Download citation
Download citation
link to html
In the title compound, [Cd(C14H9O5)2(C12H10N2)]n, the CdII atom lies at a centre of symmetry and is in a highly distorted octahedral geometry. The 1,2-di-4-pyridyl­ethyl­ene ligand functions as a μ2-bridging ligand to form a zigzag chain. The 4,4′-oxy­dibenzoate(1−) anions protrude on both sides of the chain. O—H...O hydrogen-bond interactions link the chains into a two-dimensional network structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805008007/sj6058sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805008007/sj6058Isup2.hkl
Contains datablock I

CCDC reference: 270546

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.007 Å
  • R factor = 0.056
  • wR factor = 0.123
  • Data-to-parameter ratio = 12.9

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O2 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O3 PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ !
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 30 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 28 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2002); software used to prepare material for publication: SHELXL97.

catena-Poly[[bis[4,4'-oxydibenzoato(1-)]cadmium(II)]-µ-1,2-di-4- pyridylethylene] top
Crystal data top
[Cd(C14H9O5)2(C12H10N2)]F(000) = 1640
Mr = 809.04Dx = 1.562 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 2129 reflections
a = 28.991 (2) Åθ = 2.5–21.7°
b = 5.9448 (5) ŵ = 0.70 mm1
c = 21.5013 (18) ÅT = 298 K
β = 111.848 (2)°Block, colorless
V = 3439.5 (5) Å30.29 × 0.11 × 0.10 mm
Z = 4
Data collection top
Bruker SMART CCD area-detector
diffractometer
3098 independent reflections
Radiation source: fine-focus sealed tube2784 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.033
φ and ω scansθmax = 25.2°, θmin = 1.5°
Absorption correction: multi-scan
(SADABS; Bruker, 2000)
h = 2834
Tmin = 0.823, Tmax = 0.933k = 67
8724 measured reflectionsl = 2518
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.056Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.123H-atom parameters constrained
S = 1.21 w = 1/[σ2(Fo2) + (0.0547P)2 + 3.4154P]
where P = (Fo2 + 2Fc2)/3
3098 reflections(Δ/σ)max < 0.001
241 parametersΔρmax = 0.72 e Å3
0 restraintsΔρmin = 0.43 e Å3
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
xyzUiso*/Ueq
Cd10.00000.25887 (7)0.75000.03475 (18)
O10.05503 (10)0.0172 (5)0.82035 (16)0.0474 (8)
O20.09277 (12)0.2484 (5)0.77676 (19)0.0543 (9)
O30.27054 (13)0.3956 (7)0.94806 (16)0.0666 (11)
O40.40098 (13)1.1278 (7)0.87625 (18)0.0622 (10)
O50.35218 (12)1.0136 (6)0.77396 (17)0.0593 (10)
H50.36661.11380.76220.089*
N10.00193 (12)0.5057 (6)0.67058 (16)0.0350 (8)
C10.03295 (16)0.6807 (7)0.6898 (2)0.0382 (10)
H10.05240.69620.73500.046*
C20.03754 (16)0.8385 (8)0.6460 (2)0.0374 (10)
