<i>trans</i>-Dichloridobis[diphenyl(thiophen-2-yl)phosphane-κ<i>P</i>]palladium(II)
Burgoyne, Andrew R.; Meijboom, Reinout; Chiririwa, Haleden; Kirsten, Leo; Acta Crystallographica Section E 68 (2012) m588–; doi:10.1107/S160053681201478X

data_2234637
_publ_section_title
;
 <i>trans</i>-Dichloridobis[diphenyl(thiophen-2-yl)phosphane-\k<i>P</i>]palladium(II)
;
_journal_coeditor_code           HB6729
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m588
_journal_paper_doi               10.1107/S160053681201478X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Pd Cl2 (C16 H13 P1 S1)2]'
_chemical_formula_moiety         'C32 H26 Cl2 P2 Pd S2'
_chemical_formula_sum            'C32 H26 Cl2 P2 Pd S2'
_chemical_formula_weight         713.91
_chemical_name_systematic
;
<i>trans</i>-Dichloridobis[diphenyl(thiophen-2-yl)phosphane-
\k<i>P</i>]palladium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 110.14(4)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   9.019(2)
_cell_length_b                   18.427(4)
_cell_length_c                   9.658(2)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.51
_cell_volume                     1506.9(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker X8 APEXII 4K KappaCCD'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0135
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20792
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.060
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             720.0
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.163
_refine_diff_density_max         1.539
_refine_diff_density_min         -1.488
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3747
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0193P)^2^+7.7351P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                3591
_reflns_number_total             3747
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hb6729.cif
_cod_data_source_block           I
_cod_original_cell_volume        1507.0(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2234637
_cod_database_fobs_code          2234637