Poly[(μ3-pyridine-4-carboxyl-ato-κ(3) O:O':N)(pyridin-1-ium-4-carboxyl-ato-κO)(thio-cyanato-κN)cobalt(II)].

In the title compound, [Co(C6H5NO2)(NCS)(C6H4NO2)] n , the Co(2+) cation is coordinated by one N and two O atoms of three bridging pyridine-4-carboxyl-ate anions, one O atom of one zwitterionic pyridinium-4-carboxyl-ate ligand and one terminal N-bonding thio-cyanate anion within a distorted N2O3 trigonal bipyramid. The bridging coordination mode of the ligands leads to the formation of layers parallel to (-101). N-H⋯O hydrogen-bonding inter-actions within the layers and S⋯S contacts of 3.257 (3) Å between the layers lead to the cohesion of the structure.

Related literature

For general background information on the synthesis and properties of transition metal–thio­cyanate coordination polymers, see: Boeckmann & Näther (2010 ▶, 2011 ▶); Wöhlert et al. (2011 ▶).

Experimental

Crystal data

[Co(C6H5NO2)(NCS)(C6H4NO2)]

M = 362.22

Monoclinic,

a = 8.7857 (7) Å

b = 13.5401 (8) Å

c = 12.2054 (9) Å

β = 95.740 (6)°

V = 1444.67 (18) Å3

Z = 4

Mo Kα radiation

μ = 1.35 mm−1

T = 293 K

0.18 × 0.13 × 0.04 mm

Data collection

Stoe IPDS-2 diffractometer

Absorption correction: numerical (X-SHAPE and X-RED32; Stoe & Cie, 2008 ▶) T min = 0.808, T max = 0.954

12489 measured reflections

2844 independent reflections

2353 reflections with I > 2σ(I)

R int = 0.041

Refinement

R[F 2 > 2σ(F 2)] = 0.045

wR(F 2) = 0.098

S = 1.13

2844 reflections

199 parameters

H-atom parameters constrained

Δρmax = 0.46 e Å−3

Δρmin = −0.39 e Å−3

Data collection: X-AREA (Stoe & Cie, 2008 ▶); cell refinement: X-AREA; data reduction: X-AREA; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: XP in SHELXTL (Sheldrick, 2008 ▶) and DIAMOND (Brandenburg, 2011 ▶); software used to prepare material for publication: publCIF (Westrip, 2010 ▶).

Click here for additional data file.

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536812044431/wm2684sup1.cif

Click here for additional data file.

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812044431/wm2684Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[Co(C6H5NO2)(NCS)(C6H4NO2)]	F(000) = 732
Mr = 362.22	Dx = 1.665 Mg m−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 12489 reflections
a = 8.7857 (7) Å	θ = 2.3–26.0°
b = 13.5401 (8) Å	µ = 1.35 mm−1
c = 12.2054 (9) Å	T = 293 K
β = 95.740 (6)°	Block, pink
V = 1444.67 (18) Å3	0.18 × 0.13 × 0.04 mm
Z = 4

Stoe IPDS-2 diffractometer	2844 independent reflections
Radiation source: fine-focus sealed tube	2353 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.041
ω scans	θmax = 26.0°, θmin = 2.3°
Absorption correction: numerical (X-SHAPE and X-RED32; Stoe & Cie, 2008)	h = −9→10
Tmin = 0.808, Tmax = 0.954	k = −16→16
12489 measured reflections	l = −15→15

Refinement on F2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.045	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.098	H-atom parameters constrained
S = 1.13	w = 1/[σ2(Fo2) + (0.0434P)2 + 0.689P] where P = (Fo2 + 2Fc2)/3
2844 reflections	(Δ/σ)max < 0.001
199 parameters	Δρmax = 0.46 e Å−3
0 restraints	Δρmin = −0.39 e Å−3

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 > 2sigma(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.

