Tris(O,O'-di­methyl­di­thio­phosphato)­chromium(III)

The title complex mol­ecule, [Cr(C₂H₆O₂PS₂)₃], has a twofold rotation axis passing through the Cr atom and a P atom. The Cr atom is coordinated by six S atoms in a distorted octahedral arrangement. The Cr-S bond distances are in the range 2.420 (2)-2.441 (5) Å, with an average of 2.429 (7) Å.

Key indicators

• Single-crystal X-ray study
• T = 296 K
• Mean [sigma](O-C) = 0.006 Å
• R factor = 0.037
• wR factor = 0.021
• Data-to-parameter ratio = 15.8

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



GOODF_01  Alert C The least squares goodness of fit parameter lies
          outside the range 0.80 <> 2.00
          Goodness of fit given =      2.200


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 1 Alert Level C = Please check

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Computing details

Data collection: MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988); cell refinement: MSC/AFC Diffractometer Control Software; data reduction: CrystalStructure (Molecular Structure Corporation and Rigaku, 2001); program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: CrystalStructure; molecular graphics: ORTEPIII (Burnett & Johnson, 1996); software used to prepare material for publication: CrystalStructure.

(I)

Crystal data

[Cr(C2H6O2PS2)3]	F(000) = 1068
Mr = 523.53	Dx = 1.695 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.7107 Å
a = 14.28 (2) Å	Cell parameters from 25 reflections
b = 11.17 (2) Å	θ = 15.3–16.5°
c = 12.98 (1) Å	µ = 1.42 mm^−1
β = 97.67 (9)°	T = 296 K
V = 2052 (5) Å^3	Plate, dark violet
Z = 4	0.70 × 0.50 × 0.20 mm

Data collection

Rigaku AFC-5S diffractometer	Rint = 0.016
ω–2θ scans	θmax = 27.5°
Absorption correction: ψ scan (North et al., 1968)	h = 0→18
Tmin = 0.431, Tmax = 0.753	k = 0→14
2591 measured reflections	l = −16→16
2372 independent reflections	3 standard reflections every 150 reflections
1597 reflections with I > 3σ(I)	intensity decay: 0.5%

Refinement

Refinement on F	H-atom parameters constrained
R[F^2 > 2σ(F^2)] = 0.037	Weighting scheme based on measured s.u.'s w = 1/σ^2(Fo)
wR(F^2) = 0.021	(Δ/σ)max < 0.001
S = 2.20	Δρmax = 0.59 e Å^−3
1597 reflections	Δρmin = −0.45 e Å^−3
101 parameters

