Bis[benzyl <i>N</i>'-(3-phenylprop-2-enylidene)dithiocarbazato-κ^2^<i>N</i>',<i>S</i>]mercury(II)
Islam, M. A. A. A. A.; Reza, M. S.; Tarafder, M. T. H.; Sheikh, M. C.; Zangrando, E.; Acta Crystallographica Section E 68 (2012) m924–m925; doi:10.1107/S1600536812025901

data_2235726
_publ_section_title
;
 Bis[benzyl
 <i>N</i>'-(3-phenylprop-2-enylidene)dithiocarbazato-\k^2^<i>N</i>',<i>S</i>]mercury(II)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m924
_journal_page_last               m925
_journal_paper_doi               10.1107/S1600536812025901
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Hg (C17 H15 N2 S2)2]'
_chemical_formula_moiety         'C34 H30 Hg N4 S4'
_chemical_formula_sum            'C34 H30 Hg N4 S4'
_chemical_formula_weight         823.49
_chemical_melting_point_gt       472
_chemical_melting_point_lt       473
_chemical_name_systematic
;
Bis[benzyl <i>N'</i>-(3-phenylprop-2-enylidene)dithiocarbazato-\k^2^
<i>N</i>',<i>S</i>]mercury(II)
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   36.3639(6)
_cell_length_b                   10.11949(10)
_cell_length_c                   8.77097(10)
_cell_measurement_reflns_used    33993
_cell_measurement_temperature    173
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      3.65
_cell_volume                     3227.58(7)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1995)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1995)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 1995)'
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2010)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'Rigaku R-AXIS RAPID CCD-detector diffractometer'
_diffrn_measurement_method       ' \w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1132
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            33943
_diffrn_reflns_theta_full        68.26
_diffrn_reflns_theta_max         68.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.209
_exptl_absorpt_correction_T_max  0.249
_exptl_absorpt_correction_T_min  0.194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1624.00
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.760
_refine_diff_density_min         -2.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2957
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0485P)^2^+2.6351P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                2829
_reflns_number_total             2957
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            zs2213.cif
_cod_data_source_block           I
_cod_database_code               2235726
_cod_database_fobs_code          2235726