<i>cis</i>-Bis[2-(diphenylphosphino)benzenethiolato-κ^2^<i>P</i>,<i>S</i>]palladium(II)
Fierro-Arias, Jaime; Morales-Morales, David; Hernández-Ortega, Simón; Acta Crystallographica Section E 64 (2008) m1196–; doi:10.1107/S1600536808026718

data_2219249
_publ_section_title
<i>cis</i>-Bis[2-(diphenylphosphino)benzenethiolato-\k^2^<i>P</i>,<i>S</i>]palladium(II)
_journal_coeditor_code           BT2741
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1196
_journal_paper_doi               10.1107/S1600536808026718
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Pd (C18 H14 P S)2]'
_chemical_formula_moiety         'C36 H28 P2 Pd S2'
_chemical_formula_sum            'C36 H28 P2 Pd S2'
_chemical_formula_weight         693.04
_chemical_name_systematic
;
<i>cis</i>-Bis[2-(diphenylphosphino)benzenethiolato-
\k^2^<i>P</i>,<i>S</i>]palladium(II)
;
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   9.3060(10)
_cell_length_b                   9.3060(10)
_cell_length_c                   30.069(8)
_cell_measurement_reflns_used    2935
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.93
_cell_measurement_theta_min      2.53
_cell_volume                     2255.2(7)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'omega scans'
_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  0.1126
_diffrn_reflns_av_sigmaI/netI    0.1194
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            18737
_diffrn_reflns_theta_full        25.31
_diffrn_reflns_theta_max         25.31
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  0.9668
_exptl_absorpt_correction_T_min  0.8766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.395
_refine_diff_density_min         -0.313
_refine_ls_abs_structure_details 'Flack (1983), 1113 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.05(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.816
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2749
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.816
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0250P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0836
_reflns_number_gt                1811
_reflns_number_total             2749
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2741.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     ' P 32 2"'
_cod_original_sg_symbol_H-M      'P 32 21'
_cod_database_code               2219249
_cod_database_fobs_code          2219249