Electron-Poor Pentafluorophenyl-Substituted PCP‒Palladium Pincer Complexes
Chase, Preston A.; Gagliardo, Marcella; Lutz, Martin; Spek, Anthony L.; van Klink, Gerard P. M.; van Koten, Gerard; Organometallics 24 (2005) 2016–2019; doi:10.1021/om0500063

data_1100894
_publ_section_title
;
 Electron-Poor Pentafluorophenyl-Substituted PCP--Palladium Pincer Complexes
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2016
_journal_page_last               2019
_journal_paper_doi               10.1021/om0500063
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C32 H7 Cl F20 P2 Pd, 2.1(C7 H8)'
_chemical_formula_sum            'C46.7 H23.8 Cl F20 P2 Pd'
_chemical_formula_weight         1168.65
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 122.5592(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4853(1)
_cell_length_b                   13.6515(1)
_cell_length_c                   26.0274(2)
_cell_measurement_reflns_used    83708
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     4637.39(6)
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            77297
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2308
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         10621
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0781P)^2^+5.6672P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1381
_reflns_number_gt                8624
_reflns_number_total             10621
_reflns_threshold_expression     I>2\s(I)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C46.70 H23.80 Cl F20 P2 Pd'
_cod_database_code               1100894