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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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802013193/ob6156sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536802013193/ob6156Isup2.hkl
Contains datablock I

CCDC reference: 193720

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


Yellow Alert 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

Computing details top

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) top
Crystal data top
[Cr(C2H6O2PS2)3]F(000) = 1068
Mr = 523.53Dx = 1.695 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.7107 Å
a = 14.28 (2) ÅCell parameters from 25 reflections
b = 11.17 (2) Åθ = 15.3–16.5°
c = 12.98 (1) ŵ = 1.42 mm1
β = 97.67 (9)°T = 296 K
V = 2052 (5) Å3Plate, dark violet
Z = 40.70 × 0.50 × 0.20 mm
Data collection top
Rigaku AFC-5S
diffractometer
Rint = 0.016
ω–2θ scansθmax = 27.5°
Absorption correction: ψ scan
(North et al., 1968)
h = 018
Tmin = 0.431, Tmax = 0.753k = 014
2591 measured reflectionsl = 1616
2372 independent reflections3 standard reflections every 150 reflections
1597 reflections with I > 3σ(I) intensity decay: 0.5%
Refinement top
Refinement on FH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.037Weighting scheme based on measured s.u.'s w = 1/σ2(Fo)
wR(F2) = 0.021(Δ/σ)max < 0.001
S = 2.20Δρmax = 0.59 e Å3
1597 reflectionsΔρmin = 0.45 e Å3
101 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cr0.50000.16066 (7)0.25000.0344 (2)
S10.58690 (7)0.32440 (9)0.18572 (8)0.0463 (3)
S20.40605 (7)0.14144 (9)0.08087 (7)0.0460 (3)
S30.38408 (7)0.01686 (9)0.29695 (8)0.0472 (3)
P10.50000.4315 (1)0.25000.0452 (5)
P20.32474 (7)0.0319 (1)0.15038 (8)0.0441 (3)
O10.5516 (2)0.5261 (2)0.3276 (2)0.060 (1)
O20.2185 (2)0.0715 (2)0.1385 (2)0.057 (1)
O30.3069 (2)0.0917 (2)0.0936 (2)0.058 (1)
C10.6161 (3)0.4874 (4)0.4156 (3)0.081 (2)
C20.1908 (3)0.1871 (4)0.1744 (3)0.074 (2)
C30.3861 (3)0.1671 (4)0.0761 (3)0.086 (2)
H10.58470.43700.45900.094*
H20.66660.44470.39180.094*
H30.64040.55570.45390.094*
H40.21070.19360.24700.090*
H50.22030.24790.13890.090*
H60.12410.19630.16110.090*
H70.36260.23790.04120.106*
H80.42530.12550.03440.106*
H90.42180.18770.14070.106*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cr0.0396 (5)0.0311 (5)0.0334 (5)0.00000.0078 (4)0.0000
S10.0498 (7)0.0396 (6)0.0516 (7)0.0080 (5)0.0142 (5)0.0023 (5)
S20.0547 (7)0.0480 (7)0.0346 (6)0.0100 (6)0.0039 (5)0.0045 (5)
S30.0551 (7)0.0461 (7)0.0418 (6)0.0079 (5)0.0116 (5)0.0076 (5)
P10.057 (1)0.0304 (9)0.046 (1)0.00000.0014 (8)0.0000
P20.0462 (7)0.0388 (6)0.0477 (7)0.0076 (6)0.0077 (5)0.0030 (6)
O10.079 (2)0.035 (2)0.058 (2)0.001 (2)0.017 (2)0.007 (2)
O20.043 (2)0.052 (2)0.074 (2)0.005 (1)0.005 (2)0.007 (2)
O30.065 (2)0.046 (2)0.065 (2)0.012 (2)0.012 (2)0.015 (2)
C10.109 (4)0.059 (3)0.066 (3)0.001 (3)0.021 (3)0.013 (3)
C20.056 (3)0.077 (4)0.092 (4)0.006 (3)0.017 (3)0.001 (3)
C30.123 (4)0.060 (3)0.083 (4)0.020 (4)0.038 (3)0.017 (3)
Geometric parameters (Å, º) top
Cr—S12.420 (2)O3—C31.453 (4)
Cr—S22.425 (3)C1—H10.950
Cr—S32.441 (5)C1—H20.950
S1—P11.986 (2)C1—H30.950
S2—P21.985 (2)C2—H40.950
S3—P21.984 (3)C2—H50.950
P1—O11.574 (3)C2—H60.950
P2—O21.568 (3)C3—H70.950
P2—O31.569 (3)C3—H80.950
O1—C11.435 (5)C3—H90.950
O2—C21.446 (4)
S1—Cr—S290.1 (1)P1—O1—C1120.3 (3)
S1—Cr—S3168.3 (1)P2—O2—C2121.6 (2)
S1—Cr—S1i81.9 (1)P2—O3—C3120.1 (3)
S1—Cr—S2i97.6 (1)O1—C1—H1110.3
S1—Cr—S3i90.8 (1)O1—C1—H2109.1
S2—Cr—S381.7 (1)H1—C1—H2109.5
S2—Cr—S2i169.9 (1)O1—C1—H3109.0
S2—Cr—S3i91.6 (1)H1—C1—H3109.5
S3—Cr—S3i97.8 (1)H2—C1—H3109.5
Cr—S1—P186.1 (1)O2—C2—H4109.2
Cr—S2—P286.0 (1)O2—C2—H5108.8
Cr—S3—P285.5 (1)H4—C2—H5109.5
S2—P2—S3106.7 (1)O2—C2—H6110.4
S1—P1—S1i106.0 (1)H4—C2—H6109.5
S1—P1—O1114.1 (1)H5—C2—H6109.5
S1—P1—O1i113.6 (1)O3—C3—H7108.9
S2—P2—O2113.5 (1)O3—C3—H8109.7
S3—P2—O2113.7 (1)H7—C3—H8109.5
S2—P2—O3113.4 (1)O3—C3—H9109.8
S3—P2—O3113.5 (1)H7—C3—H9109.5
O2—P2—O396.2 (2)H8—C3—H9109.5
O1—P1—O1i95.7 (2)
Symmetry code: (i) x+1, y, z+1/2.
 

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