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###        Electronic paper (Acta Crystallographica Section E)             ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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#            Copyright International Union of Crystallography                #
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##############################################################################
                                             
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
[μ₂-1,4-Bis(ethylthio)butane-S,S']dibromomercury(II)
;
_chemical_formula_moiety     'C4 H9 Br2 Hg S'
_chemical_formula_sum     'C4 H9 Br2 Hg S'
_chemical_formula_iupac     '[Hg Br2 (C4 H9 S)]'
_chemical_formula_weight     449.58
_chemical_melting_point     'not measured'
_symmetry_cell_setting     'Monoclinic'
_symmetry_space_group_name_H-M     'C 2/c'
_symmetry_space_group_name_Hall     '-C 2yc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     10.019(2)
_cell_length_b     12.952(3)
_cell_length_c     14.798(3)
_cell_angle_alpha     90.00
_cell_angle_beta     106.56(3)
_cell_angle_gamma     90.00
_cell_volume     1840.5(6)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     6480
_cell_measurement_theta_min     3.15
_cell_measurement_theta_max     27.46
_cell_measurement_temperature     293(2)
_exptl_crystal_description     Cubic
_exptl_crystal_colour     Colourless
_exptl_crystal_size_max     0.10
_exptl_crystal_size_mid     0.10
_exptl_crystal_size_min     0.10
_exptl_crystal_density_diffrn     3.245
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1592
_exptl_absorpt_coefficient_mu     25.551
_exptl_absorpt_correction_type     'numerical'
_exptl_absorpt_process_details     '(NUMABS; Higashi, 1995)'
_exptl_absorpt_correction_T_min     0.010
_exptl_absorpt_correction_T_max     0.045
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Rigaku R-AXIS RAPID'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     10.00
_diffrn_reflns_number     7768
_diffrn_reflns_av_R_equivalents     0.0583
_diffrn_reflns_av_sigmaI/netI     0.0517
_diffrn_reflns_theta_min     3.15
_diffrn_reflns_theta_max     26.00
_diffrn_reflns_theta_full     26.00
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -15
_diffrn_reflns_limit_k_max     15
_diffrn_reflns_limit_l_min     -18
_diffrn_reflns_limit_l_max     18
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_refine_special_details
;
 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 > 2sigma(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.
;
_reflns_number_total     1804
_reflns_number_gt     1422
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0466
_refine_ls_R_factor_gt     0.0343
_refine_ls_wR_factor_gt     0.0780
_refine_ls_wR_factor_ref     0.0820
_refine_ls_goodness_of_fit_ref     1.061
_refine_ls_restrained_S_all     1.061
_refine_ls_number_reflns     1804
_refine_ls_number_parameters     73
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0299P)²+4.5708P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.002
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.930
_refine_diff_density_min     -1.632
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S' 0.1246 0.1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Br' 'Br' -0.2901 2.4595
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Hg' 'Hg' -2.3894 9.2266
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'RAPID AUTO (Rigaku, 1998)'
_computing_cell_refinement     'RAPID AUTO'
_computing_data_reduction     'CrystalStructure (Rigaku/MSC, 2002)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXL97'
_computing_publication_material     'SHELXL97'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Hg1 0.656190(11) 0.176119(9) 0.376405(7) 0.05356(4) Uani d . 1 . . Hg
    Br1 0.39588(3) 0.16347(3) 0.344005(18) 0.06137(10) Uani d . 1 . . Br
    Br2 0.77838(3) 0.35225(2) 0.399544(16) 0.05398(8) Uani d . 1 . . Br
    S1 0.84462(6) 0.04247(6) 0.41730(4) 0.04561(19) Uani d . 1 . . S
    C1 0.6446(3) -0.1082(3) 0.3623(2) 0.0837(13) Uani d . 1 . . C
    H1A 0.6084 -0.1713 0.3798 0.126 Uiso calc R 1 . . H
    H1B 0.6707 -0.1188 0.3054 0.126 Uiso calc R 1 . . H
    H1C 0.5745 -0.0554 0.3520 0.126 Uiso calc R 1 . . H
    C2 0.7647(3) -0.0766(3) 0.43668(19) 0.0711(11) Uani d . 1 . . C
    H2A 0.8340 -0.1310 0.4465 0.085 Uiso calc R 1 . . H
    H2B 0.7377 -0.0701 0.4943 0.085 Uiso calc R 1 . . H
    C3 0.9013(3) 0.0193(2) 0.31341(16) 0.0484(8) Uani d . 1 . . C
    H3A 0.9591 -0.0421 0.3222 0.058 Uiso calc R 1 . . H
    H3B 0.8212 0.0085 0.2591 0.058 Uiso calc R 1 . . H
    C4 0.9825(3) 0.1110(2) 0.29731(16) 0.0504(8) Uani d . 1 . . C
    H4A 1.0689 0.1143 0.3479 0.060 Uiso calc R 1 . . H
    H4B 0.9298 0.1729 0.3009 0.060 Uiso calc R 1 . . H
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Hg1 0.03891(5) 0.05592(7) 0.06604(6) 0.00318(5) 0.01526(4) 0.00179(5)
    Br1 0.03434(12) 0.1009(2) 0.04880(12) 0.00173(14) 0.01173(10) 0.00014(14)
    Br2 0.07324(16) 0.05236(15) 0.04045(11) -0.01340(14) 0.02283(10)
                                                                    -0.00122(10)
    S1 0.0401(3) 0.0500(4) 0.0480(3) 0.0059(3) 0.0146(2) 0.0036(3)
    C1 0.0659(19) 0.057(2) 0.129(3) -0.0068(17) 0.0306(18) -0.0070(18)
    C2 0.0872(19) 0.066(2) 0.0691(15) 0.0022(17) 0.0361(13) 0.0095(15)
    C3 0.0404(12) 0.0529(16) 0.0545(12) 0.0033(12) 0.0177(10) -0.0079(11)
    C4 0.0491(13) 0.0503(16) 0.0557(12) -0.0082(13) 0.0213(10) -0.0091(12)
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Hg1 S1 . 2.5050(8) Yes
    Hg1 Br1 . 2.5190(6) Yes
    Hg1 Br1 2_655 3.1571(8) Yes
    Hg1 Br2 . 2.5653(5) Yes
    Hg1 Br2 7_656 3.2123(8) Yes
    S1 C2 . 1.798(3) Yes
    S1 C3 . 1.809(3) Yes
    C1 C2 . 1.440(4) ?
