trans-Di­chloro­bis­[pyrimidine-2(1H)-thione-κN]­cobalt(II)

In the title complex, [CoCl₂(C₄H₄N₂S)₂], the pyrimidine-2(1H)-thione ligand coordinates through nitrogen to the Co^II atom, which possesses tetrahedral geometry. The mol­ecule lies on a twofold rotation axis.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.026
• wR factor = 0.071
• Data-to-parameter ratio = 16.1

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct...          3
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co1    -   Cl1     ..       8.58 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co1    -   N1      ..       5.66 su
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              N2   -H2N     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.95(3), Rep   0.940(10) ......       3.00 su-Rat
              C3   -H3      1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              N2   -H2N     1.555   1.555
PLAT736_ALERT_1_C H...A   Calc     2.26(3), Rep   2.260(10) ......       3.00 su-Rat
              H2N  -CL1     1.555   7.566

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

   5 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

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Computing details

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); 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.

trans-Dichlorobis[pyrimidine-2(1H)-thione-κN¹]cobalt(II)

Crystal data

[CoCl2(C4H4N2S)2]	F(000) = 708
Mr = 354.13	Dx = 1.815 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 2946 reflections
a = 12.3690 (8) Å	θ = 3.1–27.7°
b = 8.3050 (6) Å	µ = 2.04 mm^−1
c = 13.9204 (9) Å	T = 295 K
β = 115.013 (1)°	Block, blue
V = 1295.9 (2) Å^3	0.18 × 0.14 × 0.12 mm
Z = 4

Data collection

Bruker APEX area-dectector diffractometer	1518 independent reflections
Radiation source: fine-focus sealed tube	1417 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.017
φ and ω scans	θmax = 27.8°, θmin = 3.1°
Absorption correction: multi-scan (SADABS; Bruker, 2002)	h = −15→16
Tmin = 0.645, Tmax = 0.792	k = −10→10
5449 measured reflections	l = −18→18

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)] = 0.026	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.071	All H-atom parameters refined
S = 1.05	w = 1/[σ^2(Fo^2) + (0.0464P)^2 + 0.3426P] where P = (Fo^2 + 2Fc^2)/3
1518 reflections	(Δ/σ)max = 0.001
94 parameters	Δρmax = 0.32 e Å^−3
4 restraints	Δρmin = −0.25 e Å^−3

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

	x	y	z	Uiso*/Ueq
Co1	0.5000	0.85299 (4)	0.7500	0.0346 (1)
Cl1	0.34264 (4)	1.03903 (5)	0.70577 (3)	0.0370 (1)
S1	0.33306 (4)	0.60231 (6)	0.63098 (4)	0.0401 (1)
N1	0.5005 (1)	0.7716 (2)	0.6115 (1)	0.0325 (3)
N2	0.3826 (1)	0.6242 (2)	0.4614 (1)	0.0353 (3)
C1	0.4082 (1)	0.6680 (2)	0.5636 (1)	0.0304 (3)
C2	0.5668 (2)	0.8175 (2)	0.5622 (2)	0.0405 (4)
C3	0.5440 (2)	0.7688 (2)	0.4601 (2)	0.0454 (4)
C4	0.4467 (2)	0.6742 (2)	0.4098 (1)	0.0417 (4)
H2n	0.321 (2)	0.568 (3)	0.426 (2)	0.064 (7)*
H2	0.634 (1)	0.881 (2)	0.604 (2)	0.045 (6)*
H3	0.591 (2)	0.810 (3)	0.427 (2)	0.059 (7)*
H4	0.420 (2)	0.640 (3)	0.339 (1)	0.050 (6)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.0320 (2)	0.0457 (2)	0.0280 (2)	0.000	0.0146 (1)	0.000
Cl1	0.0323 (2)	0.0412 (2)	0.0342 (2)	0.0013 (2)	0.0109 (2)	−0.0008 (2)
S1	0.0359 (2)	0.0440 (3)	0.0444 (3)	−0.0041 (2)	0.0207 (2)	−0.0007 (2)
N1	0.0303 (6)	0.0352 (7)	0.0313 (7)	−0.0017 (5)	0.0123 (5)	−0.0011 (6)
N2	0.0310 (7)	0.0371 (7)	0.0313 (7)	0.0040 (6)	0.0069 (6)	−0.0028 (6)
C1	0.026 (1)	0.031 (1)	0.032 (1)	0.005 (1)	0.010 (1)	0.000 (1)
C2	0.041 (1)	0.039 (1)	0.046 (1)	−0.006 (1)	0.023 (1)	−0.001 (1)
C3	0.058 (1)	0.044 (1)	0.046 (1)	0.002 (1)	0.034 (1)	0.008 (1)
C4	0.052 (1)	0.041 (1)	0.031 (1)	0.012 (1)	0.017 (1)	0.003 (1)

Geometric parameters (Å, º)

Co1—N1	2.045 (1)	N2—C1	1.368 (2)
Co1—N1^i	2.045 (1)	C2—C3	1.386 (3)
Co1—Cl1	2.3540 (5)	C3—C4	1.357 (3)
Co1—Cl1^i	2.3540 (5)	N2—H2n	0.85 (1)
S1—C1	1.667 (2)	C2—H2	0.95 (1)
N1—C2	1.329 (2)	C3—H3	0.94 (1)
N1—C1	1.359 (2)	C4—H4	0.95 (1)
N2—C4	1.341 (3)
N1—Co1—N1^i	141.41 (8)	N2—C1—S1	124.0 (1)
N1—Co1—Cl1	107.57 (4)	N1—C2—C3	122.9 (2)
N1—Co1—Cl1^i	97.58 (4)	C4—C3—C2	116.7 (2)
N1^i—Co1—Cl1	97.58 (4)	N2—C4—C3	119.9 (2)
N1^i—Co1—Cl1^i	107.57 (4)	C4—N2—H2n	117 (2)
Cl1—Co1—Cl1^i	97.95 (2)	C1—N2—H2n	120 (2)
C2—N1—C1	120.1 (2)	N1—C2—H2	114 (1)
C2—N1—Co1	129.9 (1)	C3—C2—H2	123 (1)
C1—N1—Co1	109.6 (1)	C4—C3—H3	124 (2)
C4—N2—C1	123.0 (2)	C2—C3—H3	120 (2)
N1—C1—N2	117.1 (2)	N2—C4—H4	116 (1)
N1—C1—S1	118.9 (1)	C3—C4—H4	124 (1)
N1^i—Co1—N1—C2	−133.5 (2)	Co1—N1—C1—S1	−11.1 (2)
Cl1^i—Co1—N1—C2	−2.6 (2)	C4—N2—C1—N1	2.5 (2)
Cl1—Co1—N1—C2	98.3 (2)	C4—N2—C1—S1	−177.7 (1)
N1^i—Co1—N1—C1	54.0 (1)	C1—N1—C2—C3	2.4 (3)
Cl1^i—Co1—N1—C1	−175.1 (1)	Co1—N1—C2—C3	−169.5 (1)
Cl1—Co1—N1—C1	−74.2 (1)	N1—C2—C3—C4	2.1 (3)
C2—N1—C1—N2	−4.6 (2)	C1—N2—C4—C3	2.1 (3)
Co1—N1—C1—N2	168.8 (1)	C2—C3—C4—N2	−4.3 (3)
C2—N1—C1—S1	175.6 (1)

Symmetry code: (i) −x+1, y, −z+3/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N2—H2n···Cl1^ii	0.85 (1)	2.26 (1)	3.088 (2)	164 (2)

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