[1,5-Bis(2-methoxyphenyl)thiocarbazonato-κ^2^<i>N</i>^1^,<i>S</i>]phenylmercury(II)
von Eschwege, Karel; Muller, Fabian; Muller, Alfred; Acta Crystallographica Section E 67 (2011) m1804–; doi:10.1107/S1600536811049099

data_2233061
_publ_section_title
;
 [1,5-Bis(2-methoxyphenyl)thiocarbazonato-\k^2^<i>N</i>^1^,<i>S</i>]phenylmercury(II)
;
_journal_coeditor_code           ZQ2138
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1804
_journal_paper_doi               10.1107/S1600536811049099
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Hg (C6 H5) (C15 H15 N4 O2 S)]'
_chemical_formula_moiety         'C21 H20 Hg N4 O2 S'
_chemical_formula_sum            'C21 H20 Hg N4 O2 S'
_chemical_formula_weight         593.06
_chemical_name_systematic
;
[1,5-Bis(2-methoxyphenyl)thiocarbazonato-
\k^2^<i>N</i>^5^,<i>S</i>]phenylmercury(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 90.106(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2113(16)
_cell_length_b                   18.2730(18)
_cell_length_c                   7.4649(8)
_cell_measurement_reflns_used    5470
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      2.68
_cell_volume                     2074.9(4)
_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      299(2)
_diffrn_detector_area_resol_mean 8.4
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0416
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17400
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    7.543
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.155
_refine_diff_density_min         -0.89
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         5107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0360P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.076
_reflns_number_gt                4107
_reflns_number_total             5107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zq2138.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233061
_cod_database_fobs_code          2233061