Dibromido(2,2'-dimethyl-4,4'-bi-1,3-thiazole-κ^2^<i>N</i>,<i>N</i>')mercury(II)
Abedi, Anita; Acta Crystallographica Section E 67 (2011) m76–m77; doi:10.1107/S1600536810051494

data_2228753
_publ_section_title
;
 Dibromido(2,2'-dimethyl-4,4'-bi-1,3-thiazole-\k^2^<i>N</i>,<i>N</i>')mercury(II)
;
_journal_coeditor_code           HY2386
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m76
_journal_page_last               m77
_journal_paper_doi               10.1107/S1600536810051494
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Hg Br2 (C8 H8 N2 S2)]'
_chemical_formula_moiety         'C8 H8 Br2 Hg N2 S2'
_chemical_formula_sum            'C8 H8 Br2 Hg N2 S2'
_chemical_formula_weight         556.69
_chemical_name_systematic
;
Dibromido(2,2'-dimethyl-4,4'-bi-1,3-thiazole-\k^2^<i>N</i>,<i>N</i>')mercury(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.4456(11)
_cell_angle_beta                 85.3290(11)
_cell_angle_gamma                77.1162(11)
_cell_formula_units_Z            4
_cell_length_a                   10.2799(6)
_cell_length_b                   11.1595(7)
_cell_length_c                   11.6821(7)
_cell_measurement_reflns_used    2931
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      3.0
_cell_volume                     1302.02(14)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and <i>Mercury</i> (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20881
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    18.249
_exptl_absorpt_correction_T_max  0.240
_exptl_absorpt_correction_T_min  0.070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.281
_refine_diff_density_min         -1.675
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         6912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0299P)^2^+2.0838P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0623
_reflns_number_gt                5865
_reflns_number_total             6912
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2386.cif
_cod_data_source_block           I
_cod_database_code               2228753
_cod_database_fobs_code          2228753