cis-Bis[(1H-benzimidazol-2-yl)methanol-κ²N,O]bis­(thio­cyanato-κN)cobalt(II)

The title complex, [Co(NCS)₂(C₈H₈N₂O)₂], possesses crystallographically imposed twofold symmetry. The Co^II atom is coordinated by four N atoms and two O atoms in a distorted octa­hedral geometry. The crystal packing is stabilized by weak inter­molecular O—H...S and N—H...S hydrogen bonds.

Key indicators

• Single-crystal X-ray study
• T = 173 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.037
• wR factor = 0.101
• Data-to-parameter ratio = 15.1

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    S1     -   C9      ..       7.87 su

Alert level C
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co1    -   O1      ..       5.38 su
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          1
            N3  -CO1 -O1  -C1     55.50  0.70   2.655   1.555   1.555   1.555

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   3 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 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: SMART (Bruker, 1999); 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: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

cis-Bis[(1H-benzimidazol-2-yl)methanol-κ²N,O]bis(thiocyanato-κN)cobalt(II)

Crystal data

[Co(NCS)2(C8H8N2O)2]	F(000) = 964
Mr = 471.42	Dx = 1.605 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 1980 reflections
a = 15.318 (1) Å	θ = 2.7–27.0°
b = 8.3847 (7) Å	µ = 1.12 mm^−1
c = 16.140 (1) Å	T = 173 K
β = 109.771 (1)°	Plate, red
V = 1950.7 (3) Å^3	0.44 × 0.24 × 0.07 mm
Z = 4

Data collection

Bruker SMART area-detector diffractometer	2115 independent reflections
Radiation source: fine-focus sealed tube	1586 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.029
φ and ω scans	θmax = 27.0°, θmin = 2.7°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −18→19
Tmin = 0.638, Tmax = 0.926	k = −9→10
4847 measured reflections	l = −20→15

