Poly[di-μ-nicotinato-cobalt(II)]

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.

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

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Computing details

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)]

Crystal data

[Co(C6H4NO2)2]	Dx = 1.558 Mg m^−3
Mr = 303.13	Mo Kα radiation, λ = 0.71073 Å
Tetragonal, P41212	Cell parameters from 3305 reflections
Hall symbol: P 4abw 2nw	θ = 2.3–28.9°
a = 7.861 (13) Å	µ = 1.34 mm^−1
c = 20.92 (5) Å	T = 293 K
V = 1293 (4) Å^3	Block, red
Z = 4	0.12 × 0.12 × 0.10 mm
F(000) = 612

Data collection

Bruker APEX2 CCD diffractometer	1409 independent reflections
Radiation source: fine-focus sealed tube	1159 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.070
ω scans	θmax = 27.0°, θmin = 2.8°
Absorption correction: multi-scan (SADABS; Sheldrick, 2003)	h = −4→9
Tmin = 0.856, Tmax = 0.878	k = −10→3
4309 measured reflections	l = −24→26

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.061	H-atom parameters constrained
wR(F^2) = 0.173	w = 1/[σ^2(Fo^2) + (0.0895P)^2 + 1.6395P] where P = (Fo^2 + 2Fc^2)/3
S = 1.07	(Δ/σ)max = 0.010
1409 reflections	Δρmax = 1.02 e Å^−3
87 parameters	Δρmin = −0.69 e Å^−3
0 restraints	Absolute structure: Flack (1983), 517 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: −0.07 (7)

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Co1	0.31542 (9)	0.31542 (9)	0.0000	0.0397 (3)
O1	1.1392 (6)	0.3964 (8)	0.0658 (2)	0.0748 (16)
O2	1.0108 (6)	0.2950 (8)	−0.0217 (2)	0.0730 (15)
N1	0.5289 (7)	0.3604 (8)	0.0590 (3)	0.0551 (15)
C1	0.5173 (10)	0.4062 (9)	0.1211 (4)	0.0634 (19)
H1A	0.4100	0.4136	0.1396	0.076*
C2	0.6582 (9)	0.4429 (11)	0.1586 (3)	0.069 (2)
H2A	0.6457	0.4751	0.2011	0.082*
C3	0.8233 (10)	0.4297 (9)	0.1301 (3)	0.0611 (16)
H3A	0.9209	0.4544	0.1535	0.073*
C4	0.8338 (9)	0.3793 (8)	0.0670 (3)	0.0495 (14)
C5	0.6874 (8)	0.3473 (8)	0.0329 (3)	0.0511 (14)
H5A	0.6970	0.3154	−0.0098	0.061*
C6	1.0059 (8)	0.3572 (9)	0.0343 (3)	0.0550 (15)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.0370 (4)	0.0370 (4)	0.0452 (6)	−0.0003 (5)	0.0062 (4)	−0.0062 (4)
O1	0.044 (3)	0.101 (4)	0.080 (4)	0.000 (3)	0.002 (3)	−0.011 (3)
O2	0.062 (3)	0.092 (4)	0.066 (3)	−0.001 (3)	0.012 (2)	−0.021 (3)
N1	0.046 (3)	0.066 (4)	0.053 (3)	−0.003 (2)	0.008 (2)	−0.010 (3)
C1	0.055 (4)	0.074 (5)	0.062 (4)	−0.006 (3)	0.015 (3)	−0.007 (4)
C2	0.055 (4)	0.102 (6)	0.049 (4)	−0.011 (4)	0.009 (3)	−0.018 (4)
C3	0.062 (4)	0.067 (4)	0.055 (4)	−0.001 (4)	0.002 (4)	−0.003 (3)
C4	0.051 (4)	0.047 (3)	0.050 (3)	0.002 (3)	0.004 (3)	0.000 (3)
C5	0.048 (3)	0.056 (4)	0.049 (3)	0.004 (3)	0.009 (3)	−0.006 (3)
C6	0.049 (4)	0.053 (4)	0.064 (4)	0.004 (3)	0.003 (3)	0.003 (3)

Geometric parameters (Å, º)

Co1—N1	2.113 (6)	C1—C2	1.387 (10)
Co1—O1^i	2.054 (6)	C1—H1A	0.93
Co1—O2^i	2.441 (6)	C2—C3	1.432 (10)
Co1—O1^ii	2.054 (6)	C2—H2A	0.93
Co1—N1^iii	2.113 (6)	C3—C4	1.381 (9)
O1—Co1^iv	2.054 (6)	C3—H3A	0.93
O1—C6	1.276 (8)	C4—C5	1.377 (9)
O2—C6	1.270 (9)	C4—C6	1.526 (9)
N1—C1	1.352 (9)	C5—H5A	0.93
N1—C5	1.365 (8)
O1^ii—Co1—O1^i	150.1 (3)	C2—C1—H1A	118.5
O1^i—Co1—N1	95.3 (2)	C1—C2—C3	118.3 (6)
O1^ii—Co1—N1	105.0 (2)	C1—C2—H2A	120.9
N1^iii—Co1—N1	94.3 (3)	C3—C2—H2A	120.9
O1^i—Co1—O2^i	58.9 (2)	C4—C3—C2	118.2 (7)
O1^ii—Co1—O2^i	97.8 (2)	C4—C3—H3A	120.9
N1^iii—Co1—O2^i	96.2 (2)	C2—C3—H3A	120.9
N1—Co1—O2^i	153.89 (18)	C5—C4—C3	119.9 (7)
O1^ii—Co1—N1^iii	95.3 (2)	C5—C4—C6	119.2 (6)
O1^i—Co1—N1^iii	105.0 (2)	C3—C4—C6	120.9 (7)
C6—O1—Co1^iv	97.6 (4)	N1—C5—C4	122.8 (6)
C1—N1—C5	117.8 (6)	N1—C5—H5A	118.6
C1—N1—Co1	123.6 (5)	C4—C5—H5A	118.6
C5—N1—Co1	118.6 (4)	O2—C6—O1	123.0 (6)
N1—C1—C2	123.0 (7)	O2—C6—C4	119.0 (6)
N1—C1—H1A	118.5	O1—C6—C4	118.0 (6)

Symmetry codes: (i) x−1, y, z; (ii) y, x−1, −z; (iii) y, x, −z; (iv) x+1, y, z.