Bis[<i>N</i>-(4-nitrophenyl)thiobenzamidato]mercury(II)
Habibi, Mohammad Hossein; Fallah Shojaie, Abdollah; Mokhtari, Reza; Brooks, Neil R.; Clegg, William; Acta Crystallographica Section C 63 (2007) m494–m495; doi:10.1107/S010827010704694X

data_2016248
_publ_section_title
;
 Bis[<i>N</i>-(4-nitrophenyl)thiobenzamidato]mercury(II)
;
_journal_coeditor_code           FA3119
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m494
_journal_page_last               m495
_journal_paper_doi               10.1107/S010827010704694X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Hg (C13 H9 N2 O2 S1)2]'
_chemical_formula_moiety         'C26 H18 Hg N4 O4 S2'
_chemical_formula_sum            'C26 H18 Hg N4 O4 S2'
_chemical_formula_weight         715.15
_chemical_name_systematic
;
Bis[<i>N</i>-(4-nitrophenyl)thiobenzamidato]mercury(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.648(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7351(8)
_cell_length_b                   14.3655(14)
_cell_length_c                   17.9804(12)
_cell_measurement_reflns_used    204
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     2492.2(4)
_computing_cell_refinement       'EvalCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2007)'
_computing_publication_material
'SHELXTL (Sheldrick, 2005) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2005)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27468
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         4.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.385
_exptl_absorpt_correction_T_max  0.414
_exptl_absorpt_correction_T_min  0.088
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 2005)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.067
_refine_diff_density_min         -0.777
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0152P)^2^+3.6857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0499
_refine_ls_wR_factor_ref         0.0540
_reflns_number_gt                3779
_reflns_number_total             4332
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3119.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2016248
_cod_database_fobs_code          2016248