Electron-Rich CpIr(biphenyl-2,2'-diyl) Complexes with π-Accepting Carbon Donor Ligands.
Graeupner, Jonathan; Brewster, Timothy P.; Blakemore, James D.; Schley, Nathan D.; Thomsen, Julianne M.; Brudvig, Gary W.; Hazari, Nilay; Crabtree, Robert H.; Organometallics 31 (2012) 7158–7164; doi:10.1021/om300696t

data_4079350
_publ_section_title
;
 Electron-Rich CpIr(biphenyl-2,2'-diyl) Complexes with \p-Accepting Carbon
 Donor Ligands.
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              7158
_journal_page_last               7164
_journal_paper_doi               10.1021/om300696t
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C43 H40 Cl2 Ir2'
_chemical_formula_sum            'C43 H40 Cl2 Ir2'
_chemical_formula_weight         1012.14
_space_group_IT_number           106
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      106
_symmetry_space_group_name_Hall  'P 4c -2ab'
_symmetry_space_group_name_H-M   'P 42 b c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   25.3156(15)
_cell_length_b                   25.3156(15)
_cell_length_c                   10.7989(7)
_cell_measurement_reflns_used    48737
_cell_measurement_temperature    223
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      3.06
_cell_volume                     6920.8(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 6.849
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  SCX-MINI
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1132
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            57705
_diffrn_reflns_theta_full        27.11
_diffrn_reflns_theta_max         27.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.890
_exptl_absorpt_correction_T_max  0.729
_exptl_absorpt_correction_T_min  0.413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3888.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.380
_refine_diff_density_min         -0.830
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  3572 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.018(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7594
_refine_ls_number_restraints     1
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0303P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                5960
_reflns_number_total             7594
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om300696t_si_002.cif
_cod_data_source_block           COD[CpIr(biph)]2
_cod_depositor_comments
'Adding full bibliography for 4079349--4079350.cif.'
_cod_database_code               4079350