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.037	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.101	H atoms treated by a mixture of independent and constrained refinement
S = 1.04	w = 1/[σ^2(Fo^2) + (0.058P)^2 + 0.7176P] where P = (Fo^2 + 2Fc^2)/3
2115 reflections	(Δ/σ)max = 0.001
140 parameters	Δρmax = 0.51 e Å^−3
2 restraints	Δρmin = −0.36 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Co1	0.5000	0.75624 (6)	0.2500	0.018 (3)
S1	0.74789 (5)	0.37001 (8)	0.32061 (5)	0.0252 (2)
O1	0.6107 (1)	0.9482 (2)	0.2812 (1)	0.0233 (4)
N1	0.5325 (2)	0.8020 (3)	0.3835 (1)	0.0179 (5)
N2	0.6251 (2)	0.9042 (3)	0.5093 (1)	0.0236 (5)
N3	0.6061 (2)	0.5968 (3)	0.2671 (1)	0.0227 (5)
C1	0.6638 (2)	0.9607 (3)	0.3727 (2)	0.0239 (6)
C2	0.6060 (2)	0.8897 (3)	0.4218 (2)	0.0195 (5)
C3	0.5582 (2)	0.8194 (3)	0.5303 (2)	0.0212 (6)
C4	0.5443 (2)	0.7915 (3)	0.6102 (2)	0.0272 (6)
C5	0.4691 (2)	0.6989 (4)	0.6070 (2)	0.0296 (7)
C6	0.4105 (2)	0.6337 (3)	0.5281 (2)	0.0262 (6)
C7	0.4252 (2)	0.6591 (3)	0.4495 (2)	0.0219 (6)
C8	0.4996 (2)	0.7543 (3)	0.4509 (2)	0.0180 (5)
C9	0.6651 (2)	0.5052 (3)	0.2882 (2)	0.0197 (6)
H1	0.650 (2)	0.924 (4)	0.256 (2)	0.05 (1)*
H2	0.663 (2)	0.971 (3)	0.543 (2)	0.05 (1)*
H1a	0.6778	1.0738	0.3895	0.029*
H1b	0.7230	0.9019	0.3861	0.029*
H4	0.5847	0.8343	0.6640	0.033*
H5	0.4567	0.6788	0.6599	0.036*
H6	0.3593	0.5704	0.5287	0.031*
H7	0.3858	0.6130	0.3962	0.026*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.0174 (3)	0.0205 (3)	0.0159 (3)	0.000	0.0066 (2)	0.000
S1	0.0207 (4)	0.0246 (4)	0.0303 (4)	0.0048 (3)	0.0085 (3)	0.0032 (3)
O1	0.024 (1)	0.029 (1)	0.019 (1)	−0.002 (1)	0.009 (1)	0.003 (1)
N1	0.018 (1)	0.019 (1)	0.016 (1)	0.000 (1)	0.006 (1)	0.001 (1)
N2	0.025 (1)	0.027 (1)	0.016 (1)	−0.006 (1)	0.004 (1)	−0.002 (1)
N3	0.023 (1)	0.023 (1)	0.023 (1)	0.001 (1)	0.009 (1)	0.000 (1)
C1	0.021 (1)	0.029 (2)	0.020 (1)	−0.005 (1)	0.005 (1)	0.001 (1)
C2	0.022 (1)	0.019 (1)	0.017 (1)	0.001 (1)	0.006 (1)	−0.001 (1)
C3	0.023 (2)	0.019 (1)	0.021 (1)	0.003 (1)	0.007 (1)	0.002 (1)
C4	0.036 (2)	0.029 (2)	0.017 (1)	0.000 (1)	0.009 (1)	0.000 (1)
C5	0.040 (2)	0.034 (2)	0.019 (1)	0.006 (1)	0.016 (1)	0.005 (1)
C6	0.025 (2)	0.028 (2)	0.029 (2)	0.001 (1)	0.013 (1)	0.004 (1)
C7	0.023 (1)	0.020 (1)	0.022 (1)	0.002 (1)	0.006 (1)	−0.001 (1)
C8	0.020 (1)	0.018 (1)	0.015 (1)	0.004 (1)	0.005 (1)	0.001 (1)
C9	0.021 (1)	0.022 (1)	0.016 (1)	−0.005 (1)	0.008 (1)	−0.001 (1)

Geometric parameters (Å, º)

