[(<i>R</i>)-4,4'-Bis(diphenylphosphino)-2,2',6,6'-tetramethoxy-3,3'-bipyridine-κ^2^<i>P,P</i>']dichloropalladium(II)
Wang, Lailai; Kwok, Waihim; Zhou, Zhongyuan; Acta Crystallographica Section E 58 (2002) m322–m323; doi:10.1107/S1600536802009558

data_2201540
_publ_section_title
'[(<i>R</i>)-4,4'-Bis(diphenylphosphino)-2,2',6,6'-tetramethoxy-3,3'-bipyridine-\k^2^<i>P,P</i>']dichloropalladium(II)'
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m322
_journal_page_last               m323
_journal_paper_doi               10.1107/S1600536802009558
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Pd Cl2 (C38 H34 N2 O4 P2)]'
_chemical_formula_moiety         'C38 H34 Cl2 N2 O4 P2 Pd'
_chemical_formula_sum            'C38 H34 Cl2 N2 O4 P2 Pd'
_chemical_formula_weight         821.91
_chemical_name_systematic
;
A Cationic Palladium (R)-2,2',6,6'-Tetramethoxy-4,4'-Bis(diphenylphosphino)-
3,3'-Bipyridine Complex
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.529(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.551(3)
_cell_length_b                   12.1135(19)
_cell_length_c                   18.410(3)
_cell_measurement_reflns_used    7972
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     3793.7(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1995)'
_computing_data_reduction        'SHELXTL-NT (Bruker, 1995)'
_computing_molecular_graphics    SHELXTL-NT
_computing_publication_material  SHELXTL-NT
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Siemens CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12943
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  0.8514
_exptl_absorpt_correction_T_min  0.8164
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.354
_refine_ls_abs_structure_details '(Flack, 1983), 1740 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8354
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.05P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1554
_reflns_number_gt                5366
_reflns_number_total             6304
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6134.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2201540
_cod_database_fobs_code          2201540