    C1 H1A . 0.9600 ?
    C1 H1B . 0.9600 ?
    C1 H1C . 0.9600 ?
    C2 H2A . 0.9700 ?
    C2 H2B . 0.9700 ?
    C3 C4 . 1.497(4) ?
    C3 H3A . 0.9700 ?
    C3 H3B . 0.9700 ?
    C4 C4 2_755 1.537(5) ?
    C4 H4A . 0.9700 ?
    C4 H4B . 0.9700 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    S1 Hg1 Br1 . . 132.00(2) Yes
    S1 Hg1 Br2 . . 106.51(2) Yes
    Br1 Hg1 Br2 . . 120.800(10)
                              Yes
    S1 Hg1 Br1 . 2_655 96.02(3) Yes
    S1 Hg1 Br2 . 7_656 75.74(3) Yes
    Br1 Hg1 Br1 . 2_655 86.72(3) Yes
    Br1 Hg1 Br2 . 7_656 94.85(3) Yes
    Br2 Hg1 Br1 . 2_655 96.67(2) Yes
    Br2 Hg1 Br2 . 7_656 90.84(2) Yes
    Br1 Hg1 Br2 2_655 7_656 170.200(10)
                                      Yes
    C2 S1 C3 . . 104.80(10)
                          Yes
    C2 S1 Hg1 . . 107.00(10)
                           Yes
    C3 S1 Hg1 . . 107.87(8) Yes
    C2 C1 H1A . . 109.5 ?
    C2 C1 H1B . . 109.5 ?
    H1A C1 H1B . . 109.5 ?
    C2 C1 H1C . . 109.5 ?
    H1A C1 H1C . . 109.5 ?
    H1B C1 H1C . . 109.5 ?
    C1 C2 S1 . . 115.8(2) ?
    C1 C2 H2A . . 108.3 ?
    S1 C2 H2A . . 108.3 ?
    C1 C2 H2B . . 108.3 ?
    S1 C2 H2B . . 108.3 ?
    H2A C2 H2B . . 107.4 ?
    C4 C3 S1 . . 108.7(2) ?
    C4 C3 H3A . . 110.0 ?
    S1 C3 H3A . . 110.0 ?
    C4 C3 H3B . . 110.0 ?
    S1 C3 H3B . . 110.0 ?
    H3A C3 H3B . . 108.3 ?
    C3 C4 C4 . 2_755 114.9(2) ?
    C3 C4 H4A . . 108.6 ?
    C4 C4 H4A 2_755 . 108.6 ?
    C3 C4 H4B . . 108.6 ?
    C4 C4 H4B 2_755 . 108.6 ?
    H4A C4 H4B . . 107.5 ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    Br1 Hg1 S1 C2 . . . . -7.44(10) ?
    Br2 Hg1 S1 C2 . . . . 162.75(10) ?
    Br1 Hg1 S1 C3 . . . . 104.82(9) ?
    Br2 Hg1 S1 C3 . . . . -84.98(9) ?
    C3 S1 C2 C1 . . . . -61.8(3) ?
    Hg1 S1 C2 C1 . . . . 52.5(3) ?
    C2 S1 C3 C4 . . . . -174.26(17) ?
    Hg1 S1 C3 C4 . . . . 72.00(16) ?
    S1 C3 C4 C4 . . . 2_755 -170.4(2) ?
data_global
_journal_date_recd_electronic     2005-10-17
_journal_date_accepted     2005-10-28
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2005
_journal_volume     61
_journal_issue     12
_journal_page_first     m2469
_journal_page_last     m2470
_journal_paper_category     EM
_journal_coeditor_code     IS6139
_publ_contact_author_name     'Professor Che, Guang-Bo'
_publ_contact_author_address
;
Department of Chemistry
Jilin Normal University
Siping 136000
People's Republic of China
;
_publ_contact_author_email     'guangbochejl@yahoo.com'
_publ_contact_author_fax     '?'
_publ_contact_author_phone     '?'
_publ_section_title
;
[μ₂-1,4-Bis(ethylthio)butane-S,S']dibromomercury(II)
;
loop_
    _publ_author_name
    _publ_author_address
    'Liu, Chun-Bo'
;
Department of Chemistry
Jilin Normal University
Siping 136000
People's Republic of China
;
    'Che, Guang-Bo'
;
Department of Chemistry
Jilin Normal University
Siping 136000
People's Republic of China
;
    'Cui, Yun-Cheng'
;
Department of Chemistry
Jilin Normal University
Siping 136000
People's Republic of China
;
    'Li, Chuan-Bi'
;
Department of Chemistry
Jilin Normal University
Siping 136000
People's Republic of China
;
