) | |
C5 | 0.9347 (7) | 0.6723 (3) | 0.5555 (3) | 0.0466 (10) | |
C6 | 0.9348 (7) | 0.7345 (3) | 0.6075 (2) | 0.0482 (10) | |
C7 | 0.9364 (7) | 0.8176 (3) | 0.5805 (2) | 0.0380 (9) | |
C8 | 0.9370 (8) | 0.8855 (3) | 0.6321 (2) | 0.0488 (11) | |
C9 | 0.9462 (8) | 0.9612 (3) | 0.6025 (3) | 0.0511 (12) | |
C10 | 0.9511 (7) | 0.9725 (3) | 0.5198 (3) | 0.0450 (11) | |
C11 | 0.9392 (6) | 0.8338 (2) | 0.4978 (2) | 0.0297 (8) | |
C12 | 0.9339 (6) | 0.7671 (2) | 0.4418 (2) | 0.0306 (8) | |
C13 | 0.9576 (6) | 0.8955 (2) | 0.1433 (2) | 0.0324 (10) | |
C14 | 0.8833 (6) | 0.8639 (3) | 0.0639 (2) | 0.0392 (11) | |
C15 | 0.6112 (6) | 0.7743 (2) | 0.0932 (2) | 0.0333 (10) | |
C16 | 0.4148 (8) | 0.7758 (2) | 0.1109 (2) | 0.0423 (10) | |
C17 | 0.3232 (6) | 0.7050 (3) | 0.1342 (3) | 0.0430 (11) | |
C18 | 0.4230 (7) | 0.6316 (2) | 0.1406 (2) | 0.0303 (8) | |
C19 | 0.6218 (5) | 0.6323 (2) | 0.1254 (2) | 0.0363 (10) | |
C20 | 0.7155 (6) | 0.7027 (2) | 0.1020 (2) | 0.0381 (10) | |
C21 | 0.3137 (6) | 0.5545 (2) | 0.1569 (2) | 0.0320 (9) | |
H1W1 | 1.342 (4) | 0.960 (3) | 0.304 (2) | 0.082* | |
H1W2 | 1.232 (7) | 0.937 (3) | 0.2381 (7) | 0.082* | |
H1 | 0.9181 | 0.7341 | 0.2578 | 0.054* | |
H2 | 0.9290 | 0.5994 | 0.2977 | 0.058* | |
H3 | 0.9358 | 0.5695 | 0.4306 | 0.058* | |
H5 | 0.9352 | 0.6195 | 0.5747 | 0.056* | |
H6 | 0.9338 | 0.7237 | 0.6619 | 0.058* | |
H8 | 0.9311 | 0.8777 | 0.6870 | 0.059* | |
H9 | 0.9493 | 1.0056 | 0.6367 | 0.061* | |
H10 | 0.9586 | 1.0250 | 0.5000 | 0.054* | |
H14A | 0.9105 | 0.9038 | 0.0229 | 0.047* | |
H14B | 0.9538 | 0.8149 | 0.0503 | 0.047* | |
H16 | 0.3454 | 0.8239 | 0.1072 | 0.051* | |
H17 | 0.1915 | 0.7064 | 0.1458 | 0.052* | |
H19 | 0.6927 | 0.5847 | 0.1311 | 0.044* | |
H20 | 0.8481 | 0.7020 | 0.0922 | 0.046* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Cd1 | 0.03743 (13) | 0.03193 (12) | 0.02788 (12) | 0.00018 (16) | 0.00133 (15) | −0.00037 (14) |
N1 | 0.0346 (16) | 0.0355 (17) | 0.0296 (15) | −0.002 (2) | 0.0050 (18) | −0.0023 (13) |
N2 | 0.0361 (17) | 0.0345 (18) | 0.0317 (16) | 0.005 (2) | −0.0018 (15) | −0.0076 (15) |
O1 | 0.0480 (18) | 0.062 (2) | 0.0289 (15) | −0.0108 (16) | 0.0020 (13) | −0.0040 (14) |
O2 | 0.0440 (18) | 0.0492 (19) | 0.0419 (15) | −0.0129 (16) | −0.0043 (12) | −0.0004 (14) |
