PBiP Pincer Complexes of Platinum, Palladium, and Iridium Featuring Metal‒Metal Bonds Synthesized by Oxidative Addition of Bismuth‒Halide Bonds
Tschersich, Carolin; Braun, Beatrice; Herwig, Christian; Limberg, Christian; Organometallics 34 (2015) 3782–; doi:10.1021/acs.organomet.5b00439

data_4086101
_publ_section_title
;
 PBiP Pincer Complexes of Platinum, Palladium, and Iridium Featuring
 Metal--Metal Bonds Synthesized by Oxidative Addition of Bismuth--Halide
 Bonds
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3782
_journal_paper_doi               10.1021/acs.organomet.5b00439
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C48 H37 Bi Cl F6 Ir O2 P2'
_chemical_formula_sum            'C48 H37 Bi Cl F6 Ir O2 P2'
_chemical_formula_weight         1258.34
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 130.216(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1085(3)
_cell_length_b                   32.8400(7)
_cell_length_c                   15.7403(4)
_cell_measurement_reflns_used    2064
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.191
_cell_measurement_theta_min      3.195
_cell_volume                     4384.8(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44772
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.191
_diffrn_reflns_theta_min         3.195
_exptl_absorpt_coefficient_mu    7.238
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   PLATON
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_description       plate
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.001
_refine_diff_density_min         -2.272
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         11750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0416P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0893
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9262
_reflns_number_total             11750
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00439_si_006.cif
_cod_data_source_block           ct342
_cod_depositor_comments
'Adding full bibliography for 4086097--4086102.cif.'
_cod_database_code               4086101
_shelx_estimated_absorpt_t_min   0.275
_shelx_estimated_absorpt_t_max   0.812
_shelxl_version_number           2013-4
_shelx_res_checksum              13029
_shelx_hkl_checksum              18760