[1,5-Bis(4-fluorophenyl)thiocarbazonato-κ^2^<i>N</i>^5^,<i>S</i>]phenylmercury(II) dichloromethane hemisolvate
von Eschwege, Karel G.; Muller, Fabian; Muller, Alfred; Acta Crystallographica Section E 67 (2011) m1858–m1859; doi:10.1107/S1600536811050331

data_2233062
_publ_section_title
;
 [1,5-Bis(4-fluorophenyl)thiocarbazonato-\k^2^<i>N</i>^5^,<i>S</i>]phenylmercury(II)
 dichloromethane hemisolvate
;
_journal_coeditor_code           ZQ2140
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1858
_journal_page_last               m1859
_journal_paper_doi               10.1107/S1600536811050331
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Hg (C6 H5) (C13 H9 F2 N4 S)], 0.5C H2 Cl2'
_chemical_formula_moiety         'C19 H14 F2 Hg N4 S, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C19.5 H15 Cl F2 Hg N4 S'
_chemical_formula_weight         611.46
_chemical_name_systematic
;
[1,5-Bis(4-fluorophenyl)thiocarbazonato-
\k^2^<i>N</i>^5^,<i>S</i>]phenylmercury(II)} dichloromethane hemisolvate
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 116.8180(10)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   31.996(3)
_cell_length_b                   10.1889(9)
_cell_length_c                   26.892(2)
_cell_measurement_reflns_used    9279
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.66
_cell_volume                     7824.0(12)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.4
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX DUO 4K CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            94461
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.144
_exptl_absorpt_correction_T_max  0.441
_exptl_absorpt_correction_T_min  0.106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4656
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.097
_refine_diff_density_min         -2.472
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0197P)^2^+88.7759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0744
_reflns_number_gt                8965
_reflns_number_total             9726
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zq2140.cif
_cod_data_source_block           I
_cod_original_cell_volume        7823.8(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C19.5 H15 Cl1 F2 Hg1 N4 S1'
_cod_database_code               2233062
_cod_database_fobs_code          2233062