H20.05990.95680.66170.045*
C30.00902 (15)0.8220 (7)0.5783 (2)0.0334 (9)
C40.02283 (16)0.6394 (8)0.5587 (2)0.0434 (11)
H40.04270.62020.51370.052*
C50.02520 (16)0.4866 (8)0.6052 (2)0.0415 (11)
H5A0.04660.36460.59070.050*
C60.01392 (15)0.9929 (7)0.5322 (2)0.0384 (10)
H60.03871.10040.54970.046*
C70.09383 (15)0.0836 (7)0.8130 (2)0.0333 (9)
C80.14093 (15)0.0444 (7)0.8466 (2)0.0347 (9)
C90.14002 (19)0.2462 (8)0.8785 (3)0.0530 (13)
H90.11010.30090.87890.064*
C100.18327 (19)0.3664 (9)0.9097 (3)0.0555 (13)
H100.18240.50290.93040.067*
C110.22698 (19)0.2851 (8)0.9101 (2)0.0479 (12)
C120.22905 (16)0.0857 (10)0.8794 (3)0.0564 (14)
H120.25930.03090.88010.068*
C130.18552 (16)0.0337 (8)0.8473 (3)0.0516 (13)
H130.18670.16850.82600.062*
C140.29404 (16)0.5316 (8)0.9170 (2)0.0432 (11)
C150.27923 (17)0.5552 (8)0.8486 (2)0.0477 (12)
H150.25270.47240.81970.057*
C160.30462 (18)0.7040 (8)0.8241 (2)0.0454 (12)
H160.29560.71750.77800.054*
C170.34299 (16)0.8334 (8)0.8658 (2)0.0406 (10)
C180.35773 (18)0.8022 (9)0.9339 (3)0.0562 (14)
H180.38440.88430.96280.067*
C190.33382 (18)0.6528 (10)0.9601 (2)0.0566 (14)
H190.34420.63311.00620.068*
C200.36857 (16)1.0069 (8)0.8403 (3)0.0462 (11)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.0370 (3)0.0312 (3)0.0392 (3)0.0000.0179 (2)0.000
O10.0347 (16)0.046 (2)0.065 (2)0.0020 (14)0.0227 (15)0.0103 (16)
O20.0438 (18)0.052 (2)0.071 (2)0.0064 (15)0.0248 (17)0.0229 (18)
O30.066 (2)0.088 (3)0.0368 (19)0.039 (2)0.0084 (17)0.0054 (18)
O40.055 (2)0.068 (3)0.066 (2)0.027 (2)0.0252 (19)0.012 (2)
O50.050 (2)0.071 (3)0.055 (2)0.0182 (18)0.0173 (17)0.0120 (18)
N10.0393 (19)0.034 (2)0.035 (2)0.0013 (16)0.0178 (16)0.0007 (15)
C10.040 (2)0.035 (2)0.037 (2)0.0005 (19)0.012 (2)0.0030 (19)
C20.042 (2)0.032 (2)0.040 (3)0.0073 (19)0.017 (2)0.0060 (19)
C30.031 (2)0.034 (2)0.037 (2)0.0031 (17)0.0149 (19)0.0020 (18)
C40.044 (3)0.047 (3)0.031 (2)0.009 (2)0.004 (2)0.000 (2)
C50.040 (2)0.040 (3)0.044 (3)0.011 (2)0.015 (2)0.006 (2)
C60.038 (2)0.035 (2)0.041 (2)0.0075 (19)0.0143 (18)0.001 (2)
C70.033 (2)0.029 (2)0.039 (2)0.0036 (17)0.0147 (18)0.0071 (19)
C80.038 (2)0.033 (2)0.036 (2)0.0012 (18)0.0166 (19)0.0041 (18)
C90.050 (3)0.047 (3)0.063 (3)0.006 (2)0.021 (3)0.003 (3)
C100.061 (3)0.044 (3)0.061 (3)0.010 (3)0.022 (3)0.012 (3)
C110.054 (3)0.051 (3)0.038 (3)0.019 (2)0.016 (2)0.005 (2)
C120.030 (2)0.071 (4)0.071 (4)0.004 (2)0.021 (2)0.003 (3)
C130.042 (3)0.039 (3)0.072 (3)0.003 (2)0.020 (2)0.011 (2)
C140.041 (2)0.052 (3)0.037 (3)0.010 (2)0.015 (2)0.000 (2)
C150.044 (3)0.055 (3)0.038 (3)0.019 (2)0.009 (2)0.007 (2)
C160.052 (3)0.046 (3)0.038 (3)0.011 (2)0.016 (2)0.004 (2)
C170.034 (2)0.044 (3)0.044 (3)0.005 (2)0.016 (2)0.001 (2)
C180.045 (3)0.068 (4)0.048 (3)0.028 (2)0.008 (2)0.007 (2)
C190.051 (3)0.075 (4)0.035 (3)0.024 (3)0.006 (2)0.004 (3)
C200.038 (2)0.047 (3)0.054 (3)0.003 (2)0.017 (2)0.002 (2)
