Bis[<i>S</i>-hexyl 3-(thiophen-2-ylmethylidene)dithiocarbazato-κ^2^<i>N</i>^3^,<i>S</i>]palladium(II)
Begum, K.; Sheikh, M. C.; Miyatake, R.; Zangrando, E.; Begum, M. S.; IUCrData 1 (2016) x161132–; doi:10.1107/S2414314616011329

data_1543682
_publ_section_title
;
 Bis[<i>S</i>-hexyl
 3-(thiophen-2-ylmethylidene)dithiocarbazato-\k^2^<i>N</i>^3^,<i>S</i>]palladium(II)
;
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x161132
_journal_paper_doi               10.1107/S2414314616011329
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Pd (C12 H17 N2 S3)2]'
_chemical_formula_moiety         'C24 H34 N4 Pd S6'
_chemical_formula_sum            'C24 H34 N4 Pd S6'
_chemical_formula_weight         677.32
_chemical_name_systematic
'Bis[<i>S</i>-hexyl 3-(thiophen-2-ylmethylidene)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
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.9290(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.9118(3)
_cell_length_b                   10.37486(19)
_cell_length_c                   20.6696(4)
_cell_measurement_reflns_used    23915
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.02
_cell_volume                     2895.58(10)
_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
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27863
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.095
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Rigaku, 1995)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1392.00
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.410
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     318
_refine_ls_number_reflns         6611
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.7505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0554
_reflns_number_gt                5991
_reflns_number_total             6611
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            rz4003sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1543682
_cod_database_fobs_code 1543682