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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—H...O hydrogen bonds and π–π stacking interactions into a two-dimensional layer structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680403377X/ng6078sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680403377X/ng6078Isup2.hkl
Contains datablock I

CCDC reference: 262298

Key indicators

  • Single-crystal X-ray study
  • T = 296 K
  • Mean [sigma](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.

2-(Benzotriazol-1-yl)-2-(α-hydroxybenzyl)-N-phenylthioacrylamide top
Crystal data top
[Cd(C9H6O5)(C12H8N2)(H2O)]F(000) = 1008
Mr = 504.77Dx = 1.755 Mg m3
Orthorhombic, P212121Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ac 2abCell parameters from 16504 reflections
a = 6.9025 (14) Åθ = 3.2–27.3°
b = 16.504 (3) ŵ = 1.19 mm1
c = 16.770 (3) ÅT = 296 K
V = 1910.4 (6) Å3Prism, colourless
Z = 40.36 × 0.24 × 0.18 mm
Data collection top
Rigaku R-AXIS RAPID
diffractometer
4259 independent reflections
Radiation source: fine-focus sealed tube3477 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.059
Detector resolution: 10 pixels mm-1θmax = 27.3°, θmin = 3.2°
ω scansh = 87
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 2121
Tmin = 0.675, Tmax = 0.815l = 2121
16533 measured reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.040H 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 reflectionsΔρmax = 0.86 e Å3
278 parametersΔρmin = 0.37 e Å3
3 restraintsAbsolute structure: Flack (1983), with 1812 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.47 (2)
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cd10.92450 (4)0.921732 (17)0.328161 (17)0.03241 (8)
N10.9259 (6)0.78431 (18)0.36322 (17)0.0332 (7)
N20.9453 (5)0.91110 (19)0.46843 (17)0.0341 (7)
O10.8541 (4)0.88293 (19)0.20355 (17)0.0463 (8)
O21.1177 (4)0.93063 (19)0.14004 (16)0.0450 (7)
O30.6800 (4)0.84642 (17)0.06338 (18)0.0441 (8)
O40.1297 (3)0.55882 (15)0.16332 (19)0.0427 (7)
O50.3994 (4)0.48720 (15)0.16132 (17)0.0393 (7)
O1W1.2399 (4)0.9364 (2)0.28855 (18)0.0546 (9)
C10.9235 (7)0.7225 (2)0.3120 (2)0.0454 (10)
C20.9287 (7)0.6406 (2)0.3355 (3)0.0484 (10)
C30.9332 (7)0.6233 (2)0.4140 (3)0.0485 (11)
C40.9339 (7)0.6860 (2)0.4710 (2)0.0359 (9)
C50.9347 (7)0.6723 (3)0.5555 (3)0.0466 (10)
C60.9348 (7)0.7345 (3)0.6075 (2)0.0482 (10)
C70.9364 (7)0.8176 (3)0.5805 (2)0.0380 (9)
C80.9370 (8)0.8855 (3)0.6321 (2)0.0488 (11)
C90.9462 (8)0.9612 (3)0.6025 (3)0.0511 (12)
C100.9511 (7)0.9725 (3)0.5198 (3)0.0450 (11)
C110.9392 (6)0.8338 (2)0.4978 (2)0.0297 (8)
C120.9339 (6)0.7671 (2)0.4418 (2)0.0306 (8)
