catena-Poly[[bis-(methanol-κO)bis-(thio-cyanato-κN)cobalt(II)]-μ-1,3-bis-(pyridin-4-yl)propane-κN,N'].

The asymmetric unit of the title compound, [Co(NCS)(2)(C(13)H(14)N(2))(CH(3)OH)(2)], consists of one cobalt(II) cation located on a center of inversion, one half of a 1,3-bis-(pyridin-4-yl)propane ligand located on a twofold rotation axis, as well as one thio-cyanate anion and one methanol mol-ecule in general positions. The cobalt(II) cation is coordinated by two terminal N-bonded thio-cyanate anions and two N-bonded 1,3-bis-(pyridin-4-yl)propane ligands, as well as two O atoms of methanol mol-ecules in a slightly distorted octa-hedral coordination mode. Adjacent cations are connected into chains parallel to [10[Formula: see text]] by the bridging 1,3-bis-(pyridin-4-yl)propane ligands. These chains are connected through inter-molecular O-H⋯S hydrogen bonds between the methanol hy-droxy group and the terminal S atom of the thio-cyanate anion.

Related literature

For related structures, see: Merz et al. (2004 ▶). For background literature for this work, see: Boeckmann & Näther (2010 ▶); Wöhlert et al. (2011 ▶); Wriedt et al. (2009 ▶). For a description of the Cambridge Structural Database, see: Allen (2002 ▶).

Experimental

Crystal data

[Co(NCS)2(C13H14N2)(CH4O)2]

M = 437.44

Monoclinic,

a = 20.5440 (12) Å

b = 7.5708 (3) Å

c = 13.4274 (7) Å

β = 95.176 (5)°

V = 2079.91 (18) Å3

Z = 4

Mo Kα radiation

μ = 1.04 mm−1

T = 293 K

0.12 × 0.02 × 0.02 mm

Data collection

Stoe IPDS-2 diffractometer

Absorption correction: numerical (X-SHAPE and X-RED32; Stoe & Cie, 2008 ▶) T min = 0.971, T max = 0.983

7860 measured reflections

2463 independent reflections

2105 reflections with I > 2σ(I)

R int = 0.021

Refinement

R[F 2 > 2σ(F 2)] = 0.035

wR(F 2) = 0.081

S = 1.05

2463 reflections

125 parameters

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.25 e Å−3

Δρmin = −0.25 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, 2010 ▶); software used to prepare material for publication: XCIF in SHELXTL.

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536812000499/wm2581sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812000499/wm2581Isup2.hkl

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

[Co(NCS)2(C13H14N2)(CH4O)2]	F(000) = 908
Mr = 437.44	Dx = 1.397 Mg m−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 7860 reflections
a = 20.5440 (12) Å	θ = 2.9–28.0°
b = 7.5708 (3) Å	µ = 1.04 mm−1
c = 13.4274 (7) Å	T = 293 K
β = 95.176 (5)°	Block, light-green
V = 2079.91 (18) Å3	0.12 × 0.02 × 0.02 mm
Z = 4

Stoe IPDS-2 diffractometer	2463 independent reflections
Radiation source: fine-focus sealed tube	2105 reflections with I > 2σ(I)
graphite	Rint = 0.021
ω scans	θmax = 28.0°, θmin = 2.9°
Absorption correction: numerical (X-SHAPE and X-RED32; Stoe & Cie, 2008)	h = −26→26
Tmin = 0.971, Tmax = 0.983	k = −9→9
7860 measured reflections	l = −17→17

