Bis[<i>S</i>-benzyl-3-(4-<i>n</i>-octyloxybenzylidene)dithiocarbazato-κ^2^<i>N</i>^3^,<i>S</i>']palladium(II)
Tarafder, M. T. H.; Islam, M. A. A. A. A.; Howlader, M. B. H.; Guidolin, N.; Zangrando, E.; Acta Crystallographica Section C 66 (2010) m363–m365; doi:10.1107/S0108270110044008

data_2017902
_publ_section_title
;
 Bis[<i>S</i>-benzyl-3-(4-<i>n</i>-octyloxybenzylidene)dithiocarbazato-\k^2^<i>N</i>^3^,<i>S</i>']palladium(II)
;
_journal_coeditor_code           SQ3259
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m363
_journal_page_last               m365
_journal_paper_doi               10.1107/S0108270110044008
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Pd (C23 H29 N2 O S2)2]'
_chemical_formula_moiety         'C46 H58 N4 O2 Pd S4'
_chemical_formula_sum            'C46 H58 N4 O2 Pd S4'
_chemical_formula_weight         933.60
_chemical_name_systematic
;Bis[<i>S</i>-benzyl-3-(4-<i>n</i>-octyloxybenzylidene)dithiocarbazato-
\k^2^<i>N</i>^3^,<i>S</i>']palladium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.22(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.586(4)
_cell_length_b                   14.082(3)
_cell_length_c                   10.507(2)
_cell_measurement_reflns_used    258
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.07
_cell_measurement_theta_min      2.37
_cell_volume                     2389.0(9)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'XPRESS (MacScience, 2002)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Enraf--Nonius DIP1030 image-plate'
_diffrn_measurement_method       'laser scanner'
_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  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0905
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            27894
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  0.9322
_exptl_absorpt_correction_T_min  0.7424
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Parkin <i>et al.</i>, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.770
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4042
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      0.813
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0296P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                1977
_reflns_number_total             4042
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3259.cif
_cod_data_source_block           I
_cod_original_cell_volume        2389.0(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017902
_cod_database_fobs_code          2017902