Geometric parameters (Å, º) top
Cd1—O1i2.258 (3)C5—H5A0.9300
Cd1—O12.258 (3)C6—C6ii1.322 (8)
Cd1—N12.268 (3)C6—H60.9300
Cd1—N1i2.268 (3)C7—C81.494 (6)
Cd1—O22.533 (3)C8—C131.368 (6)
Cd1—O2i2.533 (3)C8—C91.388 (6)
Cd1—C7i2.753 (4)C9—C101.381 (7)
Cd1—C72.753 (4)C9—H90.9300
O1—C71.257 (5)C10—C111.353 (7)
O2—C71.245 (5)C10—H100.9300
O3—C141.380 (5)C11—C121.369 (7)
O3—C111.387 (6)C12—C131.387 (6)
O4—C201.207 (5)C12—H120.9300
O5—C201.326 (6)C13—H130.9300
O5—H50.8200C14—C151.376 (6)
N1—C51.335 (5)C14—C191.383 (6)
N1—C11.336 (5)C15—C161.376 (6)
C1—C21.371 (6)C15—H150.9300
C1—H10.9300C16—C171.375 (6)
C2—C31.384 (6)C16—H160.9300
C2—H20.9300C17—C181.378 (7)
C3—C41.385 (6)C17—C201.488 (6)
C3—C61.462 (6)C18—C191.370 (7)
C4—C51.372 (6)C18—H180.9300
C4—H40.9300C19—H190.9300
O1i—Cd1—O1101.01 (17)C4—C5—H5A118.6
O1i—Cd1—N196.69 (12)C6ii—C6—C3125.4 (5)
O1—Cd1—N1134.96 (11)C6ii—C6—H6117.3
O1i—Cd1—N1i134.96 (11)C3—C6—H6117.3
O1—Cd1—N1i96.69 (12)O2—C7—O1120.7 (4)
N1—Cd1—N1i99.36 (17)O2—C7—C8120.6 (4)
O1i—Cd1—O2124.21 (11)O1—C7—C8118.6 (4)
O1—Cd1—O253.60 (10)O2—C7—Cd166.7 (2)
N1—Cd1—O282.26 (11)O1—C7—Cd154.1 (2)
N1i—Cd1—O299.58 (12)C8—C7—Cd1171.5 (3)
O1i—Cd1—O2i53.60 (10)C13—C8—C9118.7 (4)
O1—Cd1—O2i124.21 (11)C13—C8—C7121.5 (4)
N1—Cd1—O2i99.58 (12)C9—C8—C7119.8 (4)
N1i—Cd1—O2i82.26 (11)C10—C9—C8120.4 (5)
O2—Cd1—O2i177.19 (15)C10—C9—H9119.8
O1i—Cd1—C7i26.79 (11)C8—C9—H9119.8
O1—Cd1—C7i114.27 (11)C11—C10—C9119.8 (5)
N1—Cd1—C7i99.88 (12)C11—C10—H10120.1
N1i—Cd1—C7i108.57 (12)C9—C10—H10120.1
O2—Cd1—C7i150.90 (13)C10—C11—C12121.0 (4)
O2i—Cd1—C7i26.83 (11)C10—C11—O3118.7 (5)
O1i—Cd1—C7114.27 (11)C12—C11—O3120.0 (5)
O1—Cd1—C726.79 (11)C11—C12—C13119.2 (5)
N1—Cd1—C7108.57 (12)C11—C12—H12120.4
N1i—Cd1—C799.88 (12)C13—C12—H12120.4
O2—Cd1—C726.83 (11)C8—C13—C12120.8 (5)
O2i—Cd1—C7150.90 (13)C8—C13—H13119.6
C7i—Cd1—C7135.51 (17)C12—C13—H13119.6
C7—O1—Cd199.1 (3)C15—C14—O3124.2 (4)
C7—O2—Cd186.5 (2)C15—C14—C19120.9 (4)
C14—O3—C11119.9 (3)O3—C14—C19114.8 (4)
C20—O5—H5109.5C16—C15—C14118.4 (4)
C5—N1—C1117.2 (4)C16—C15—H15120.8
C5—N1—Cd1124.5 (3)C14—C15—H15120.8
C1—N1—Cd1118.3 (3)C17—C16—C15121.9 (4)
N1—C1—C2123.2 (4)C17—C16—H16119.0
N1—C1—H1118.4C15—C16—H16119.0
C2—C1—H1118.4C16—C17—C18118.3 (4)
C1—C2—C3120.1 (4)C16—C17—C20122.8 (4)
C1—C2—H2120.0C18—C17—C20119.0 (4)
C3—C2—H2120.0C19—C18—C17121.3 (4)
C2—C3—C4116.4 (4)C19—C18—H18119.3
C2—C3—C6119.5 (4)C17—C18—H18119.3
C4—C3—C6124.1 (4)C18—C19—C14119.0 (5)
C5—C4—C3120.4 (4)C18—C19—H19120.5
C5—C4—H4119.8C14—C19—H19120.5
C3—C4—H4119.8O4—C20—O5123.6 (5)
N1—C5—C4122.8 (4)O4—C20—C17123.6 (5)
N1—C5—H5A118.6O5—C20—C17112.8 (4)
Symmetry codes: (i) x, y, z+3/2; (ii) x, y2, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O5—H5···O2iii0.821.872.652 (4)159
Symmetry code: (iii) x+1/2, y+3/2, z+3/2.
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds