Crystal structure of {bis[(1<i>H</i>-benzimidazol-2-yl-κ<i>N</i>^3^)methyl]sulfane}dichloridomercury(II)
Bouchouit, Mehdi; Benzerka, Saida; Bouraiou, Abdelmalek; Merazig, Hocine; Belfaitah, Ali; Bouacida, Sofiane; Acta Crystallographica Section E 71 (2015) m253–m254; doi:10.1107/S205698901502349X

data_2241408
_publ_section_title
;
 Crystal structure of
 {bis[(1<i>H</i>-benzimidazol-2-yl-\k<i>N</i>^3^)methyl]sulfane}dichloridomercury(II)
;
_journal_coeditor_code           IM2475
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m253
_journal_page_last               m254
_journal_paper_doi               10.1107/S205698901502349X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Hg Cl2 (C16 H14 N4 S)]'
_chemical_formula_moiety         'C16 H14 Cl2 Hg N4 S'
_chemical_formula_sum            'C16 H14 Cl2 Hg N4 S'
_chemical_formula_weight         565.86
_chemical_name_systematic
{Bis[(1<i>H</i>-benzimidazol-2-yl-\k<i>N</i>^3^)methyl]sulfane}dichloridomercury(II)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.8558(3)
_cell_length_b                   15.4983(4)
_cell_length_c                   16.1108(4)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.55
_cell_measurement_theta_min      2.34
_cell_volume                     3459.65(14)
_computing_cell_refinement
;
SAINT (Bruker, 2011)
;
_computing_data_collection
;
APEX2 (Bruker, 2011)
;
_computing_data_reduction
;
SAINT (Bruker, 2011)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg & Berndt,
2001)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and <i>CRYSCAL</i> (T. Roisnel, local program)
;
_computing_structure_refinement
;
SHELXT (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2002 (Burla <i>et al.</i>,  2005)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            78309
_diffrn_reflns_theta_full        31.17
_diffrn_reflns_theta_max         31.17
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    9.333
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2002)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.928
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         5594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0202
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0162P)^2^+4.1190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.041
_refine_ls_wR_factor_ref         0.0455
_reflns_number_gt                4351
_reflns_number_total             5594
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            im2475sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3459.66(14)
_cod_database_code               2241408
_cod_database_fobs_code 2241408