Co1—O1	2.268 (2)	C3—C4	1.395 (4)
Co1—O1^i	2.268 (2)	C3—C8	1.403 (4)
Co1—N1	2.077 (2)	C4—C5	1.375 (4)
Co1—N1^i	2.077 (2)	C5—C6	1.397 (4)
Co1—N3	2.049 (2)	C6—C7	1.379 (4)
Co1—N3^i	2.049 (2)	C7—C8	1.384 (4)
S1—C9	1.649 (3)	O1—H1	0.85 (3)
O1—C1	1.428 (3)	N2—H2	0.85 (3)
N1—C2	1.311 (3)	C1—H1a	0.99
N1—C8	1.403 (3)	C1—H1b	0.99
N2—C2	1.347 (3)	C4—H4	0.95
N2—C3	1.382 (3)	C5—H5	0.95
N3—C9	1.147 (3)	C6—H6	0.95
C1—C2	1.496 (4)	C7—H7	0.95
O1—Co1—O1^i	89.6 (1)	C7—C6—C5	121.6 (3)
O1—Co1—N1	74.9 (1)	C6—C7—C8	117.6 (2)
O1—Co1—N1^i	89.9 (1)	C7—C8—C3	120.5 (2)
O1—Co1—N3	86.2 (1)	C7—C8—N1	131.4 (2)
O1—Co1—N3^i	172.8 (1)	C3—C8—N1	108.1 (2)
N1—Co1—N1^i	158.7 (1)	N3—C9—S1	177.8 (2)
N1—Co1—N3	94.6 (1)	C1—O1—H1	105 (3)
N1—Co1—N3^i	99.3 (1)	Co1—O1—H1	109 (3)
N3—Co1—N3^i	98.6 (1)	C2—N2—H2	126 (2)
C1—O1—Co1	113.8 (2)	C3—N2—H2	125 (2)
C2—N1—C8	105.7 (2)	O1—C1—H1a	110.4
C2—N1—Co1	117.3 (2)	C2—C1—H1a	110.4
C8—N1—Co1	136.8 (2)	O1—C1—H1b	110.4
C2—N2—C3	107.1 (2)	C2—C1—H1b	110.4
C9—N3—Co1	170.6 (2)	H1a—C1—H1b	108.6
O1—C1—C2	106.6 (2)	C5—C4—H4	121.7
N1—C2—N2	113.1 (2)	C3—C4—H4	121.7
N1—C2—C1	122.7 (2)	C4—C5—H5	119.1
N2—C2—C1	124.1 (2)	C6—C5—H5	119.1
N2—C3—C4	132.1 (3)	C7—C6—H6	119.2
N2—C3—C8	105.9 (2)	C5—C6—H6	119.2
C4—C3—C8	121.9 (3)	C6—C7—H7	121.2
C5—C4—C3	116.6 (3)	C8—C7—H7	121.2
C4—C5—C6	121.7 (2)
N3^i—Co1—O1—C1	55.5 (7)	C3—N2—C2—C1	−178.3 (2)
N3—Co1—O1—C1	−76.5 (2)	O1—C1—C2—N1	14.3 (3)
N1^i—Co1—O1—C1	−175.8 (2)	O1—C1—C2—N2	−167.9 (2)
N1—Co1—O1—C1	19.3 (2)	C2—N2—C3—C4	179.1 (3)
O1^i—Co1—O1—C1	109.3 (2)	C2—N2—C3—C8	0.3 (3)
N3^i—Co1—N1—C2	173.1 (2)	N2—C3—C4—C5	−179.7 (3)
N3—Co1—N1—C2	73.6 (2)	C8—C3—C4—C5	−1.1 (4)
N1^i—Co1—N1—C2	−57.0 (2)	C3—C4—C5—C6	1.1 (4)
O1—Co1—N1—C2	−11.2 (2)	C4—C5—C6—C7	0.0 (4)
O1^i—Co1—N1—C2	−100.8 (2)	C5—C6—C7—C8	−1.1 (4)
N3^i—Co1—N1—C8	−1.3 (3)	C6—C7—C8—C3	1.1 (4)
N3—Co1—N1—C8	−100.8 (2)	C6—C7—C8—N1	180.0 (3)
N1^i—Co1—N1—C8	128.6 (2)	N2—C3—C8—C7	178.9 (2)
O1—Co1—N1—C8	174.4 (3)	C4—C3—C8—C7	0.0 (4)
O1^i—Co1—N1—C8	84.8 (2)	N2—C3—C8—N1	−0.2 (3)
Co1—O1—C1—C2	−22.2 (2)	C4—C3—C8—N1	−179.1 (2)
C8—N1—C2—N2	0.2 (3)	C2—N1—C8—C7	−178.9 (3)
Co1—N1—C2—N2	−175.8 (2)	Co1—N1—C8—C7	−4.1 (4)
C8—N1—C2—C1	178.2 (2)	C2—N1—C8—C3	0.0 (3)
Co1—N1—C2—C1	2.2 (3)	Co1—N1—C8—C3	174.7 (2)
C3—N2—C2—N1	−0.3 (3)

Symmetry code: (i) −x+1, y, −z+1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1···S1^ii	0.86 (3)	2.35 (3)	3.199 (2)	176 (3)
N2—H2···S1^iii	0.86 (3)	2.54 (3)	3.360 (2)	161 (3)

Symmetry codes: (ii) −x+3/2, y+1/2, −z+1/2; (iii) −x+3/2, −y+3/2, −z+1.