O3 | 0.0457 (18) | 0.0427 (18) | 0.0440 (18) | −0.0075 (15) | −0.0109 (15) | 0.0068 (14) |
O4 | 0.0334 (14) | 0.0359 (16) | 0.0587 (19) | −0.0015 (11) | 0.0063 (14) | −0.0032 (15) |
O5 | 0.0358 (16) | 0.0322 (13) | 0.0500 (17) | −0.0011 (13) | −0.0049 (17) | 0.0038 (14) |
O1W | 0.0339 (16) | 0.091 (3) | 0.0389 (15) | −0.0142 (19) | −0.0026 (14) | −0.0009 (19) |
C1 | 0.049 (2) | 0.049 (2) | 0.038 (2) | −0.003 (3) | 0.004 (2) | −0.0115 (18) |
C2 | 0.049 (2) | 0.037 (2) | 0.060 (3) | 0.005 (2) | 0.001 (3) | −0.016 (2) |
C3 | 0.039 (2) | 0.033 (2) | 0.074 (3) | 0.005 (3) | 0.003 (3) | 0.003 (2) |
C4 | 0.0257 (18) | 0.033 (2) | 0.049 (2) | −0.001 (2) | 0.004 (2) | 0.0037 (17) |
C5 | 0.035 (2) | 0.048 (2) | 0.057 (3) | 0.004 (3) | −0.002 (3) | 0.023 (2) |
C6 | 0.035 (2) | 0.070 (3) | 0.040 (2) | 0.001 (3) | 0.003 (2) | 0.018 (2) |
C7 | 0.0312 (19) | 0.054 (2) | 0.029 (2) | −0.004 (3) | 0.001 (2) | 0.0022 (18) |
C8 | 0.045 (2) | 0.076 (3) | 0.025 (2) | 0.005 (3) | 0.002 (2) | −0.001 (2) |
C9 | 0.050 (3) | 0.064 (3) | 0.039 (3) | 0.005 (3) | −0.004 (3) | −0.021 (2) |
C10 | 0.049 (3) | 0.043 (2) | 0.043 (2) | 0.006 (2) | −0.003 (2) | −0.013 (2) |
C11 | 0.0202 (18) | 0.036 (2) | 0.033 (2) | 0.004 (2) | 0.000 (2) | 0.0037 (16) |
C12 | 0.0229 (17) | 0.0354 (19) | 0.0334 (19) | 0.000 (2) | 0.004 (2) | −0.0008 (16) |
C13 | 0.038 (3) | 0.028 (2) | 0.032 (2) | 0.0022 (19) | 0.0011 (18) | 0.0023 (15) |
C14 | 0.048 (3) | 0.038 (2) | 0.031 (2) | −0.012 (2) | 0.0047 (19) | 0.0029 (18) |
C15 | 0.038 (3) | 0.032 (2) | 0.029 (2) | −0.0049 (19) | −0.0082 (18) | 0.0004 (17) |
C16 | 0.047 (3) | 0.032 (2) | 0.048 (2) | 0.006 (3) | −0.005 (3) | −0.0054 (19) |
C17 | 0.033 (2) | 0.046 (3) | 0.049 (3) | 0.003 (2) | 0.004 (2) | −0.003 (2) |
C18 | 0.0371 (19) | 0.0310 (19) | 0.0226 (17) | 0.003 (3) | 0.000 (2) | −0.0036 (15) |
C19 | 0.034 (2) | 0.032 (2) | 0.042 (2) | 0.0031 (19) | −0.0046 (18) | −0.0015 (18) |
C20 | 0.026 (2) | 0.045 (2) | 0.043 (2) | −0.003 (2) | −0.0065 (19) | 0.002 (2) |
C21 | 0.039 (2) | 0.036 (2) | 0.020 (2) | −0.0016 (18) | −0.0038 (16) | −0.0036 (15) |
Geometric parameters (Å, º) top
Cd1—N1 | 2.343 (3) | C4—C12 | 1.426 (5) |
Cd1—N2 | 2.363 (3) | C5—C6 | 1.347 (6) |