C130.9576 (6)0.8955 (2)0.1433 (2)0.0324 (10)
C140.8833 (6)0.8639 (3)0.0639 (2)0.0392 (11)
C150.6112 (6)0.7743 (2)0.0932 (2)0.0333 (10)
C160.4148 (8)0.7758 (2)0.1109 (2)0.0423 (10)
C170.3232 (6)0.7050 (3)0.1342 (3)0.0430 (11)
C180.4230 (7)0.6316 (2)0.1406 (2)0.0303 (8)
C190.6218 (5)0.6323 (2)0.1254 (2)0.0363 (10)
C200.7155 (6)0.7027 (2)0.1020 (2)0.0381 (10)
C210.3137 (6)0.5545 (2)0.1569 (2)0.0320 (9)
H1W11.342 (4)0.960 (3)0.304 (2)0.082*
H1W21.232 (7)0.937 (3)0.2381 (7)0.082*
H10.91810.73410.25780.054*
H20.92900.59940.29770.058*
H30.93580.56950.43060.058*
H50.93520.61950.57470.056*
H60.93380.72370.66190.058*
H80.93110.87770.68700.059*
H90.94931.00560.63670.061*
H100.95861.02500.50000.054*
H14A0.91050.90380.02290.047*
H14B0.95380.81490.05030.047*
H160.34540.82390.10720.051*
H170.19150.70640.14580.052*
H190.69270.58470.13110.044*
H200.84810.70200.09220.046*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.03743 (13)0.03193 (12)0.02788 (12)0.00018 (16)0.00133 (15)0.00037 (14)
N10.0346 (16)0.0355 (17)0.0296 (15)0.002 (2)0.0050 (18)0.0023 (13)
N20.0361 (17)0.0345 (18)0.0317 (16)0.005 (2)0.0018 (15)0.0076 (15)
O10.0480 (18)0.062 (2)0.0289 (15)0.0108 (16)0.0020 (13)0.0040 (14)
O20.0440 (18)0.0492 (19)0.0419 (15)0.0129 (16)0.0043 (12)0.0004 (14)
O30.0457 (18)0.0427 (18)0.0440 (18)0.0075 (15)0.0109 (15)0.0068 (14)
O40.0334 (14)0.0359 (16)0.0587 (19)0.0015 (11)0.0063 (14)0.0032 (15)
O50.0358 (16)0.0322 (13)0.0500 (17)0.0011 (13)0.0049 (17)0.0038 (14)
O1W0.0339 (16)0.091 (3)0.0389 (15)0.0142 (19)0.0026 (14)0.0009 (19)
C10.049 (2)0.049 (2)0.038 (2)0.003 (3)0.004 (2)0.0115 (18)
C20.049 (2)0.037 (2)0.060 (3)0.005 (2)0.001 (3)0.016 (2)
C30.039 (2)0.033 (2)0.074 (3)0.005 (3)0.003 (3)0.003 (2)
C40.0257 (18)0.033 (2)0.049 (2)0.001 (2)0.004 (2)0.0037 (17)
C50.035 (2)0.048 (2)0.057 (3)0.004 (3)0.002 (3)0.023 (2)
C60.035 (2)0.070 (3)0.040 (2)0.001 (3)0.003 (2)0.018 (2)
C70.0312 (19)0.054 (2)0.029 (2)0.004 (3)0.001 (2)0.0022 (18)
C80.045 (2)0.076 (3)0.025 (2)0.005 (3)0.002 (2)0.001 (2)
C90.050 (3)0.064 (3)0.039 (3)0.005 (3)0.004 (3)0.021 (2)
C100.049 (3)0.043 (2)0.043 (2)0.006 (2)0.003 (2)0.013 (2)
C110.0202 (18)0.036 (2)0.033 (2)0.004 (2)0.000 (2)0.0037 (16)
C120.0229 (17)0.0354 (19)0.0334 (19)0.000 (2)0.004 (2)0.0008 (16)
C130.038 (3)0.028 (2)0.032 (2)0.0022 (19)0.0011 (18)0.0023 (15)
C140.048 (3)0.038 (2)0.031 (2)0.012 (2)0.0047 (19)0.0029 (18)
C150.038 (3)0.032 (2)0.029 (2)0.0049 (19)0.0082 (18)0.0004 (17)
C160.047 (3)0.032 (2)0.048 (2)0.006 (3)0.005 (3)0.0054 (19)
C170.033 (2)0.046 (3)0.049 (3)0.003 (2)0.004 (2)0.003 (2)
C180.0371 (19)0.0310 (19)0.0226 (17)0.003 (3)0.000 (2)0.0036 (15)
