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The title compound, [Cd(C6H4NO2)2]n, is a two-dimensional coordination polymer, which consists of CdII atoms and bridging nicotinate anions. The Cd atom is coordinated in a highly distorted CdO4N2 octahedron by two chelating carboxyl­ate groups and two cis pyridyl groups.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805014698/ob6513sup1.cif
Contains datablocks I, Cd

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805014698/ob6513Isup2.hkl
Contains datablock I

CCDC reference: 274603

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.008 Å
  • R factor = 0.037
  • wR factor = 0.130
  • Data-to-parameter ratio = 13.2

checkCIF/PLATON results

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Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.96 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 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O4
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 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 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1999); 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, 1998); software used to prepare material for publication: SHELXL97.

Poly[bis(µ-3-pyridinecarboxylato-κ3N,O:O')cadmium(II)] top
Crystal data top
[Zn(C6H4NO2)2]F(000) = 696
Mr = 356.60Dx = 1.969 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 4560 reflections
a = 12.454 (5) Åθ = 3.1–26.0°
b = 7.807 (2) ŵ = 1.83 mm1
c = 12.825 (5) ÅT = 293 K
β = 105.269 (5)°Polyhedron, colorless
V = 1203.0 (7) Å30.22 × 0.16 × 0.12 mm
Z = 4
Data collection top
Bruker SMART CCD area-detector
diffractometer
2278 independent reflections
Radiation source: fine-focus sealed tube2123 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.035
φ and ω scansθmax = 26.0°, θmin = 3.1°
Absorption correction: multi-scan
(SADABS; Blessing, 1995)
h = 1515
Tmin = 0.696, Tmax = 0.803k = 99
5157 measured reflectionsl = 915
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)] = 0.037Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.130H-atom parameters constrained
S = 1.21 w = 1/[σ2(Fo2) + 5.4598P]
where P = (Fo2 + 2Fc2)/3
2278 reflections(Δ/σ)max = 0.001
172 parametersΔρmax = 1.03 e Å3
0 restraintsΔρmin = 0.68 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
Cd10.83929 (3)0.12460 (5)0.61397 (3)0.02047 (17)
O10.8950 (4)0.1524 (5)0.6144 (4)0.0316 (10)
O20.8115 (4)0.0577 (5)0.4510 (3)0.0386 (11)
O30.9787 (4)0.2436 (7)0.7522 (3)0.0443 (13)
O40.8330 (4)0.1365 (6)0.8003 (3)0.0389 (12)
N10.8610 (4)0.6573 (6)0.4982 (4)0.0231 (10)
N21.1498 (4)0.3222 (6)1.0731 (4)0.0236 (10)
C10.8565 (5)0.1755 (7)0.5153 (4)0.0227 (11)
C20.8559 (5)0.3514 (7)0.4683 (4)0.0187 (11)
C30.8677 (4)0.4947 (7)0.5366 (4)0.0194 (10)
H30.88050.47750.61060.023*
C40.8502 (5)0.6807 (8)0.3923 (5)0.0263 (12)
H40.84910.79220.36650.032*
C50.8407 (5)0.5465 (8)0.3195 (4)0.0281 (13)
H50.83300.56790.24660.034*
C60.8431 (5)0.3785 (7)0.3580 (4)0.0205 (11)
H60.83620.28610.31090.025*
C70.9279 (5)0.2044 (7)0.8218 (4)0.0241 (12)
C80.9845 (5)0.2401 (7)0.9391 (4)0.0233 (11)
C91.0941 (5)0.3015 (7)0.9689 (4)0.0242 (12)
H91.12910.32860.91530.029*
C101.1010 (5)0.2814 (8)1.1506 (4)0.0273 (13)
H101.14140.29111.22250.033*
C110.9913 (5)0.2246 (9)1.1270 (5)0.0318 (14)
H110.95710.20411.18210.038*
C120.9340 (5)0.1993 (8)1.0202 (5)0.0280 (12)
