Synthesis and Characterization of Iridium(I) and Iridium(III) Complexes Containing Dialkylbiphenylphosphines
O’Connor, Abby R.; Kaminsky, Werner; Chan, Benny C.; Heinekey, D. M.; Goldberg, Karen I.; Organometallics 32 (2013) 4016–; doi:10.1021/om400266d

data_4080956
_publ_section_title
;
 Synthesis and Characterization of Iridium(I) and Iridium(III) Complexes
 Containing Dialkylbiphenylphosphines
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              4016
_journal_paper_doi               10.1021/om400266d
_journal_volume                  32
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C32 H43 Ir P, C32 H12 B F24'
_chemical_formula_sum            'C64 H55 B F24 Ir P'
_chemical_formula_weight         1514.06
_chemical_name_common            iiia0173_0m
_chemical_name_systematic
;
iiia0173_0m
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2010-02-25T12:16:11-00:00
_audit_creation_method           'APEX2 v2010.1-2'
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 98.205(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   36.331(5)
_cell_length_b                   13.045(5)
_cell_length_c                   25.413(5)
_cell_measurement_reflns_used    575
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_measurement_wavelength     0.71073
_cell_volume                     11921(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            339743
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         30.58
_diffrn_reflns_theta_min         1.62
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.384
_exptl_absorpt_correction_T_max  0.7629
_exptl_absorpt_correction_T_min  0.6874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6016
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         5.887
_refine_diff_density_min         -1.134
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     889
_refine_ls_number_reflns         18257
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0436P)^2^+92.3152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                16196
_reflns_number_total             18257
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om400266d_si_002.cif
_cod_data_source_block           iiia0173_0m
_cod_database_code               4080956