Synthesis, Characterization, and Catalytic Properties of New Electrophilic Iridium(III) Complexes Containing the (R)-(+)-2,2'-Bis(diphenylphosphino)-1,1'-binaphthyl Ligand
Abdurrahman C. Atesin; Jing Zhang; Tulaza Vaidya; William W. Brennessel; Alison J. Frontier; Richard Eisenberg; Inorganic Chemistry 49 (2010) 4331–4342; doi:10.1021/ic100300y

data_4315413
_publ_section_title
;
 Synthesis, Characterization, and Catalytic Properties of New
 Electrophilic Iridium(III) Complexes Containing the
 (R)-(+)-2,2'-Bis(diphenylphosphino)-1,1'-binaphthyl Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4331
_journal_page_last               4342
_journal_paper_doi               10.1021/ic100300y
_journal_volume                  49
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C46 H35 I2 Ir O P2, C H2 Cl2, C4 H10 O'
_chemical_formula_sum            'C51 H47 Cl2 I2 Ir O2 P2'
_chemical_formula_weight         1270.73
_chemical_name_common            4b
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2235(15)
_cell_length_b                   14.4669(18)
_cell_length_c                   26.899(3)
_cell_measurement_reflns_used    3865
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.18
_cell_volume                     4756.7(10)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, \w scans per \f'
_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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            74776
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    4.324
_exptl_absorpt_correction_T_max  0.5950
_exptl_absorpt_correction_T_min  0.2704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.659
_refine_diff_density_min         -1.352
_refine_diff_density_rms         0.139
_refine_ls_abs_structure_details
'Flack H D (1983), 6422 Friedel pairs, Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         14345
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0368P)^2^+11.5586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                12949
_reflns_number_total             14345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100300y_si_001_1.cif
_cod_data_source_block           4b
_cod_database_code               4315413