Cd1—O1 | 2.239 (3) | C5—H5 | 0.9300 |
Cd1—O4i | 2.298 (2) | C6—C7 | 1.444 (6) |
Cd1—O5i | 2.490 (3) | C6—H6 | 0.9300 |
Cd1—O1W | 2.289 (3) | C7—C8 | 1.415 (6) |
O1—C13 | 1.254 (4) | C7—C11 | 1.413 (5) |
O2—C13 | 1.249 (5) | C8—C9 | 1.346 (6) |
O4—C21 | 1.277 (4) | C8—H8 | 0.9300 |
O5—C21 | 1.260 (4) | C9—C10 | 1.400 (6) |
Cd1—C21i | 2.751 (4) | C9—H9 | 0.9300 |
N1—C1 | 1.334 (4) | C10—H10 | 0.9300 |
N1—C12 | 1.349 (5) | C11—C12 | 1.448 (5) |
N2—C10 | 1.331 (5) | C13—C14 | 1.520 (5) |
N2—C11 | 1.368 (5) | C14—H14A | 0.9700 |
O3—C14 | 1.432 (5) | C14—H14B | 0.9700 |
O3—C15 | 1.375 (5) | C15—C16 | 1.388 (7) |
O4—Cd1ii | 2.298 (2) | C15—C20 | 1.392 (6) |
O5—Cd1ii | 2.490 (3) | C16—C17 | 1.384 (6) |
O1W—H1W1 | 0.85 (4) | C16—H16 | 0.9300 |
O1W—H1W2 | 0.85 (2) | C17—C18 | 1.398 (6) |
C1—C2 | 1.408 (6) | C17—H17 | 0.9300 |
C1—H1 | 0.9300 | C18—C19 | 1.396 (6) |
C2—C3 | 1.347 (6) | C18—C21 | 1.505 (5) |
C2—H2 | 0.9300 | C19—C20 | 1.386 (5) |
C3—C4 | 1.410 (5) | C19—H19 | 0.9300 |
C3—H3 | 0.9300 | C20—H20 | 0.9300 |
C4—C5 | 1.434 (6) | C21—Cd1ii | 2.751 (4) |
N1—Cd1—N2 | 71.22 (10) | C3—C4—C5 | 123.7 (4) |
N1—Cd1—O1 | 87.61 (11) | C3—C4—C12 | 117.1 (4) |
N1—Cd1—O4i | 159.76 (10) | C4—C3—H3 | 119.8 |
N1—Cd1—O5i | 113.96 (12) | C4—C5—H5 | 119.3 |
N1—Cd1—O1W | 99.85 (14) | C4—C12—C11 | 119.4 (3) |
N2—Cd1—O1 | 157.07 (12) | C5—C6—C7 | 121.4 (4) |
N2—Cd1—O4i | 91.21 (11) | C5—C6—H6 | 119.3 |
N2—Cd1—O5i | 90.93 (11) | C6—C5—C4 | 121.3 (4) |
N2—Cd1—O1W | 103.83 (11) | C6—C5—H5 | 119.3 |
O1—Cd1—O4i | 107.72 (12) | C7—C6—H6 | 119.3 |
O1—Cd1—O5i | 89.74 (10) | C7—C8—H8 | 119.7 |
O1—Cd1—O1W | 88.03 (11) | C7—C11—C12 | 119.5 (3) |
O4i—Cd1—O5i | 54.70 (8) | C8—C7—C6 | 124.1 (4) |
O4i—Cd1—O1W | 93.95 (12) | C8—C9—C10 | 119.3 (4) |
O5i—Cd1—O1W | 146.00 (12) | C8—C9—H9 | 120.3 |
Cd1—O1W—H1W1 | 139 (3) | C9—C8—C7 | 120.6 (4) |
Cd1—O1W—H1W2 | 103 (3) | C9—C8—H8 | 119.7 |
N1—Cd1—C21i | 138.63 (12) | C9—C10—H10 | 118.7 |
N1—C1—C2 | 123.7 (4) | C10—N2—Cd1 | 126.2 (3) |
N1—C1—H1 | 118.2 | C10—N2—C11 | 118.5 (3) |
N1—C12—C4 | 122.2 (3) | C10—C9—H9 | 120.3 |
N1—C12—C11 | 118.4 (3) | C11—N2—Cd1 | 115.2 (2) |
N2—Cd1—C21i | 90.25 (10) | C11—C7—C6 | 119.2 (4) |
N2—C10—C9 | 122.7 (4) | C11—C7—C8 | 116.7 (4) |