	x	y	z	Uiso*/Ueq
Co1	0.55767 (5)	0.54579 (3)	0.37683 (3)	0.04212 (15)
N1	0.6768 (4)	0.5335 (2)	0.2453 (3)	0.0650 (8)
C1	0.7529 (4)	0.5189 (3)	0.1751 (3)	0.0569 (9)
S1	0.85857 (16)	0.50015 (10)	0.07668 (11)	0.0870 (4)
O11	0.7180 (4)	0.3217 (2)	0.3482 (2)	0.0961 (12)
N11	1.0561 (4)	0.2118 (2)	0.6656 (2)	0.0602 (8)
H1N	1.1155	0.1797	0.7133	0.072*
C11	1.0285 (5)	0.3058 (3)	0.6833 (3)	0.0691 (11)
H11	1.0737	0.3363	0.7467	0.083*
O12	0.7060 (4)	0.44642 (18)	0.4654 (2)	0.0746 (9)
C12	0.9336 (5)	0.3592 (3)	0.6092 (3)	0.0626 (10)
H12	0.9141	0.4255	0.6219	0.075*
C13	0.8682 (4)	0.3134 (2)	0.5164 (3)	0.0472 (8)
C14	0.9021 (6)	0.2159 (3)	0.4995 (3)	0.0731 (13)
H14	0.8619	0.1840	0.4356	0.088*
C15	0.9951 (6)	0.1659 (3)	0.5768 (3)	0.0797 (14)
H15	1.0155	0.0993	0.5667	0.096*
C16	0.7540 (5)	0.3656 (3)	0.4352 (3)	0.0585 (10)
N21	0.0790 (3)	0.15794 (17)	0.20950 (19)	0.0409 (6)
C21	0.1656 (4)	0.1340 (2)	0.3023 (3)	0.0541 (9)
H21	0.1687	0.0682	0.3243	0.065*
O21	0.3758 (3)	0.35997 (15)	0.50108 (16)	0.0480 (5)
O22	0.3902 (3)	0.44629 (15)	0.34512 (17)	0.0468 (5)
C22	0.2501 (4)	0.2017 (2)	0.3666 (3)	0.0525 (9)
H22	0.3069	0.1817	0.4311	0.063*
C23	0.2502 (4)	0.2995 (2)	0.3350 (2)	0.0392 (7)
C24	0.1599 (4)	0.3245 (2)	0.2392 (3)	0.0520 (8)
H24	0.1560	0.3896	0.2146	0.062*
C25	0.0765 (4)	0.2528 (2)	0.1808 (3)	0.0503 (8)
H25	0.0149	0.2714	0.1177	0.060*
C26	0.3462 (4)	0.3749 (2)	0.3992 (2)	0.0397 (7)

	U11	U22	U33	U12	U13	U23
Co1	0.0532 (3)	0.0318 (2)	0.0380 (2)	−0.00216 (19)	−0.01220 (16)	−0.00046 (16)
N1	0.061 (2)	0.0587 (18)	0.076 (2)	0.0046 (16)	0.0107 (17)	−0.0018 (16)
C1	0.055 (2)	0.0454 (18)	0.070 (2)	−0.0019 (16)	0.0022 (19)	−0.0096 (16)
S1	0.0904 (9)	0.0886 (8)	0.0864 (8)	−0.0032 (7)	0.0312 (7)	−0.0235 (7)
O11	0.144 (3)	0.0572 (16)	0.0716 (18)	0.0320 (18)	−0.066 (2)	−0.0231 (14)
N11	0.0593 (19)	0.0640 (19)	0.0532 (17)	0.0088 (15)	−0.0147 (14)	0.0118 (14)
C11	0.078 (3)	0.066 (2)	0.056 (2)	−0.016 (2)	−0.031 (2)	0.0079 (18)
O12	0.100 (2)	0.0499 (14)	0.0645 (15)	0.0289 (14)	−0.0373 (15)	−0.0134 (12)
C12	0.077 (3)	0.0465 (18)	0.058 (2)	−0.0028 (18)	−0.0265 (19)	−0.0022 (15)
C13	0.0520 (19)	0.0437 (16)	0.0430 (16)	0.0054 (14)	−0.0095 (14)	−0.0023 (13)
C14	0.105 (3)	0.057 (2)	0.049 (2)	0.030 (2)	−0.031 (2)	−0.0147 (17)
C15	0.109 (4)	0.063 (2)	0.061 (2)	0.037 (2)	−0.023 (2)	−0.0084 (19)
C16	0.072 (2)	0.0440 (18)	0.0532 (19)	0.0084 (17)	−0.0277 (17)	−0.0045 (15)
N21	0.0492 (15)	0.0369 (13)	0.0350 (12)	−0.0022 (11)	−0.0040 (11)	−0.0004 (10)
C21	0.080 (2)	0.0332 (15)	0.0446 (17)	−0.0082 (15)	−0.0168 (16)	0.0043 (13)
O21	0.0702 (15)	0.0338 (10)	0.0367 (11)	−0.0032 (10)	−0.0108 (10)	−0.0008 (8)
O22	0.0565 (13)	0.0368 (11)	0.0444 (11)	−0.0065 (10)	−0.0086 (10)	0.0029 (9)
C22	0.076 (2)	0.0396 (16)	0.0373 (15)	−0.0055 (16)	−0.0168 (15)	0.0026 (12)
C23	0.0497 (18)	0.0340 (14)	0.0324 (14)	−0.0022 (13)	−0.0037 (13)	−0.0027 (11)
C24	0.066 (2)	0.0332 (15)	0.0518 (18)	−0.0011 (14)	−0.0194 (16)	0.0025 (13)
C25	0.063 (2)	0.0376 (16)	0.0458 (17)	0.0009 (15)	−0.0183 (15)	−0.0002 (13)
C26	0.0462 (17)	0.0309 (14)	0.0402 (15)	0.0021 (12)	−0.0054 (13)	−0.0014 (11)

