Reversible Orthopalladation of Phosphinimine−Imine Dichloropalladium(II) Complexes
Wallis, Christopher J.; Kraft, Ira L.; Murphy, Jeffrey N.; Patrick, Brian O.; Mehrkhodavandi, Parisa; Organometallics 28 (2009) 3889–; doi:10.1021/om900194s

data_4069451
_publ_section_title
;
 Reversible Orthopalladation of Phosphinimine&#x2212;Imine
 Dichloropalladium(II) Complexes
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3889
_journal_paper_doi               10.1021/om900194s
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C40 H35 Cl6 N2 P Pd'
_chemical_formula_weight         893.77
_chemical_name_systematic
;
 ?
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.516(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.1562(12)
_cell_length_b                   22.9851(17)
_cell_length_c                   20.5796(17)
_cell_measurement_reflns_used    5493
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.21
_cell_measurement_theta_min      2.42
_cell_volume                     7989.8(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_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  0.0747
_diffrn_reflns_av_sigmaI/netI    0.0802
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41622
_diffrn_reflns_theta_full        22.55
_diffrn_reflns_theta_max         22.55
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.202
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         10498
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0532
_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^)+(0.0506P)^2^+23.1317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                6986
_reflns_number_total             10498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900194s_si_001.cif
_cod_data_source_block           pm029
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4069451