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The title compound, [Co(C6H4NO2)2]n, contains chiral two-dimensional layers assembled from Co2+ cations and nicotin­ate anions. The Co2+ cations lie on twofold rotation axes and are coordinated by two N atoms and two carboxyl­ate groups. Each nicotinate anion links two Co2+ cations.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806029400/bi2036sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806029400/bi2036Isup2.hkl
Contains datablock I

CCDC reference: 620658

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.010 Å
  • R factor = 0.061
  • wR factor = 0.173
  • Data-to-parameter ratio = 16.2

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 10
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 26.98 From the CIF: _reflns_number_total 1409 Count of symmetry unique reflns 892 Completeness (_total/calc) 157.96% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 517 Fraction of Friedel pairs measured 0.580 Are heavy atom types Z>Si present yes PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K PLAT791_ALERT_1_G Confirm the Absolute Configuration of C6 = . R
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 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 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: APEX2 (Bruker, 2005); cell refinement: SAINT (Bruker, 2005); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Bruker, 1997); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Poly[di-µ-nicotinato-cobalt(II)] top
Crystal data top
[Co(C6H4NO2)2]Dx = 1.558 Mg m3
Mr = 303.13Mo Kα radiation, λ = 0.71073 Å
Tetragonal, P41212Cell parameters from 3305 reflections
Hall symbol: P 4abw 2nwθ = 2.3–28.9°
a = 7.861 (13) ŵ = 1.34 mm1
c = 20.92 (5) ÅT = 293 K
V = 1293 (4) Å3Block, red
Z = 40.12 × 0.12 × 0.10 mm
F(000) = 612
Data collection top
Bruker APEX2 CCD
diffractometer
1409 independent reflections
Radiation source: fine-focus sealed tube1159 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.070
ω scansθmax = 27.0°, θmin = 2.8°
Absorption correction: multi-scan
(SADABS; Sheldrick, 2003)
h = 49
Tmin = 0.856, Tmax = 0.878k = 103
4309 measured reflectionsl = 2426
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)] = 0.061H-atom parameters constrained
wR(F2) = 0.173 w = 1/[σ2(Fo2) + (0.0895P)2 + 1.6395P]
where P = (Fo2 + 2Fc2)/3
S = 1.07(Δ/σ)max = 0.010
1409 reflectionsΔρmax = 1.02 e Å3
87 parametersΔρmin = 0.69 e Å3
0 restraintsAbsolute structure: Flack (1983), 517 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.07 (7)
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
Co10.31542 (9)0.31542 (9)0.00000.0397 (3)
O11.1392 (6)0.3964 (8)0.0658 (2)0.0748 (16)
O21.0108 (6)0.2950 (8)0.0217 (2)0.0730 (15)
N10.5289 (7)0.3604 (8)0.0590 (3)0.0551 (15)
C10.5173 (10)0.4062 (9)0.1211 (4)0.0634 (19)
H1A0.41000.41360.13960.076*
C20.6582 (9)0.4429 (11)0.1586 (3)0.069 (2)
H2A0.64570.47510.20110.082*
C30.8233 (10)0.4297 (9)0.1301 (3)0.0611 (16)
H3A0.92090.45440.15350.073*
C40.8338 (9)0.3793 (8)0.0670 (3)0.0495 (14)
C50.6874 (8)0.3473 (8)0.0329 (3)0.0511 (14)
H5A0.69700.31540.00980.061*
C61.0059 (8)0.3572 (9)0.0343 (3)0.0550 (15)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0370 (4)0.0370 (4)0.0452 (6)0.0003 (5)0.0062 (4)0.0062 (4)
O10.044 (3)0.101 (4)0.080 (4)0.000 (3)0.002 (3)0.011 (3)
O20.062 (3)0.092 (4)0.066 (3)0.001 (3)0.012 (2)0.021 (3)
N10.046 (3)0.066 (4)0.053 (3)0.003 (2)0.008 (2)0.010 (3)
C10.055 (4)0.074 (5)0.062 (4)0.006 (3)0.015 (3)0.007 (4)
C20.055 (4)0.102 (6)0.049 (4)0.011 (4)0.009 (3)0.018 (4)
C30.062 (4)0.067 (4)0.055 (4)0.001 (4)0.002 (4)0.003 (3)
C40.051 (4)0.047 (3)0.050 (3)0.002 (3)0.004 (3)0.000 (3)
C50.048 (3)0.056 (4)0.049 (3)0.004 (3)0.009 (3)0.006 (3)
C60.049 (4)0.053 (4)0.064 (4)0.004 (3)0.003 (3)0.003 (3)
Geometric parameters (Å, º) top
Co1—N12.113 (6)C1—C21.387 (10)
Co1—O1i2.054 (6)C1—H1A0.93
Co1—O2i2.441 (6)C2—C31.432 (10)
Co1—O1ii2.054 (6)C2—H2A0.93
Co1—N1iii2.113 (6)C3—C41.381 (9)
O1—Co1iv2.054 (6)C3—H3A0.93
O1—C61.276 (8)C4—C51.377 (9)
O2—C61.270 (9)C4—C61.526 (9)
N1—C11.352 (9)C5—H5A0.93
N1—C51.365 (8)
O1ii—Co1—O1i150.1 (3)C2—C1—H1A118.5
O1i—Co1—N195.3 (2)C1—C2—C3118.3 (6)
O1ii—Co1—N1105.0 (2)C1—C2—H2A120.9
N1iii—Co1—N194.3 (3)C3—C2—H2A120.9
O1i—Co1—O2i58.9 (2)C4—C3—C2118.2 (7)
O1ii—Co1—O2i97.8 (2)C4—C3—H3A120.9
N1iii—Co1—O2i96.2 (2)C2—C3—H3A120.9
N1—Co1—O2i153.89 (18)C5—C4—C3119.9 (7)
O1ii—Co1—N1iii95.3 (2)C5—C4—C6119.2 (6)
O1i—Co1—N1iii105.0 (2)C3—C4—C6120.9 (7)
C6—O1—Co1iv97.6 (4)N1—C5—C4122.8 (6)
C1—N1—C5117.8 (6)N1—C5—H5A118.6
C1—N1—Co1123.6 (5)C4—C5—H5A118.6
C5—N1—Co1118.6 (4)O2—C6—O1123.0 (6)
N1—C1—C2123.0 (7)O2—C6—C4119.0 (6)
N1—C1—H1A118.5O1—C6—C4118.0 (6)
Symmetry codes: (i) x1, y, z; (ii) y, x1, z; (iii) y, x, z; (iv) x+1, y, z.
 

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