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

	x	y	z	Uiso*/Ueq
Cr	0.5000	0.16066 (7)	0.2500	0.0344 (2)
S1	0.58690 (7)	0.32440 (9)	0.18572 (8)	0.0463 (3)
S2	0.40605 (7)	0.14144 (9)	0.08087 (7)	0.0460 (3)
S3	0.38408 (7)	0.01686 (9)	0.29695 (8)	0.0472 (3)
P1	0.5000	0.4315 (1)	0.2500	0.0452 (5)
P2	0.32474 (7)	0.0319 (1)	0.15038 (8)	0.0441 (3)
O1	0.5516 (2)	0.5261 (2)	0.3276 (2)	0.060 (1)
O2	0.2185 (2)	0.0715 (2)	0.1385 (2)	0.057 (1)
O3	0.3069 (2)	−0.0917 (2)	0.0936 (2)	0.058 (1)
C1	0.6161 (3)	0.4874 (4)	0.4156 (3)	0.081 (2)
C2	0.1908 (3)	0.1871 (4)	0.1744 (3)	0.074 (2)
C3	0.3861 (3)	−0.1671 (4)	0.0761 (3)	0.086 (2)
H1	0.5847	0.4370	0.4590	0.094*
H2	0.6666	0.4447	0.3918	0.094*
H3	0.6404	0.5557	0.4539	0.094*
H4	0.2107	0.1936	0.2470	0.090*
H5	0.2203	0.2479	0.1389	0.090*
H6	0.1241	0.1963	0.1611	0.090*
H7	0.3626	−0.2379	0.0412	0.106*
H8	0.4253	−0.1255	0.0344	0.106*
H9	0.4218	−0.1877	0.1407	0.106*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cr	0.0396 (5)	0.0311 (5)	0.0334 (5)	0.0000	0.0078 (4)	0.0000
S1	0.0498 (7)	0.0396 (6)	0.0516 (7)	−0.0080 (5)	0.0142 (5)	0.0023 (5)
S2	0.0547 (7)	0.0480 (7)	0.0346 (6)	−0.0100 (6)	0.0039 (5)	0.0045 (5)
S3	0.0551 (7)	0.0461 (7)	0.0418 (6)	−0.0079 (5)	0.0116 (5)	0.0076 (5)
P1	0.057 (1)	0.0304 (9)	0.046 (1)	0.0000	−0.0014 (8)	0.0000
P2	0.0462 (7)	0.0388 (6)	0.0477 (7)	−0.0076 (6)	0.0077 (5)	−0.0030 (6)
O1	0.079 (2)	0.035 (2)	0.058 (2)	−0.001 (2)	−0.017 (2)	−0.007 (2)
O2	0.043 (2)	0.052 (2)	0.074 (2)	−0.005 (1)	0.005 (2)	−0.007 (2)
O3	0.065 (2)	0.046 (2)	0.065 (2)	−0.012 (2)	0.012 (2)	−0.015 (2)
C1	0.109 (4)	0.059 (3)	0.066 (3)	−0.001 (3)	−0.021 (3)	−0.013 (3)
C2	0.056 (3)	0.077 (4)	0.092 (4)	0.006 (3)	0.017 (3)	0.001 (3)
C3	0.123 (4)	0.060 (3)	0.083 (4)	−0.020 (4)	0.038 (3)	−0.017 (3)

Geometric parameters (Å, º)

Cr—S1	2.420 (2)	O3—C3	1.453 (4)
Cr—S2	2.425 (3)	C1—H1	0.950
Cr—S3	2.441 (5)	C1—H2	0.950
S1—P1	1.986 (2)	C1—H3	0.950
S2—P2	1.985 (2)	C2—H4	0.950
S3—P2	1.984 (3)	C2—H5	0.950
P1—O1	1.574 (3)	C2—H6	0.950
P2—O2	1.568 (3)	C3—H7	0.950
P2—O3	1.569 (3)	C3—H8	0.950
O1—C1	1.435 (5)	C3—H9	0.950
O2—C2	1.446 (4)
S1—Cr—S2	90.1 (1)	P1—O1—C1	120.3 (3)
S1—Cr—S3	168.3 (1)	P2—O2—C2	121.6 (2)
S1—Cr—S1^i	81.9 (1)	P2—O3—C3	120.1 (3)
S1—Cr—S2^i	97.6 (1)	O1—C1—H1	110.3
S1—Cr—S3^i	90.8 (1)	O1—C1—H2	109.1
S2—Cr—S3	81.7 (1)	H1—C1—H2	109.5
S2—Cr—S2^i	169.9 (1)	O1—C1—H3	109.0
S2—Cr—S3^i	91.6 (1)	H1—C1—H3	109.5
S3—Cr—S3^i	97.8 (1)	H2—C1—H3	109.5
Cr—S1—P1	86.1 (1)	O2—C2—H4	109.2
Cr—S2—P2	86.0 (1)	O2—C2—H5	108.8
Cr—S3—P2	85.5 (1)	H4—C2—H5	109.5
S2—P2—S3	106.7 (1)	O2—C2—H6	110.4
S1—P1—S1^i	106.0 (1)	H4—C2—H6	109.5
S1—P1—O1	114.1 (1)	H5—C2—H6	109.5
S1—P1—O1^i	113.6 (1)	O3—C3—H7	108.9
S2—P2—O2	113.5 (1)	O3—C3—H8	109.7
S3—P2—O2	113.7 (1)	H7—C3—H8	109.5
S2—P2—O3	113.4 (1)	O3—C3—H9	109.8
S3—P2—O3	113.5 (1)	H7—C3—H9	109.5
O2—P2—O3	96.2 (2)	H8—C3—H9	109.5
O1—P1—O1^i	95.7 (2)

Symmetry code: (i) −x+1, y, −z+1/2.