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)] = 0.035	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.081	H atoms treated by a mixture of independent and constrained refinement
S = 1.05	w = 1/[σ2(Fo2) + (0.0342P)2 + 1.3966P] where P = (Fo2 + 2Fc2)/3
2463 reflections	(Δ/σ)max < 0.001
125 parameters	Δρmax = 0.25 e Å−3
0 restraints	Δρmin = −0.25 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	Occ. (<1)
Co1	0.2500	0.2500	0.5000	0.04506 (12)
N1	0.30569 (8)	0.4522 (2)	0.44450 (13)	0.0576 (4)
C1	0.33565 (9)	0.5317 (3)	0.39083 (14)	0.0489 (4)
S1	0.37746 (3)	0.64359 (9)	0.31502 (4)	0.06640 (17)
N10	0.16009 (7)	0.3899 (2)	0.45687 (11)	0.0487 (4)
C10	0.10533 (9)	0.3059 (3)	0.42263 (15)	0.0539 (4)
H10	0.1051	0.1831	0.4236	0.065*
C11	0.04904 (9)	0.3927 (3)	0.38589 (15)	0.0574 (5)
H11	0.0123	0.3283	0.3625	0.069*
C12	0.04733 (9)	0.5744 (3)	0.38384 (14)	0.0525 (5)
C13	0.10384 (10)	0.6616 (3)	0.42123 (17)	0.0607 (5)
H13	0.1050	0.7844	0.4224	0.073*
C14	0.15805 (10)	0.5664 (3)	0.45640 (16)	0.0568 (5)
H14	0.1952	0.6279	0.4812	0.068*
C15	−0.01223 (10)	0.6752 (4)	0.34160 (16)	0.0639 (6)
H15A	−0.0263	0.7532	0.3928	0.077*
H15B	−0.0474	0.5923	0.3238	0.077*
C16	0.0000	0.7841 (4)	0.2500	0.0652 (8)
H16A	0.0375	0.8597	0.2666	0.078*	0.50
H16B	−0.0375	0.8597	0.2334	0.078*	0.50
O1	0.24410 (8)	0.1222 (3)	0.35756 (11)	0.0623 (4)
H1O1	0.2117 (13)	0.118 (4)	0.328 (2)	0.076 (9)*
C2	0.29545 (11)	0.1156 (4)	0.29272 (18)	0.0723 (7)
H2A	0.2931	0.2178	0.2502	0.108*
H2B	0.2909	0.0109	0.2524	0.108*
H2C	0.3369	0.1138	0.3319	0.108*

	U11	U22	U33	U12	U13	U23
Co1	0.03980 (18)	0.0573 (2)	0.03795 (17)	−0.00119 (15)	0.00289 (12)	0.00289 (15)
N1	0.0515 (9)	0.0658 (11)	0.0553 (9)	−0.0043 (8)	0.0043 (7)	0.0111 (8)
C1	0.0442 (9)	0.0541 (10)	0.0472 (9)	0.0013 (8)	−0.0023 (7)	0.0005 (8)
S1	0.0598 (3)	0.0797 (4)	0.0602 (3)	−0.0151 (3)	0.0084 (2)	0.0112 (3)
N10	0.0408 (7)	0.0627 (10)	0.0423 (8)	0.0013 (7)	0.0013 (6)	0.0001 (7)
C10	0.0463 (10)	0.0645 (12)	0.0506 (10)	−0.0046 (8)	0.0018 (8)	0.0022 (9)
C11	0.0423 (9)	0.0770 (14)	0.0522 (10)	−0.0071 (9)	0.0002 (8)	0.0007 (10)
C12	0.0426 (9)	0.0757 (13)	0.0391 (9)	0.0062 (9)	0.0037 (7)	−0.0040 (9)
C13	0.0564 (11)	0.0602 (13)	0.0633 (12)	0.0075 (10)	−0.0061 (9)	−0.0088 (10)
C14	0.0473 (10)	0.0624 (12)	0.0585 (11)	−0.0006 (9)	−0.0072 (8)	−0.0075 (10)
C15	0.0471 (10)	0.0889 (16)	0.0552 (11)	0.0141 (10)	0.0010 (9)	−0.0059 (11)
C16	0.0563 (16)	0.066 (2)	0.0705 (19)	0.000	−0.0128 (14)	0.000
O1	0.0474 (8)	0.0938 (12)	0.0454 (7)	0.0011 (8)	0.0029 (6)	−0.0106 (8)
C2	0.0583 (12)	0.1018 (19)	0.0582 (12)	0.0048 (12)	0.0135 (10)	−0.0160 (13)

