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The title complex, [HgBr2L] [L is 1,4-bis­(ethyl­sulfanyl)butane, C4H9S], has a dinuclear structure in which one L ligand links two HgBr2 units. A C2 symmetry axis passes through the centre of the ligand L. The HgII centre adopts a slightly distorted trigonal planar geometry coordinated by two Br anions and one S atom from L. When two weak Hg—Br interactions are considered, the dinuclear structure expands into a two-dimensional layer containing [HgBr2]n chains, with the HgII ion having a trigonal–bipyramidal geometry and the Br anion acting as a μ2 linkage.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805035348/is6139sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805035348/is6139Isup2.hkl
Contains datablock I

CCDC reference: 293922

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.034
  • wR factor = 0.082
  • Data-to-parameter ratio = 24.7

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT732_ALERT_1_C Angle Calc 120.80(3), Rep 120.80(1) ...... 3.00 su-Rat BR1 -HG1 -BR2 1.555 1.555 1.555
Alert level G ABSTM02_ALERT_3_G The ratio of expected to reported Tmax/Tmin(RR') is < 0.50 Tmin and Tmax reported: 0.010 0.045 Tmin(prime) and Tmax expected: 0.061 0.078 RR(prime) = 0.282 Please check that your absorption correction is appropriate.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 4 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 1 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: RAPID AUTO (Rigaku, 1998); cell refinement: RAPID AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXL97; software used to prepare material for publication: SHELXL97.

2-1,4-Bis(ethylthio)butane-S,S']dibromomercury(II) top
Crystal data top
[HgBr2(C4H9S)]F(000) = 1592
Mr = 449.58Dx = 3.245 Mg m3
Monoclinic, C2/cMelting point: not measured K
Hall symbol: -C 2ycMo Kα radiation, λ = 0.71073 Å
a = 10.019 (2) ÅCell parameters from 6480 reflections
b = 12.952 (3) Åθ = 3.2–27.5°
c = 14.798 (3) ŵ = 25.55 mm1
β = 106.56 (3)°T = 293 K
V = 1840.5 (6) Å3Cubic, colourless
Z = 80.10 × 0.10 × 0.10 mm
Data collection top
Rigaku R-AXIS RAPID
diffractometer
1804 independent reflections
Radiation source: fine-focus sealed tube1422 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.058
Detector resolution: 10.00 pixels mm-1θmax = 26.0°, θmin = 3.2°
ω scansh = 1112
Absorption correction: numerical
(NUMABS; Higashi, 1995)
k = 1515
Tmin = 0.010, Tmax = 0.045l = 1818
7768 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.034Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.082H-atom parameters constrained
S = 1.06 w = 1/[σ2(Fo2) + (0.0299P)2 + 4.5708P]
where P = (Fo2 + 2Fc2)/3
1804 reflections(Δ/σ)max = 0.002
73 parametersΔρmax = 0.93 e Å3
0 restraintsΔρmin = 1.63 e Å3
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
Hg10.656190 (11)0.176119 (9)0.376405 (7)0.05356 (4)
Br10.39588 (3)0.16347 (3)0.344005 (18)0.06137 (10)
Br20.77838 (3)0.35225 (2)0.399544 (16)0.05398 (8)
S10.84462 (6)0.04247 (6)0.41730 (4)0.04561 (19)
C10.6446 (3)0.1082 (3)0.3623 (2)0.0837 (13)
H1A0.60840.17130.37980.126*
H1B0.67070.11880.30540.126*
H1C0.57450.05540.35200.126*
C20.7647 (3)0.0766 (3)0.43668 (19)0.0711 (11)
H2A0.83400.13100.44650.085*
H2B0.73770.07010.49430.085*
C30.9013 (3)0.0193 (2)0.31341 (16)0.0484 (8)
H3A0.95910.04210.32220.058*
H3B0.82120.00850.25910.058*
C40.9825 (3)0.1110 (2)0.29731 (16)0.0504 (8)
H4A1.06890.11430.34790.060*
H4B0.92980.17290.30090.060*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Hg10.03891 (5)0.05592 (7)0.06604 (6)0.00318 (5)0.01526 (4)0.00179 (5)
Br10.03434 (12)0.1009 (2)0.04880 (12)0.00173 (14)0.01173 (10)0.00014 (14)
Br20.07324 (16)0.05236 (15)0.04045 (11)0.01340 (14)0.02283 (10)0.00122 (10)
S10.0401 (3)0.0500 (4)0.0480 (3)0.0059 (3)0.0146 (2)0.0036 (3)
C10.0659 (19)0.057 (2)0.129 (3)0.0068 (17)0.0306 (18)0.0070 (18)
C20.0872 (19)0.066 (2)0.0691 (15)0.0022 (17)0.0361 (13)0.0095 (15)
C30.0404 (12)0.0529 (16)0.0545 (12)0.0033 (12)0.0177 (10)0.0079 (11)
C40.0491 (13)0.0503 (16)0.0557 (12)0.0082 (13)0.0213 (10)0.0091 (12)
Geometric parameters (Å, º) top
Hg1—S12.5050 (8)C1—H1C0.9600
Hg1—Br12.5190 (6)C2—H2A0.9700
Hg1—Br1i3.1571 (8)C2—H2B0.9700
Hg1—Br22.5653 (5)C3—C41.497 (4)
Hg1—Br2ii3.2123 (8)C3—H3A0.9700
S1—C21.798 (3)C3—H3B0.9700
S1—C31.809 (3)C4—C4iii1.537 (5)
C1—C21.440 (4)C4—H4A0.9700
C1—H1A0.9600C4—H4B0.9700
C1—H1B0.9600
S1—Hg1—Br1132.00 (2)C1—C2—S1115.8 (2)
S1—Hg1—Br2106.51 (2)C1—C2—H2A108.3
Br1—Hg1—Br2120.80 (1)S1—C2—H2A108.3
S1—Hg1—Br1i96.02 (3)C1—C2—H2B108.3
S1—Hg1—Br2ii75.74 (3)S1—C2—H2B108.3
Br1—Hg1—Br1i86.72 (3)H2A—C2—H2B107.4
Br1—Hg1—Br2ii94.85 (3)C4—C3—S1108.7 (2)
Br2—Hg1—Br1i96.67 (2)C4—C3—H3A110.0
Br2—Hg1—Br2ii90.84 (2)S1—C3—H3A110.0
Br1i—Hg1—Br2ii170.20 (1)C4—C3—H3B110.0
C2—S1—C3104.8 (1)S1—C3—H3B110.0
C2—S1—Hg1107.0 (1)H3A—C3—H3B108.3
C3—S1—Hg1107.87 (8)C3—C4—C4iii114.9 (2)
C2—C1—H1A109.5C3—C4—H4A108.6
C2—C1—H1B109.5C4iii—C4—H4A108.6
H1A—C1—H1B109.5C3—C4—H4B108.6
C2—C1—H1C109.5C4iii—C4—H4B108.6
H1A—C1—H1C109.5H4A—C4—H4B107.5
H1B—C1—H1C109.5
Br1—Hg1—S1—C27.44 (10)Hg1—S1—C2—C152.5 (3)
Br2—Hg1—S1—C2162.75 (10)C2—S1—C3—C4174.26 (17)
Br1—Hg1—S1—C3104.82 (9)Hg1—S1—C3—C472.00 (16)
Br2—Hg1—S1—C384.98 (9)S1—C3—C4—C4iii170.4 (2)
C3—S1—C2—C161.8 (3)
Symmetry codes: (i) x+1, y, z+1/2; (ii) x+3/2, y+1/2, z+1; (iii) x+2, y, z+1/2.
 

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