Palladium(II) Complexes of Unsymmetrical CNN Pincer Ligands
Martin Bröring; Christian Kleeberg; Silke Köhler; Inorganic Chemistry 47 (2008) 6404–6412; doi:10.1021/ic800507k

data_4305507
_publ_section_title
;
Palladium(II) Complexes of Unsymmetrical CNN Pincer Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6404
_journal_page_last               6412
_journal_paper_doi               10.1021/ic800507k
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C57 H47 Cl2 I N4 P2 Pd'
_chemical_formula_weight         1154.13
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.055(14)
_cell_angle_beta                 86.798(14)
_cell_angle_gamma                82.664(13)
_cell_formula_units_Z            2
_cell_length_a                   12.0384(13)
_cell_length_b                   13.2267(15)
_cell_length_c                   15.940(2)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1.95
_cell_volume                     2496.7(5)
_computing_cell_refinement       'STOE Wincell (X-Area)'
_computing_data_collection       'STOE WinXpose (X-Area)'
_computing_data_reduction        'STOE WinIntegrate (X-Area)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'WinGX v1.64.05'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'IPDS1 (Stoe)'
_diffrn_measurement_method       phi-scans
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24990
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.204
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.650
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         9178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0542P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0788
_reflns_number_gt                7374
_reflns_number_total             9178
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800507k-file003_1.cif
_cod_data_source_block           ck1ck
_cod_database_code               4305507