<i>trans</i>-Dichloridobis[diphenyl(4-vinylphenyl)phosphane-κ<i>P</i>]palladium(II)
Meijboom, Reinout; Acta Crystallographica Section E 67 (2011) m1663–; doi:10.1107/S1600536811044795

data_2232652
_publ_section_title
;
 <i>trans</i>-Dichloridobis[diphenyl(4-vinylphenyl)phosphane-\k<i>P</i>]palladium(II)
;
_journal_coeditor_code           FI2114
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1663
_journal_paper_doi               10.1107/S1600536811044795
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Pd Cl2 (C20 H17 P)2]'
_chemical_formula_moiety         'C40 H34 Cl2 P2 Pd'
_chemical_formula_sum            'C40 H34 Cl2 P2 Pd'
_chemical_formula_weight         753.91
_chemical_name_systematic
;
<i>trans</i>-Dichloridobis[diphenyl(4-vinylphenyl)phosphane-
\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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                67.683(2)
_cell_angle_beta                 86.366(2)
_cell_angle_gamma                61.979(2)
_cell_formula_units_Z            1
_cell_length_a                   9.9495(3)
_cell_length_b                   9.9512(3)
_cell_length_c                   10.4387(4)
_cell_measurement_reflns_used    5189
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.06
_cell_measurement_theta_min      4.63
_cell_volume                     835.62(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 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 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5829
_diffrn_reflns_theta_full        24.62
_diffrn_reflns_theta_max         24.62
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.84
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.055
_refine_diff_density_max         1.659
_refine_diff_density_min         -0.748
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+2.1233P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                2682
_reflns_number_total             2723
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            fi2114.cif
_cod_data_source_block           I
_cod_database_code               2232652
_cod_database_fobs_code          2232652