Crystal structure of bis[S-hexyl 3-(4-methylbenzylidene)dithiocarbazato-κ2N3,S]palladium(II)
Begum, M. Sabina; Howlader, M. Belayet Hossain; Sheikh, M. Chanmiya; Miyatake, Ryuta; Zangrando, Ennio; Acta Crystallographica Section E Crystallographic Communications 71 (2015) m63–; doi:10.1107/S2056989015002236

data_2019861
_publ_section_title
;
 Crystal structure of bis[S-hexyl
 3-(4-methylbenzylidene)dithiocarbazato-\k2N3,S]palladium(II)
;
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              m63
_journal_paper_doi               10.1107/S2056989015002236
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Pd (C15 H21 N2 S2)2]'
_chemical_formula_moiety         'C30 H42 N4 Pd S4'
_chemical_formula_sum            'C30 H42 N4 Pd S4'
_chemical_formula_weight         693.32
_chemical_name_systematic
;
Bis[<i>S</i>-hexyl
3-(4-methylbenzylidene)dithiocarbazato-\k^2^<i>N</i>^3^,<i>S</i>]palladium(II)
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 116.810(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.3559(11)
_cell_length_b                   9.6747(5)
_cell_length_c                   10.3368(6)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      66.98
_cell_measurement_theta_min      4.79
_cell_volume                     1638.37(16)
_computing_cell_refinement
;
RAPID-AUTO (Rigaku, 2010)
;
_computing_data_collection
;
RAPID-AUTO (Rigaku, 2010)
;
_computing_data_reduction
;
RAPID-AUTO (Rigaku, 2010)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1198
_diffrn_reflns_av_sigmaI/netI    0.1135
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9318
_diffrn_reflns_theta_full        65.08
_diffrn_reflns_theta_max         65.08
_diffrn_reflns_theta_min         4.79
_exptl_absorpt_coefficient_mu    7.141
_exptl_absorpt_correction_T_max  0.5072
_exptl_absorpt_correction_T_min  0.2683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Rigaku, 1995)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.072
_refine_diff_density_min         -1.315
_refine_ls_abs_structure_details
;
Flack (1983), 1218 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.34(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2710
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0905
_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^)+(0.1251P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2136
_refine_ls_wR_factor_ref         0.2245
_reflns_number_gt                2121
_reflns_number_total             2710
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5071sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2019861
_cod_database_fobs_code          2019861