Crystal structure of dichloridobis(<i>N</i>,<i>N</i>'-dimethylthiourea-κ<i>S</i>)mercury(II)
Shaheen, Muhammad Ashraf; Munawar, Aisha; Sadaf, Haseeba; Tahir, Muhammad Nawaz; Isab, Anvarhusein A.; Ahmad, Saeed; Acta Crystallographica Section E 71 (2015) 1061–1063; doi:10.1107/S2056989015015406

data_2241026
_publ_section_title
;
 Crystal structure of
 dichloridobis(<i>N</i>,<i>N</i>'-dimethylthiourea-\k<i>S</i>)mercury(II)
;
_journal_coeditor_code           WM5202
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1061
_journal_page_last               1063
_journal_paper_doi               10.1107/S2056989015015406
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Hg Cl2 (C3 H8 N S)2]'
_chemical_formula_moiety         'C6 H16 Cl2 Hg N4 S2'
_chemical_formula_sum            'C6 H16 Cl2 Hg N4 S2'
_chemical_formula_weight         479.84
_chemical_name_systematic
;
Dichloridobis(<i>N</i>,<i>N</i>'-dimethylthiourea-\k<i>S</i>)mercury(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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
_cell_angle_beta                 107.955(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1434(12)
_cell_length_b                   8.9971(3)
_cell_length_c                   12.6596(9)
_cell_measurement_reflns_used    1556
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.990
_cell_volume                     1424.12(17)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014/6  (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.50
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       \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  0.0314
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12262
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.990
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.453
_exptl_absorpt_correction_T_max  0.265
_exptl_absorpt_correction_T_min  0.106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.315
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0177
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0168P)^2^+0.5950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0363
_refine_ls_wR_factor_ref         0.0375
_reflns_number_gt                1556
_reflns_number_total             1721
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5202sup1.cf
_cod_data_source_block           I
_cod_database_code               2241026
_cod_database_fobs_code 2241026