[2-(Diphenylphosphanyl)benzenethiolato-κ^2^<i>P</i>,<i>S</i>](pyridine-2-thiolato-κ<i>S</i>)(triphenylphosphine-κ<i>P</i>)palladium(II)
Ríos-Sanchez, Raúl; Hernández-Ortega, Simón; Morales-Morales, David; Avila-Sorrosa, Alcives; Acta Crystallographica Section E 66 (2010) m1170–m1171; doi:10.1107/S160053681003357X

data_2227624
_publ_section_title
;
 [2-(Diphenylphosphanyl)benzenethiolato-\k^2^<i>P</i>,<i>S</i>](pyridine-2-thiolato-\k<i>S</i>)(triphenylphosphine-\k<i>P</i>)palladium(II)
;
_journal_coeditor_code           HY2339
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1170
_journal_page_last               m1171
_journal_paper_doi               10.1107/S160053681003357X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Pd (C5 H4 N S) (C18 H14 P S) (C18 H15 P)]'
_chemical_formula_moiety         'C41 H33 N P2 Pd S2'
_chemical_formula_sum            'C41 H33 N P2 Pd S2'
_chemical_formula_weight         772.14
_chemical_name_systematic
;
[2-(Diphenylphosphanyl)benzenethiolato-\k^2^<i>P</i>,<i>S</i>](pyridine-2-
thiolato-\k<i>S</i>)(triphenylphosphine-\k<i>P</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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.623(5)
_cell_angle_beta                 76.379(5)
_cell_angle_gamma                75.135(5)
_cell_formula_units_Z            2
_cell_length_a                   11.399(5)
_cell_length_b                   12.178(5)
_cell_length_c                   13.467(5)
_cell_measurement_reflns_used    3920
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.60
_cell_measurement_theta_min      2.24
_cell_volume                     1753.5(12)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0726
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14855
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.9625
_exptl_absorpt_correction_T_min  0.7796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         6429
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0518P)^2^+0.5024P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                4588
_reflns_number_total             6429
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2339.cif
_cod_data_source_block           I
_cod_database_code               2227624
_cod_database_fobs_code          2227624