Bis[benzyl 3-(3-phenylprop-2-enylidene)dithiocarbazato-κ^2^<i>N</i>^3^,<i>S</i>]cadmium
Reza, M. S.; Islam, M. A. A. A. A.; Tarafder, M. T. H.; Sheikh, M. C.; Zangrando, E.; Acta Crystallographica Section E 68 (2012) m976–m977; doi:10.1107/S1600536812028127

data_2235675
_publ_section_title
;
 Bis[benzyl
 3-(3-phenylprop-2-enylidene)dithiocarbazato-\k^2^<i>N</i>^3^,<i>S</i>]cadmium
;
_journal_coeditor_code           WM2651
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m976
_journal_page_last               m977
_journal_paper_doi               10.1107/S1600536812028127
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd (C17 H15 N2 S2)2]'
_chemical_formula_moiety         'C34 H30 Cd N4 S4'
_chemical_formula_sum            'C34 H30 Cd N4 S4'
_chemical_formula_weight         735.26
_chemical_name_systematic
;
Bis[benzyl 3-(3-phenylprop-2-enylidene)dithiocarbazato-
\k^2^<i>N</i>^3^,<i>S</i>]cadmium
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   36.2497(7)
_cell_length_b                   9.9940(2)
_cell_length_c                   8.9392(2)
_cell_measurement_reflns_used    29242
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.23
_cell_measurement_theta_min      3.66
_cell_volume                     3238.49(12)
_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(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -42
_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            10761
_diffrn_reflns_theta_full        68.26
_diffrn_reflns_theta_max         68.26
_diffrn_reflns_theta_min         4.59
_exptl_absorpt_coefficient_mu    8.047
_exptl_absorpt_correction_T_max  0.448
_exptl_absorpt_correction_T_min  0.325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>ABSCOR</i>; Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.363
_refine_diff_density_min         -0.519
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0606P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                2439
_reflns_number_total             2964
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2651.cif
_cod_data_source_block           I
_cod_database_code               2235675
_cod_database_fobs_code          2235675