Co1—O22	2.004 (2)	C14—C15	1.364 (5)
Co1—O21i	2.004 (2)	C14—H14	0.9300
Co1—N1	2.010 (4)	C15—H15	0.9300
Co1—O12	2.097 (2)	N21—C25	1.331 (4)
Co1—N21ii	2.146 (2)	N21—C21	1.339 (4)
N1—C1	1.155 (5)	N21—Co1iii	2.146 (2)
C1—S1	1.610 (4)	C21—C22	1.376 (4)
O11—C16	1.230 (4)	C21—H21	0.9300
N11—C15	1.316 (5)	O21—C26	1.261 (3)
N11—C11	1.318 (5)	O21—Co1i	2.004 (2)
N11—H1N	0.8600	O22—C26	1.253 (3)
C11—C12	1.373 (5)	C22—C23	1.379 (4)
C11—H11	0.9300	C22—H22	0.9300
O12—C16	1.242 (4)	C23—C24	1.388 (4)
C12—C13	1.366 (4)	C23—C26	1.495 (4)
C12—H12	0.9300	C24—C25	1.373 (4)
C13—C14	1.374 (5)	C24—H24	0.9300
C13—C16	1.514 (4)	C25—H25	0.9300
O22—Co1—O21i	136.53 (10)	N11—C15—H15	119.9
O22—Co1—N1	102.78 (12)	C14—C15—H15	119.9
O21i—Co1—N1	120.67 (12)	O11—C16—O12	128.1 (3)
O22—Co1—O12	94.28 (10)	O11—C16—C13	115.8 (3)
O21i—Co1—O12	84.54 (9)	O12—C16—C13	116.0 (3)
N1—Co1—O12	90.72 (13)	C25—N21—C21	116.7 (3)
O22—Co1—N21ii	90.97 (9)	C25—N21—Co1iii	124.0 (2)
O21i—Co1—N21ii	91.26 (9)	C21—N21—Co1iii	119.1 (2)
N1—Co1—N21ii	88.66 (12)	N21—C21—C22	123.3 (3)
O12—Co1—N21ii	174.71 (11)	N21—C21—H21	118.3
C1—N1—Co1	173.2 (3)	C22—C21—H21	118.3
N1—C1—S1	179.2 (4)	C26—O21—Co1i	130.33 (18)
C15—N11—C11	121.6 (3)	C26—O22—Co1	132.53 (19)
C15—N11—H1N	119.2	C21—C22—C23	119.7 (3)
C11—N11—H1N	119.2	C21—C22—H22	120.1
N11—C11—C12	120.6 (3)	C23—C22—H22	120.1
N11—C11—H11	119.7	C22—C23—C24	117.0 (3)
C12—C11—H11	119.7	C22—C23—C26	121.7 (3)
C16—O12—Co1	128.6 (2)	C24—C23—C26	121.4 (3)
C13—C12—C11	119.0 (3)	C25—C24—C23	119.7 (3)
C13—C12—H12	120.5	C25—C24—H24	120.2
C11—C12—H12	120.5	C23—C24—H24	120.2
C12—C13—C14	118.7 (3)	N21—C25—C24	123.5 (3)
C12—C13—C16	121.8 (3)	N21—C25—H25	118.2
C14—C13—C16	119.4 (3)	C24—C25—H25	118.2
C15—C14—C13	119.8 (3)	O22—C26—O21	126.8 (3)
C15—C14—H14	120.1	O22—C26—C23	116.0 (2)
C13—C14—H14	120.1	O21—C26—C23	117.2 (3)
N11—C15—C14	120.1 (4)

D—H···A	D—H	H···A	D···A	D—H···A
N11—H1N···O11iv	0.86	1.80	2.561 (4)	147

Table 1

Selected bond lengths (Å)

Co1—O22	2.004 (2)
Co1—O21i	2.004 (2)
Co1—N1	2.010 (4)
Co1—O12	2.097 (2)
Co1—N21ii	2.146 (2)

Symmetry codes: (i) ; (ii) .

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N11—H1N⋯O11iii	0.86	1.80	2.561 (4)	147

Symmetry code: (iii) .