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_4086102
_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 Pd, C4 H8 O'
_chemical_formula_sum            'C40 H36 Bi Cl O P2 Pd'
_chemical_formula_weight         945.46
_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                 100.032(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3288(11)
_cell_length_b                   9.8081(5)
_cell_length_c                   27.2889(16)
_cell_measurement_reflns_used    15910
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.71
_cell_measurement_theta_min      2.21
_cell_volume                     3512.9(4)
_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_molecular_graphics    'PLATON, 1990'
_computing_publication_material  'PLATON, 1990'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.809
_diffrn_measured_fraction_theta_max 0.802
_diffrn_measurement_device_type  'STOE IPDS2theta'
_diffrn_measurement_method       'rotation method'
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            10451
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.15
_diffrn_reflns_theta_min         2.86
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    5.713
_exptl_absorpt_correction_T_max  0.6579
_exptl_absorpt_correction_T_min  0.1786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Spek, 2003'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.181
_refine_diff_density_min         -1.450
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0864P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                4617
_reflns_number_total             5625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00439_si_004.cif
_cod_data_source_block           ct167
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4086097--4086102.cif.
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4086102