C190.034 (2)0.032 (2)0.042 (2)0.0031 (19)0.0046 (18)0.0015 (18)
C200.026 (2)0.045 (2)0.043 (2)0.003 (2)0.0065 (19)0.002 (2)
C210.039 (2)0.036 (2)0.020 (2)0.0016 (18)0.0038 (16)0.0036 (15)
Geometric parameters (Å, º) top
Cd1—N12.343 (3)C4—C121.426 (5)
Cd1—N22.363 (3)C5—C61.347 (6)
Cd1—O12.239 (3)C5—H50.9300
Cd1—O4i2.298 (2)C6—C71.444 (6)
Cd1—O5i2.490 (3)C6—H60.9300
Cd1—O1W2.289 (3)C7—C81.415 (6)
O1—C131.254 (4)C7—C111.413 (5)
O2—C131.249 (5)C8—C91.346 (6)
O4—C211.277 (4)C8—H80.9300
O5—C211.260 (4)C9—C101.400 (6)
Cd1—C21i2.751 (4)C9—H90.9300
N1—C11.334 (4)C10—H100.9300
N1—C121.349 (5)C11—C121.448 (5)
N2—C101.331 (5)C13—C141.520 (5)
N2—C111.368 (5)C14—H14A0.9700
O3—C141.432 (5)C14—H14B0.9700
O3—C151.375 (5)C15—C161.388 (7)
O4—Cd1ii2.298 (2)C15—C201.392 (6)
O5—Cd1ii2.490 (3)C16—C171.384 (6)
O1W—H1W10.85 (4)C16—H160.9300
O1W—H1W20.85 (2)C17—C181.398 (6)
C1—C21.408 (6)C17—H170.9300
C1—H10.9300C18—C191.396 (6)
C2—C31.347 (6)C18—C211.505 (5)
C2—H20.9300C19—C201.386 (5)
C3—C41.410 (5)C19—H190.9300
C3—H30.9300C20—H200.9300
C4—C51.434 (6)C21—Cd1ii2.751 (4)
N1—Cd1—N271.22 (10)C3—C4—C5123.7 (4)
N1—Cd1—O187.61 (11)C3—C4—C12117.1 (4)
N1—Cd1—O4i159.76 (10)C4—C3—H3119.8
N1—Cd1—O5i113.96 (12)C4—C5—H5119.3
N1—Cd1—O1W99.85 (14)C4—C12—C11119.4 (3)
N2—Cd1—O1157.07 (12)C5—C6—C7121.4 (4)
N2—Cd1—O4i91.21 (11)C5—C6—H6119.3
N2—Cd1—O5i90.93 (11)C6—C5—C4121.3 (4)
N2—Cd1—O1W103.83 (11)C6—C5—H5119.3
O1—Cd1—O4i107.72 (12)C7—C6—H6119.3
O1—Cd1—O5i89.74 (10)C7—C8—H8119.7
O1—Cd1—O1W88.03 (11)C7—C11—C12119.5 (3)
O4i—Cd1—O5i54.70 (8)C8—C7—C6124.1 (4)
O4i—Cd1—O1W93.95 (12)C8—C9—C10119.3 (4)
O5i—Cd1—O1W146.00 (12)C8—C9—H9120.3
Cd1—O1W—H1W1139 (3)C9—C8—C7120.6 (4)
Cd1—O1W—H1W2103 (3)C9—C8—H8119.7
N1—Cd1—C21i138.63 (12)C9—C10—H10118.7
N1—C1—C2123.7 (4)C10—N2—Cd1126.2 (3)
N1—C1—H1118.2C10—N2—C11118.5 (3)
N1—C12—C4122.2 (3)C10—C9—H9120.3
N1—C12—C11118.4 (3)C11—N2—Cd1115.2 (2)
N2—Cd1—C21i90.25 (10)C11—C7—C6119.2 (4)
N2—C10—C9122.7 (4)C11—C7—C8116.7 (4)
N2—C10—H10118.7C12—N1—Cd1116.7 (2)
N2—C11—C7122.1 (3)C12—C4—C5119.2 (4)
N2—C11—C12118.4 (3)C13—O1—Cd1125.5 (2)
O1—Cd1—C21i100.57 (11)C13—C14—H14A108.8
O1—C13—C14117.2 (3)C13—C14—H14B108.8
O2—C13—O1128.0 (4)C15—O3—C14120.7 (3)
O2—C13—C14114.8 (4)C15—C16—H16120.3
O3—C14—C13113.9 (3)C15—C20—H20120.0
O3—C14—H14A108.8C16—C15—C20119.8 (4)
O3—C14—H14B108.8C16—C17—C18121.8 (4)
O3—C15—C16113.6 (3)C16—C17—H17119.1
O3—C15—C20126.5 (4)C17—C16—C15119.5 (4)
O4i—Cd1—C21i27.47 (10)C17—C16—H16120.3
O4—C21—Cd1ii56.11 (18)C17—C18—C21120.0 (4)
O4—C21—C18117.8 (3)C18—C17—H17119.1
O5i—Cd1—C21i27.25 (9)C18—C19—H19119.4
O5—C21—Cd1ii64.8 (2)C18—C21—Cd1ii171.9 (3)
O5—C21—O4120.8 (3)C19—C18—C17117.6 (4)
O5—C21—C18121.4 (3)C19—C18—C21122.2 (4)
