Iodido{4-phenyl-1-[1-(1,3-thiazol-2-yl-κ<i>N</i>)ethylidene]thiosemicarbazidato-κ^2^<i>N</i>',<i>S</i>}{4-phenyl-1-[1-(1,3-thiazol-2-yl)ethylidene]thiosemicarbazide-κ<i>S</i>}mercury(II)
Dasary, Samuel S. R.; Arumugam, Sri Ranjini; Yu, Hongtao; Venkatraman, Ramaiyer; Fronczek, Frank R.; Acta Crystallographica Section E 67 (2011) m816–m817; doi:10.1107/S160053681101974X

data_2230505
_publ_section_title
;
 Iodido{4-phenyl-1-[1-(1,3-thiazol-2-yl-\k<i>N</i>)ethylidene]thiosemicarbazidato-\k^2^<i>N</i>',<i>S</i>}{4-phenyl-1-[1-(1,3-thiazol-2-yl)ethylidene]thiosemicarbazide-\k<i>S</i>}mercury(II)
;
_journal_coeditor_code           VM2089
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m816
_journal_page_last               m817
_journal_paper_doi               10.1107/S160053681101974X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Hg (C12 H11 N4 S2) I (C12 H12 N4 S2)]'
_chemical_formula_moiety         'C24 H23 Hg I N8 S4'
_chemical_formula_sum            'C24 H23 Hg I N8 S4'
_chemical_formula_weight         879.23
_chemical_name_systematic
;
Iodido{4-phenyl-1-[1-(1,3-thiazol-2-yl-
\k<i>N</i>)ethylidene]thiosemicarbazidato-\k^2^<i>N</i>',<i>S</i>}{4-
phenyl-1-[1-(1,3-thiazol-2-yl)ethylidene]thiosemicarbazide-
\k<i>S</i>}mercury(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.670(13)
_cell_angle_beta                 79.448(12)
_cell_angle_gamma                77.190(13)
_cell_formula_units_Z            2
_cell_length_a                   8.694(2)
_cell_length_b                   10.119(2)
_cell_length_c                   16.801(4)
_cell_measurement_reflns_used    5532
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      2.5
_cell_volume                     1388.8(5)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device
'Nonius KappaCCD diffractometer with an Oxford Cryosystems Cryostream cooler'
_diffrn_measurement_method       '\w and \f'
_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  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0875
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21861
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         26.7
_diffrn_reflns_theta_min         2.8
_exptl_absorpt_coefficient_mu    6.985
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.36
_refine_diff_density_min         -1.27
_refine_ls_extinction_coef       0.00093(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.073
_refine_ls_R_factor_gt           0.042
_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^)+(0.0336P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.077
_refine_ls_wR_factor_ref         0.085
_reflns_number_gt                4289
_reflns_number_total             5837
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vm2089.cif
_cod_data_source_block           I
_cod_database_code               2230505
_cod_database_fobs_code          2230505