Co1—N1	2.0887 (17)	C12—C15	1.509 (3)
Co1—N1i	2.0887 (17)	C13—C14	1.374 (3)
Co1—O1	2.1372 (15)	C13—H13	0.9300
Co1—O1i	2.1372 (15)	C14—H14	0.9300
Co1—N10	2.1624 (15)	C15—C16	1.520 (3)
Co1—N10i	2.1624 (15)	C15—H15A	0.9700
N1—C1	1.158 (2)	C15—H15B	0.9700
C1—S1	1.628 (2)	C16—C15ii	1.520 (3)
N10—C14	1.337 (3)	C16—H16A	0.9700
N10—C10	1.337 (2)	C16—H16B	0.9700
C10—C11	1.382 (3)	O1—C2	1.428 (2)
C10—H10	0.9300	O1—H1O1	0.74 (3)
C11—C12	1.376 (3)	C2—H2A	0.9600
C11—H11	0.9300	C2—H2B	0.9600
C12—C13	1.390 (3)	C2—H2C	0.9600
N1—Co1—N1i	180.00 (10)	C13—C12—C15	121.2 (2)
N1—Co1—O1	90.07 (7)	C14—C13—C12	120.0 (2)
N1i—Co1—O1	89.93 (7)	C14—C13—H13	120.0
N1—Co1—O1i	89.93 (7)	C12—C13—H13	120.0
N1i—Co1—O1i	90.07 (7)	N10—C14—C13	123.36 (19)
O1—Co1—O1i	180.0	N10—C14—H14	118.3
N1—Co1—N10	91.57 (6)	C13—C14—H14	118.3
N1i—Co1—N10	88.43 (6)	C12—C15—C16	113.01 (16)
O1—Co1—N10	90.23 (6)	C12—C15—H15A	109.0
O1i—Co1—N10	89.77 (6)	C16—C15—H15A	109.0
N1—Co1—N10i	88.43 (6)	C12—C15—H15B	109.0
N1i—Co1—N10i	91.57 (6)	C16—C15—H15B	109.0
O1—Co1—N10i	89.77 (6)	H15A—C15—H15B	107.8
O1i—Co1—N10i	90.23 (6)	C15—C16—C15ii	114.3 (3)
N10—Co1—N10i	180.00 (8)	C15—C16—H16A	108.7
C1—N1—Co1	160.42 (17)	C15ii—C16—H16A	108.7
N1—C1—S1	179.7 (2)	C15—C16—H16B	108.7
C14—N10—C10	116.65 (17)	C15ii—C16—H16B	108.7
C14—N10—Co1	121.10 (13)	H16A—C16—H16B	107.6
C10—N10—Co1	122.08 (14)	C2—O1—Co1	125.17 (14)
N10—C10—C11	123.2 (2)	C2—O1—H1O1	110 (2)
N10—C10—H10	118.4	Co1—O1—H1O1	118 (2)
C11—C10—H10	118.4	O1—C2—H2A	109.5
C12—C11—C10	120.10 (19)	O1—C2—H2B	109.5
C12—C11—H11	120.0	H2A—C2—H2B	109.5
C10—C11—H11	120.0	O1—C2—H2C	109.5
C11—C12—C13	116.67 (18)	H2A—C2—H2C	109.5
C11—C12—C15	122.1 (2)	H2B—C2—H2C	109.5

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1O1···S1iii	0.74 (4)	2.54 (4)	3.2539 (19)	165 (4)

Table 1

Selected bond lengths (Å)

Co1—N1	2.0887 (17)
Co1—O1	2.1372 (15)
Co1—N10	2.1624 (15)

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1—H1O1⋯S1i	0.74 (4)	2.54 (4)	3.2539 (19)	165 (4)

Symmetry code: (i) .