Dichloridobis(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylthiourea-κ<i>S</i>)mercury(II)
Nawaz, Sidra; Sadaf, Haseeba; Fettouhi, Mohammed; Fazal, Atif; Ahmad, Saeed; Acta Crystallographica Section E 66 (2010) m952–; doi:10.1107/S1600536810028138

data_2227117
_publ_section_title
;
 Dichloridobis(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylthiourea-\k<i>S</i>)mercury(II)
;
_journal_coeditor_code           WM2376
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m952
_journal_paper_doi               10.1107/S1600536810028138
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Hg Cl2 (C5 H12 N2 S)2]'
_chemical_formula_moiety         'C10 H24 Cl2 Hg N4 S2'
_chemical_formula_sum            'C10 H24 Cl2 Hg N4 S2'
_chemical_formula_weight         535.94
_chemical_name_systematic
;
Dichloridobis(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylthiourea-
\k<i>S</i>)mercury(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 130.8340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.7418(12)
_cell_length_b                   9.5920(6)
_cell_length_c                   13.5177(9)
_cell_measurement_reflns_used    12167
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.56
_cell_volume                     1838.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'SMART (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX area detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12167
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.882
_exptl_absorpt_correction_T_max  0.4416
_exptl_absorpt_correction_T_min  0.1827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colourless
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.790
_refine_ls_extinction_coef       0.00244(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         2281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0195
_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^)+(0.0109P)^2^+2.5249P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0392
_refine_ls_wR_factor_ref         0.0401
_reflns_number_gt                2103
_reflns_number_total             2281
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2376.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2227117
_cod_database_fobs_code          2227117