Di-μ-diphenylphosphido-bis{chlorido[(mesitylmethyl)diphenylphosphine-κ<i>P</i>]palladium(II)}
Chahen, Ludovic; Therrien, Bruno; Süss-Fink, Georg; Acta Crystallographica Section E 63 (2007) m1989–m1989; doi:10.1107/S1600536807030280

data_2214171
_publ_section_title
Di-\m-diphenylphosphido-bis{chlorido[(mesitylmethyl)diphenylphosphine-\k<i>P</i>]palladium(II)}
_journal_coeditor_code           DN2205
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1989
_journal_page_last               m1989
_journal_paper_doi               10.1107/S1600536807030280
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pd2 (C12 H10 P)2 Cl2 (C22 H23 P)2]'
_chemical_formula_moiety         'C68 H66 Cl2 P4 Pd2'
_chemical_formula_sum            'C68 H66 Cl2 P4 Pd2'
_chemical_formula_weight         1290.83
_chemical_name_systematic
;
Di-\m-diphenylphosphido-bis{chlorido[(mesitylmethyl)diphenylphosphine-
\kP]palladium(II)]}
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0793(7)
_cell_length_b                   22.6156(14)
_cell_length_c                   22.5499(14)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      2.05
_cell_volume                     6160.2(6)
_computing_cell_refinement       'CELL in IPDS Software'
_computing_data_collection       'EXPOSE in IPDS Software (Stoe & Cie, 2000)'
_computing_data_reduction        'INTEGRATE in IPDS Software'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and Mercury (Version 1.4.1; Bruno <i>et
al.</i>,  2002)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0.81
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f oscillation'
_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  0.0885
_diffrn_reflns_av_sigmaI/netI    0.0800
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            46413
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.980
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.775
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.775
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0284P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0644
_reflns_number_gt                3498
_reflns_number_total             6011
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2205.cif
_cod_data_source_block           I
_cod_database_code               2214171
_cod_database_fobs_code          2214171