N2—C10—H10 | 118.7 | C12—N1—Cd1 | 116.7 (2) |
N2—C11—C7 | 122.1 (3) | C12—C4—C5 | 119.2 (4) |
N2—C11—C12 | 118.4 (3) | C13—O1—Cd1 | 125.5 (2) |
O1—Cd1—C21i | 100.57 (11) | C13—C14—H14A | 108.8 |
O1—C13—C14 | 117.2 (3) | C13—C14—H14B | 108.8 |
O2—C13—O1 | 128.0 (4) | C15—O3—C14 | 120.7 (3) |
O2—C13—C14 | 114.8 (4) | C15—C16—H16 | 120.3 |
O3—C14—C13 | 113.9 (3) | C15—C20—H20 | 120.0 |
O3—C14—H14A | 108.8 | C16—C15—C20 | 119.8 (4) |
O3—C14—H14B | 108.8 | C16—C17—C18 | 121.8 (4) |
O3—C15—C16 | 113.6 (3) | C16—C17—H17 | 119.1 |
O3—C15—C20 | 126.5 (4) | C17—C16—C15 | 119.5 (4) |
O4i—Cd1—C21i | 27.47 (10) | C17—C16—H16 | 120.3 |
O4—C21—Cd1ii | 56.11 (18) | C17—C18—C21 | 120.0 (4) |
O4—C21—C18 | 117.8 (3) | C18—C17—H17 | 119.1 |
O5i—Cd1—C21i | 27.25 (9) | C18—C19—H19 | 119.4 |
O5—C21—Cd1ii | 64.8 (2) | C18—C21—Cd1ii | 171.9 (3) |
O5—C21—O4 | 120.8 (3) | C19—C18—C17 | 117.6 (4) |
O5—C21—C18 | 121.4 (3) | C19—C18—C21 | 122.2 (4) |
O1W—Cd1—C21i | 120.73 (13) | C19—C20—C15 | 120.1 (4) |
C1—N1—Cd1 | 125.4 (2) | C19—C20—H20 | 120.0 |
C1—N1—C12 | 117.9 (3) | C20—C19—C18 | 121.1 (4) |
C1—C2—H2 | 120.7 | C20—C19—H19 | 119.4 |
C2—C1—H1 | 118.2 | C21—O4—Cd1ii | 96.4 (2) |
C2—C3—C4 | 120.5 (4) | C21—O5—Cd1ii | 88.0 (2) |
C2—C3—H3 | 119.8 | H1W1—O1W—H1W2 | 111 (4) |
C3—C2—C1 | 118.5 (4) | H14A—C14—H14B | 107.7 |
C3—C2—H2 | 120.7 | ||
Cd1—N1—C1—C2 | 178.6 (4) | C1—N1—C12—C11 | 179.2 (4) |
Cd1—N1—C12—C4 | 179.4 (3) | C1—C2—C3—C4 | −0.4 (8) |
Cd1—N1—C12—C11 | 0.5 (6) | C2—C3—C4—C5 | 178.7 (5) |
Cd1—N2—C10—C9 | 174.2 (4) | C2—C3—C4—C12 | −1.3 (7) |
Cd1—N2—C11—C7 | −175.5 (3) | C3—C4—C5—C6 | −179.8 (5) |
Cd1—N2—C11—C12 | 4.0 (5) | C3—C4—C12—N1 | 2.5 (7) |
Cd1—O1—C13—O2 | 0.6 (6) | C3—C4—C12—C11 | −178.6 (4) |
Cd1—O1—C13—C14 | 179.9 (3) | C4—C5—C6—C7 | −0.7 (8) |
Cd1ii—O4—C21—O5 | −3.9 (4) | C5—C4—C12—N1 | −177.5 (4) |
Cd1ii—O4—C21—C18 | 173.8 (3) | C5—C4—C12—C11 | 1.4 (7) |
Cd1ii—O5—C21—O4 | 3.5 (4) | C5—C6—C7—C8 | −179.8 (5) |
Cd1ii—O5—C21—C18 | −174.0 (3) | C5—C6—C7—C11 | −0.4 (7) |
N1—Cd1—N2—C10 | −178.7 (4) | C6—C7—C8—C9 | 177.4 (6) |
N1—Cd1—N2—C11 | −2.6 (3) | C6—C7—C11—N2 | −178.5 (4) |
N1—Cd1—O1—C13 | −118.2 (3) | C6—C7—C11—C12 | 2.1 (7) |
N1—C1—C2—C3 | 1.1 (8) | C7—C8—C9—C10 | 1.3 (9) |
