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The title complex, [Hg2Br4(C14H14S2)], has a dinuclear structure with one 1,2-bis­(phenyl­sulfan­yl)ethane ligand linking two HgBr2 units, in which the HgII center adopts a near T-shape coordination geometry formed by two Br anions and one S atom of 1,2-bis­(phenyl­sulfan­yl)ethane. There is a crystallographic inversion center at the mid-point of the central C—C bond. In the crystal structure, when the Hg—Br weak inter­actions are considered, the dinuclear structure expands into a three-dimensional framework.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806002728/bv6047sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806002728/bv6047Isup2.hkl
Contains datablock I

CCDC reference: 601130

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.011 Å
  • R factor = 0.037
  • wR factor = 0.098
  • Data-to-parameter ratio = 19.7

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 2.00 Ratio PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 11
Alert level G ABSTM02_ALERT_3_G The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.284 1.000 Tmin(prime) and Tmax expected: 0.009 0.024 RR(prime) = 0.775 Please check that your absorption correction is appropriate.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT and SHELXTL (Bruker, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

[µ-1,2-Bis(phenylsulfanyl)ethane-κ2S:S']bis[dibromomercury(II)] top
Crystal data top
[Hg2Br4(C14H14S2)]F(000) = 1720
Mr = 967.20Dx = 3.181 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 3720 reflections
a = 22.0328 (13) Åθ = 2.8–27.3°
b = 11.6648 (7) ŵ = 23.30 mm1
c = 8.0759 (4) ÅT = 293 K
β = 103.313 (4)°Block, colorless
V = 2019.8 (2) Å30.18 × 0.16 × 0.16 mm
Z = 4
Data collection top
Bruker SMART CCD area-detector
diffractometer
1987 independent reflections
Radiation source: fine-focus sealed tube1772 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.049
φ and ω scansθmax = 26.0°, θmin = 1.9°
Absorption correction: multi-scan
(SADABS; Bruker, 1998)
h = 2727
Tmin = 0.284, Tmax = 1.000k = 1411
8500 measured reflectionsl = 99
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.037H-atom parameters constrained
wR(F2) = 0.098 w = 1/[σ2(Fo2) + (0.0351P)2 + 9.9952P]
where P = (Fo2 + 2Fc2)/3
S = 1.07(Δ/σ)max = 0.001
1987 reflectionsΔρmax = 2.52 e Å3
101 parametersΔρmin = 1.62 e Å3
0 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.00211 (15)
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s 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 > σ(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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Hg10.583722 (15)0.58533 (3)0.18613 (4)0.05131 (19)
Br10.64832 (3)0.44047 (6)0.36648 (9)0.0378 (2)
Br20.49153 (3)0.67061 (6)0.00078 (9)0.0421 (2)
S10.67986 (8)0.75966 (14)0.2550 (2)0.0349 (4)
C10.6530 (3)0.8976 (5)0.2970 (8)0.0317 (14)
C20.6894 (3)0.9923 (6)0.2831 (9)0.0370 (15)
H2A0.72730.98250.25280.044*
C30.6700 (4)1.1008 (6)0.3137 (10)0.0447 (18)
H3A0.69521.16380.30770.054*
C40.6125 (4)1.1154 (7)0.3537 (10)0.0427 (16)
H4A0.59811.18880.36870.051*
C50.5768 (4)1.0215 (7)0.3711 (10)0.0469 (18)
H5A0.53931.03140.40360.056*
C60.5961 (4)0.9128 (6)0.3408 (10)0.0408 (17)
H6A0.57120.84980.34960.049*
C70.7213 (3)0.7142 (5)0.4663 (9)0.0368 (15)
H7A0.69360.72000.54360.044*
H7B0.73340.63450.46210.044*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Hg10.0409 (3)0.0615 (3)0.0464 (3)0.01361 (13)0.00061 (15)0.00668 (13)
Br10.0357 (4)0.0330 (4)0.0434 (4)0.0010 (3)0.0063 (3)0.0065 (3)
Br20.0329 (4)0.0452 (4)0.0449 (4)0.0070 (3)0.0019 (3)0.0000 (3)
S10.0331 (10)0.0306 (8)0.0354 (9)0.0010 (6)0.0036 (6)0.0039 (6)
C10.032 (4)0.028 (3)0.034 (3)0.002 (3)0.004 (3)0.004 (2)
C20.036 (4)0.030 (3)0.047 (4)0.006 (3)0.014 (3)0.001 (3)
C30.052 (5)0.034 (4)0.046 (4)0.010 (3)0.007 (4)0.004 (3)
C40.042 (5)0.040 (4)0.043 (4)0.007 (3)0.004 (3)0.004 (3)
C50.030 (4)0.057 (5)0.053 (5)0.003 (3)0.009 (3)0.007 (4)
C60.027 (4)0.042 (4)0.052 (4)0.010 (3)0.006 (3)0.001 (3)
C70.035 (4)0.027 (3)0.041 (4)0.000 (3)0.005 (3)0.001 (3)
Geometric parameters (Å, º) top
Hg1—Br22.4404 (8)C3—H3A0.9300
Hg1—Br12.4592 (7)C4—C51.374 (12)
Hg1—S12.8963 (17)C4—H4A0.9300
S1—C11.774 (7)C5—C61.377 (11)
S1—C71.819 (7)C5—H5A0.9300
C1—C21.384 (9)C6—H6A0.9300
C1—C61.391 (10)C7—C7i1.508 (13)
C2—C31.377 (10)C7—H7A0.9700
C2—H2A0.9300C7—H7B0.9700
C3—C41.389 (11)
Br2—Hg1—Br1158.41 (3)C5—C4—C3120.0 (7)
Br1—Hg1—S194.05 (4)C5—C4—H4A120.0
Br2—Hg1—S1107.47 (4)C3—C4—H4A120.0
C1—S1—C7101.7 (3)C4—C5—C6120.5 (7)
C1—S1—Hg1114.4 (2)C4—C5—H5A119.7
C7—S1—Hg199.4 (2)C6—C5—H5A119.7
C2—C1—C6119.5 (6)C5—C6—C1119.8 (6)
C2—C1—S1118.9 (5)C5—C6—H6A120.1
C6—C1—S1121.6 (5)C1—C6—H6A120.1
C3—C2—C1120.6 (7)C7i—C7—S1112.0 (6)
C3—C2—H2A119.7C7i—C7—H7A109.2
C1—C2—H2A119.7S1—C7—H7A109.2
C2—C3—C4119.5 (7)C7i—C7—H7B109.2
C2—C3—H3A120.2S1—C7—H7B109.2
C4—C3—H3A120.2H7A—C7—H7B107.9
Br2—Hg1—S1—C142.2 (2)S1—C1—C2—C3179.6 (6)
Br1—Hg1—S1—C1136.0 (2)C1—C2—C3—C42.0 (12)
Br2—Hg1—S1—C7149.7 (2)C2—C3—C4—C53.4 (12)
Br1—Hg1—S1—C728.6 (2)C3—C4—C5—C63.3 (12)
C7—S1—C1—C292.4 (6)C4—C5—C6—C11.9 (12)
Hg1—S1—C1—C2161.6 (5)C2—C1—C6—C50.5 (11)
C7—S1—C1—C688.6 (7)S1—C1—C6—C5179.5 (6)
Hg1—S1—C1—C617.4 (7)C1—S1—C7—C7i66.8 (8)
C6—C1—C2—C30.6 (11)Hg1—S1—C7—C7i175.8 (7)
Symmetry code: (i) x+3/2, y+3/2, z+1.
 

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