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_4086100
_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         'C36 H28 Bi Cl P2 Pt, C H2 Cl2'
_chemical_formula_sum            'C37 H30 Bi Cl3 P2 Pt'
_chemical_formula_weight         1046.97
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                80.455(3)
_cell_angle_beta                 78.372(3)
_cell_angle_gamma                86.488(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0310(10)
_cell_length_b                   13.0693(12)
_cell_length_c                   13.4585(13)
_cell_measurement_reflns_used    9608
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.39
_cell_volume                     1703.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            57949
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.374
_diffrn_reflns_theta_min         2.342
_exptl_absorpt_coefficient_mu    9.615
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.041
_exptl_crystal_description       fragment
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.091
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         8494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0150
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0058P)^2^+2.1872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0343
_refine_ls_wR_factor_ref         0.0348
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8130
_reflns_number_total             8494
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00439_si_001.cif
_cod_data_source_block           ct363
_cod_depositor_comments
'Adding full bibliography for 4086097--4086102.cif.'
_cod_database_code               4086100
_shelx_estimated_absorpt_t_min   0.292
_shelx_estimated_absorpt_t_max   0.553
_shelxl_version_number           2013-4
_shelx_res_checksum              68405
_shelx_hkl_checksum              19844