O1W—Cd1—C21i120.73 (13)C19—C20—C15120.1 (4)
C1—N1—Cd1125.4 (2)C19—C20—H20120.0
C1—N1—C12117.9 (3)C20—C19—C18121.1 (4)
C1—C2—H2120.7C20—C19—H19119.4
C2—C1—H1118.2C21—O4—Cd1ii96.4 (2)
C2—C3—C4120.5 (4)C21—O5—Cd1ii88.0 (2)
C2—C3—H3119.8H1W1—O1W—H1W2111 (4)
C3—C2—C1118.5 (4)H14A—C14—H14B107.7
C3—C2—H2120.7
Cd1—N1—C1—C2178.6 (4)C1—N1—C12—C11179.2 (4)
Cd1—N1—C12—C4179.4 (3)C1—C2—C3—C40.4 (8)
Cd1—N1—C12—C110.5 (6)C2—C3—C4—C5178.7 (5)
Cd1—N2—C10—C9174.2 (4)C2—C3—C4—C121.3 (7)
Cd1—N2—C11—C7175.5 (3)C3—C4—C5—C6179.8 (5)
Cd1—N2—C11—C124.0 (5)C3—C4—C12—N12.5 (7)
Cd1—O1—C13—O20.6 (6)C3—C4—C12—C11178.6 (4)
Cd1—O1—C13—C14179.9 (3)C4—C5—C6—C70.7 (8)
Cd1ii—O4—C21—O53.9 (4)C5—C4—C12—N1177.5 (4)
Cd1ii—O4—C21—C18173.8 (3)C5—C4—C12—C111.4 (7)
Cd1ii—O5—C21—O43.5 (4)C5—C6—C7—C8179.8 (5)
Cd1ii—O5—C21—C18174.0 (3)C5—C6—C7—C110.4 (7)
N1—Cd1—N2—C10178.7 (4)C6—C7—C8—C9177.4 (6)
N1—Cd1—N2—C112.6 (3)C6—C7—C11—N2178.5 (4)
N1—Cd1—O1—C13118.2 (3)C6—C7—C11—C122.1 (7)
N1—C1—C2—C31.1 (8)C7—C8—C9—C101.3 (9)
N2—Cd1—N1—C1177.4 (4)C7—C11—C12—N1176.4 (4)
N2—Cd1—N1—C121.1 (3)C7—C11—C12—C42.6 (7)
N2—Cd1—O1—C13140.4 (3)C8—C7—C11—N20.9 (7)
N2—C11—C12—N13.1 (6)C8—C7—C11—C12178.5 (4)
N2—C11—C12—C4178.0 (4)C8—C9—C10—N20.6 (9)
O1—Cd1—N1—C111.5 (4)C10—N2—C11—C70.9 (6)
O1—Cd1—N1—C12170.0 (3)C10—N2—C11—C12179.7 (4)
O1—Cd1—N2—C10155.1 (3)C11—N2—C10—C91.7 (7)
O1—Cd1—N2—C1120.9 (5)C11—C7—C8—C92.0 (8)
O1—C13—C14—O318.5 (5)C12—C4—C5—C60.2 (8)
O2—C13—C14—O3162.1 (3)C14—O3—C15—C16161.6 (4)
O3—C15—C16—C17173.9 (4)C14—O3—C15—C2022.2 (6)
O3—C15—C20—C19173.4 (4)C15—O3—C14—C1381.8 (4)
O4i—Cd1—N1—C1151.6 (3)C15—C16—C17—C180.2 (6)
O4i—Cd1—N1—C1229.8 (6)C16—C15—C20—C192.5 (6)
O4i—Cd1—N2—C108.9 (4)C16—C17—C18—C192.2 (6)
O4i—Cd1—N2—C11167.1 (3)C16—C17—C18—C21173.0 (4)
O4i—Cd1—O1—C1375.3 (3)C17—C18—C19—C202.3 (6)
O5i—Cd1—N1—C1100.2 (4)C17—C18—C21—O40.9 (5)
O5i—Cd1—N1—C1281.3 (3)C17—C18—C21—O5178.5 (4)
O5i—Cd1—N2—C1063.6 (4)C18—C19—C20—C150.1 (6)
O5i—Cd1—N2—C11112.4 (3)C19—C18—C21—O4174.1 (4)
O5i—Cd1—O1—C13127.8 (3)C19—C18—C21—O53.5 (6)
O1W—Cd1—N1—C176.1 (4)C20—C15—C16—C172.6 (6)
O1W—Cd1—N1—C12102.5 (3)C21i—Cd1—N1—C1114.8 (4)
O1W—Cd1—N2—C1085.5 (4)C21i—Cd1—N1—C1266.6 (4)
O1W—Cd1—N2—C1198.5 (3)C21i—Cd1—N2—C1036.4 (4)
O1W—Cd1—O1—C1318.2 (3)C21i—Cd1—N2—C11139.7 (3)
C12—N1—C1—C20.1 (8)C21i—Cd1—O1—C13102.7 (3)
C1—N1—C12—C41.9 (7)C21—C18—C19—C20172.8 (4)
Symmetry codes: (i) x+1, y+1/2, z+1/2; (ii) x+1, y1/2, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1W1···O5iii0.85 (4)1.93 (4)2.758 (4)166 (5)
O1W—H1W2···O20.85 (2)1.83 (4)2.631 (4)158 (4)
Symmetry code: (iii) x+2, y+1/2, z+1/2.
 

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