H120.86200.15531.00290.034*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.0259 (3)0.0180 (3)0.0131 (2)0.00105 (13)0.00268 (18)0.00039 (12)
O10.044 (3)0.021 (2)0.028 (2)0.0038 (18)0.0063 (19)0.0052 (17)
O20.069 (3)0.017 (2)0.023 (2)0.012 (2)0.000 (2)0.0065 (17)
O30.047 (3)0.068 (3)0.016 (2)0.021 (3)0.004 (2)0.008 (2)
O40.029 (3)0.061 (3)0.020 (2)0.007 (2)0.0059 (19)0.003 (2)
N10.033 (3)0.016 (2)0.019 (2)0.003 (2)0.004 (2)0.0005 (18)
N20.019 (2)0.029 (3)0.019 (2)0.006 (2)0.0012 (18)0.001 (2)
C10.033 (3)0.014 (2)0.023 (3)0.001 (2)0.010 (2)0.002 (2)
C20.022 (3)0.019 (3)0.014 (2)0.001 (2)0.002 (2)0.0007 (19)
C30.022 (3)0.021 (3)0.011 (2)0.001 (2)0.0027 (19)0.0017 (19)
C40.032 (3)0.024 (3)0.022 (3)0.002 (2)0.006 (2)0.005 (2)
C50.042 (3)0.024 (3)0.018 (3)0.006 (3)0.008 (2)0.006 (2)
C60.024 (3)0.019 (3)0.017 (3)0.000 (2)0.003 (2)0.0000 (19)
C70.024 (3)0.027 (3)0.016 (3)0.006 (2)0.005 (2)0.002 (2)
C80.025 (3)0.025 (3)0.015 (2)0.004 (2)0.002 (2)0.002 (2)
C90.029 (3)0.027 (3)0.014 (2)0.007 (2)0.001 (2)0.005 (2)
C100.033 (3)0.033 (3)0.013 (2)0.005 (2)0.000 (2)0.003 (2)
C110.029 (3)0.045 (4)0.022 (3)0.007 (3)0.008 (2)0.005 (3)
C120.015 (3)0.031 (3)0.036 (3)0.001 (2)0.003 (2)0.004 (3)
Geometric parameters (Å, º) top
Cd1—O12.271 (4)C2—C61.397 (7)
Cd1—N2i2.316 (5)C2—C31.404 (7)
Cd1—N1ii2.321 (5)C3—H30.9300
Cd1—O32.324 (4)C4—C51.387 (8)
Cd1—O42.414 (5)C4—H40.9300
Cd1—O22.476 (4)C5—C61.400 (8)
O1—C11.248 (7)C5—H50.9300
O2—C11.264 (7)C6—H60.9300
O3—C71.260 (7)C7—C81.510 (7)
O4—C71.257 (7)C8—C121.387 (8)
N1—C41.341 (7)C8—C91.402 (8)
N1—C31.357 (7)C9—H90.9300
N1—Cd1iii2.321 (5)C10—C111.392 (9)
N2—C101.334 (7)C10—H100.9300
N2—C91.344 (7)C11—C121.382 (8)
N2—Cd1iv2.316 (5)C11—H110.9300
C1—C21.499 (7)C12—H120.9300
O1—Cd1—N2i117.64 (18)O2—C1—C2116.8 (5)
O1—Cd1—N1ii127.80 (16)O1—C1—Cd156.9 (3)
N2i—Cd1—N1ii90.39 (18)O2—C1—Cd166.3 (3)
O1—Cd1—O3102.28 (19)C2—C1—Cd1172.5 (4)
N2i—Cd1—O3127.78 (18)C6—C2—C3118.5 (5)
N1ii—Cd1—O390.32 (18)C6—C2—C1122.2 (5)
O1—Cd1—O497.13 (16)C3—C2—C1119.4 (5)
N2i—Cd1—O485.42 (16)N1—C3—C2122.2 (5)
N1ii—Cd1—O4130.15 (16)N1—C3—H3118.9
O3—Cd1—O456.05 (16)C2—C3—H3118.9
O1—Cd1—O255.21 (15)N1—C4—C5123.1 (5)
N2i—Cd1—O290.25 (17)N1—C4—H4118.4
N1ii—Cd1—O284.00 (15)C5—C4—H4118.4
O3—Cd1—O2141.66 (18)C4—C5—C6118.7 (5)
O4—Cd1—O2145.50 (16)C4—C5—H5120.6
O1—Cd1—C7100.01 (17)C6—C5—H5120.6
N2i—Cd1—C7108.17 (17)C2—C6—C5119.0 (5)
N1ii—Cd1—C7112.32 (17)C2—C6—H6120.5
O3—Cd1—C728.08 (16)C5—C6—H6120.5
O4—Cd1—C728.01 (17)O4—C7—O3124.5 (5)
O2—Cd1—C7154.67 (16)O4—C7—C8117.4 (5)
O1—Cd1—C127.39 (16)O3—C7—C8118.1 (5)
N2i—Cd1—C1104.58 (18)O4—C7—Cd164.4 (3)
N1ii—Cd1—C1107.44 (16)O3—C7—Cd160.2 (3)
O3—Cd1—C1124.72 (19)C8—C7—Cd1175.8 (4)
O4—Cd1—C1121.69 (17)C12—C8—C9118.4 (5)
O2—Cd1—C127.85 (16)C12—C8—C7121.3 (5)
C7—Cd1—C1127.34 (17)C9—C8—C7120.0 (5)
C1—O1—Cd195.8 (3)N2—C9—C8121.6 (5)
C1—O2—Cd185.9 (3)N2—C9—H9119.2
C7—O3—Cd191.7 (4)C8—C9—H9119.2
C7—O4—Cd187.6 (3)N2—C10—C11121.9 (5)
C4—N1—C3118.4 (5)N2—C10—H10119.0
C4—N1—Cd1iii123.4 (4)C11—C10—H10119.0
C3—N1—Cd1iii117.4 (3)C12—C11—C10118.8 (5)
C10—N2—C9119.7 (5)C12—C11—H11120.6
C10—N2—Cd1iv120.8 (4)C10—C11—H11120.6
C9—N2—Cd1iv118.4 (4)C11—C12—C8119.5 (5)
O1—C1—O2123.0 (5)C11—C12—H12120.2
O1—C1—C2120.1 (5)C8—C12—H12120.2
Symmetry codes: (i) x1/2, y+1/2, z1/2; (ii) x, y+1, z; (iii) x, y1, z; (iv) x+1/2, y+1/2, z+1/2.
 

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