N2—Cd1—N1—C1 | −177.4 (4) | C7—C11—C12—N1 | 176.4 (4) |
N2—Cd1—N1—C12 | 1.1 (3) | C7—C11—C12—C4 | −2.6 (7) |
N2—Cd1—O1—C13 | −140.4 (3) | C8—C7—C11—N2 | 0.9 (7) |
N2—C11—C12—N1 | −3.1 (6) | C8—C7—C11—C12 | −178.5 (4) |
N2—C11—C12—C4 | 178.0 (4) | C8—C9—C10—N2 | 0.6 (9) |
O1—Cd1—N1—C1 | 11.5 (4) | C10—N2—C11—C7 | 0.9 (6) |
O1—Cd1—N1—C12 | −170.0 (3) | C10—N2—C11—C12 | −179.7 (4) |
O1—Cd1—N2—C10 | −155.1 (3) | C11—N2—C10—C9 | −1.7 (7) |
O1—Cd1—N2—C11 | 20.9 (5) | C11—C7—C8—C9 | −2.0 (8) |
O1—C13—C14—O3 | 18.5 (5) | C12—C4—C5—C6 | 0.2 (8) |
O2—C13—C14—O3 | −162.1 (3) | C14—O3—C15—C16 | 161.6 (4) |
O3—C15—C16—C17 | 173.9 (4) | C14—O3—C15—C20 | −22.2 (6) |
O3—C15—C20—C19 | −173.4 (4) | C15—O3—C14—C13 | −81.8 (4) |
O4i—Cd1—N1—C1 | 151.6 (3) | C15—C16—C17—C18 | 0.2 (6) |
O4i—Cd1—N1—C12 | −29.8 (6) | C16—C15—C20—C19 | 2.5 (6) |
O4i—Cd1—N2—C10 | −8.9 (4) | C16—C17—C18—C19 | 2.2 (6) |
O4i—Cd1—N2—C11 | 167.1 (3) | C16—C17—C18—C21 | −173.0 (4) |
O4i—Cd1—O1—C13 | 75.3 (3) | C17—C18—C19—C20 | −2.3 (6) |
O5i—Cd1—N1—C1 | 100.2 (4) | C17—C18—C21—O4 | 0.9 (5) |
O5i—Cd1—N1—C12 | −81.3 (3) | C17—C18—C21—O5 | 178.5 (4) |
O5i—Cd1—N2—C10 | −63.6 (4) | C18—C19—C20—C15 | −0.1 (6) |
O5i—Cd1—N2—C11 | 112.4 (3) | C19—C18—C21—O4 | −174.1 (4) |
O5i—Cd1—O1—C13 | 127.8 (3) | C19—C18—C21—O5 | 3.5 (6) |
O1W—Cd1—N1—C1 | −76.1 (4) | C20—C15—C16—C17 | −2.6 (6) |
O1W—Cd1—N1—C12 | 102.5 (3) | C21i—Cd1—N1—C1 | 114.8 (4) |
O1W—Cd1—N2—C10 | 85.5 (4) | C21i—Cd1—N1—C12 | −66.6 (4) |
O1W—Cd1—N2—C11 | −98.5 (3) | C21i—Cd1—N2—C10 | −36.4 (4) |
O1W—Cd1—O1—C13 | −18.2 (3) | C21i—Cd1—N2—C11 | 139.7 (3) |
C12—N1—C1—C2 | 0.1 (8) | C21i—Cd1—O1—C13 | 102.7 (3) |
C1—N1—C12—C4 | −1.9 (7) | C21—C18—C19—C20 | 172.8 (4) |
Symmetry codes: (i) −x+1, y+1/2, −z+1/2; (ii) −x+1, y−1/2, −z+1/2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1W1···O5iii | 0.85 (4) | 1.93 (4) | 2.758 (4) | 166 (5) |
O1W—H1W2···O2 | 0.85 (2) | 1.83 (4) | 2.631 (4) | 158 (4) |
Symmetry code: (iii) −x+2, y+1/2, −z+1/2. |
Subscribe to Acta Crystallographica Section E: Crystallographic Communications
The full text of this article is available to subscribers to the journal.
- Information on subscribing
- Sample issue
- If you have already subscribed, you may need to register