Bis[<i>S</i>-hexyl (<i>E</i>)-3-(4-methoxybenzylidene)dithiocarbazato-κ^2^<i>N</i>^3^,<i>S</i>]palladium(II)
Zangrando, E.; Begum, M. S.; Howlader, M. B. H.; Sheikh, M. C.; Miyatake, R.; IUCrData 1 (2016) x160521–; doi:10.1107/S2414314616005216

data_1543042
_publ_section_title
;
 Bis[<i>S</i>-hexyl
 (<i>E</i>)-3-(4-methoxybenzylidene)dithiocarbazato-\k^2^<i>N</i>^3^,<i>S</i>]palladium(II)
;
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x160521
_journal_paper_doi               10.1107/S2414314616005216
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Pd (C15 H21 N2 O S2)2]'
_chemical_formula_moiety         'C30 H42 N4 O2 Pd S4'
_chemical_formula_sum            'C30 H42 N4 O2 Pd S4'
_chemical_formula_weight         725.33
_chemical_name_systematic
;Bis[<i>S</i>-hexyl
(<i>E</i>)-3-(4-methoxybenzylidene)dithiocarbazato-\k^2^<i>N</i>^3^,<i>S</i>]palladium(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.8429(14)
_cell_angle_beta                 98.1733(18)
_cell_angle_gamma                100.3441(11)
_cell_formula_units_Z            1
_cell_length_a                   4.54371(18)
_cell_length_b                   11.6697(6)
_cell_length_c                   15.5677(8)
_cell_measurement_reflns_used    7004
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.13
_cell_volume                     803.11(7)
_computing_cell_refinement
;
RAPID-AUTO (Rigaku, 2001)
;
_computing_data_collection
;
RAPID-AUTO (Rigaku, 2001)
;
_computing_data_reduction
;
RAPID-AUTO (Rigaku, 2001)
;
_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>,  1993)
;
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0172
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6642
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             376.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     189
_refine_ls_number_reflns         2935
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0251P)^2^+0.3967P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0567
_reflns_number_gt                2802
_reflns_number_total             2935
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            is4004sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        803.10(7)
_cod_database_code               1543042
_cod_database_fobs_code 1543042