Crystal structure of (pyridine-N)bis(N,N-dibenzyldithiocarbamato)cadmium (II), Cd(C~5~H~5~N)[S~2~CN(C~6~H~5~CH~2~)~2~]~2~
F.-X. Wei; X. Yin; W.-G. Zhang; J. Fan; X.-H. Jiang; S.-L. Wang; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 417–419; doi:

data_8101809
_publ_section_title
;
Crystal structure of (pyridine-N)bis(N,N-dibenzyldithiocarbamato)cadmium
(II), Cd(C~5~H~5~N)[S~2~CN(C~6~H~5~CH~2~)~2~]~2~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              417
_journal_page_last               419
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'C35 H33 Cd N3 S4'
_chemical_formula_weight         736.28
_chemical_name_systematic
; 
 (pyridine-N)[bis(N,N-dibenzyldithiocarbamato)cadmium(II) 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 103.5010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.562(2)
_cell_length_b                   9.5395(6)
_cell_length_c                   19.8918(12)
_cell_measurement_reflns_used    5477
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.39
_cell_volume                     6746.2(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       phi/omega
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23368
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_T_max  0.7204
_exptl_absorpt_correction_T_min  0.6552
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blck
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         7742
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0549P)^2^+11.4373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                6965
_reflns_number_total             7742
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1570.cff
_cod_data_source_block           5027a
_cod_original_sg_symbol_H-M      C12/c1
_cod_database_code               8101809