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>}cadmium(II)
Venkatraman, Ramaiyer; Samuel, Dasary S.; Arslan, Zikri; Hossain, Md. Alamgir; Fronczek, Frank R.; Acta Crystallographica Section E 69 (2013) m246–m247; doi:10.1107/S160053681300915X

data_2237778
_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>}cadmium(II)
;
_journal_coeditor_code           BV2219
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m246
_journal_page_last               m247
_journal_paper_doi               10.1107/S160053681300915X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cd (C12 H11 N4 S2) I (C12 H12 N4 S2)]'
_chemical_formula_moiety         'C24 H23 Cd I N8 S4'
_chemical_formula_sum            'C24 H23 Cd I N8 S4'
_chemical_formula_weight         791.04
_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>}cadmium(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                76.607(2)
_cell_angle_beta                 79.481(2)
_cell_angle_gamma                77.910(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6685(4)
_cell_length_b                   10.1323(5)
_cell_length_c                   16.7220(8)
_cell_measurement_reflns_used    6604
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      30.94
_cell_measurement_theta_min      2.53
_cell_volume                     1383.15(12)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14913
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         31.01
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    2.239
_exptl_absorpt_correction_T_max  0.8963
_exptl_absorpt_correction_T_min  0.7595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.604
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         8142
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0252P)^2^+0.1767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0597
_reflns_number_gt                6715
_reflns_number_total             8142
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2219.cif
_cod_data_source_block           I
_cod_original_cell_volume        1383.15(11)
_cod_database_code               2237778
_cod_database_fobs_code          2237778