{Bis[2-(dicyclohexylphosphino)phenyl]methylsilyl-κ^3^<i>P</i>,<i>Si</i>,<i>P</i>'}chloridopalladium(II)
Li, Yong-Hua; Zhang, Yuan; Zhao, Min-Min; Yuan, Yu-Yu; Acta Crystallographica Section E 64 (2008) m1271–; doi:10.1107/S1600536808028961

data_2219606
_publ_section_title
{Bis[2-(dicyclohexylphosphino)phenyl]methylsilyl-\k^3^<i>P</i>,<i>Si</i>,<i>P</i>'}chloridopalladium(II)
_journal_coeditor_code           HK2519
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1271
_journal_paper_doi               10.1107/S1600536808028961
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Pd (C37 H55 P2 Si) Cl]'
_chemical_formula_moiety         'C37 H55 Cl P2 Pd Si'
_chemical_formula_sum            'C37 H55 Cl P2 Pd Si'
_chemical_formula_weight         731.69
_chemical_name_systematic
;
{Bis[2-(dicyclohexylphosphino)phenyl]methylsilyl-
\k^3^<i>P</i>,<i>Si</i>,<i>P</i>'}chloridopalladium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.55(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.079(3)
_cell_length_b                   16.632(3)
_cell_length_c                   17.739(4)
_cell_measurement_reflns_used    8380
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.64
_cell_volume                     3658.3(15)
_computing_cell_refinement       'CrystalClear, Rigaku, 2005'
_computing_data_collection       'CrystalClear, Rigaku, 2005'
_computing_data_reduction        'CrystalStructure (Rigaku, 2005)'
_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      153(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26471
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear, Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         8379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0286P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0591
_reflns_number_gt                6612
_reflns_number_total             8379
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2519.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219606
_cod_database_fobs_code          2219606