Mild, Reversible Reaction of Iridium(III) Amido Complexes with Carbon Dioxide
Graham E. Dobereiner; Jianguo Wu; Michael G. Manas; Nathan D. Schley; Michael K. Takase; Robert H. Crabtree; Nilay Hazari; Feliu Maseras; Ainara Nova; Inorganic Chemistry 51 (2012) 9683–9693; doi:10.1021/ic300923c

data_4330322
_publ_contact_author_email       robert.crabtree@yale.edu
_publ_contact_author_fax         '+203 432 6144'
_publ_contact_author_name        'Dr. Robert H Crabtree'
_publ_contact_author_phone       '+203 432 3925'
_publ_section_title
;
 Mild, Reversible Reaction of Iridium(III) Amido Complexes with Carbon
 Dioxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9683
_journal_page_last               9693
_journal_paper_doi               10.1021/ic300923c
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C41 H37 Ir P2 N2'
_chemical_formula_sum            'C41 H37 Ir N2 P2'
_chemical_formula_weight         811.92
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                101.791(11)
_cell_angle_beta                 94.401(10)
_cell_angle_gamma                111.133(10)
_cell_formula_units_Z            2
_cell_length_a                   10.760(7)
_cell_length_b                   12.160(7)
_cell_length_c                   13.764(9)
_cell_measurement_reflns_used    4186
_cell_measurement_temperature    223
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      3.06
_cell_volume                     1621.9(18)
_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    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 6.849
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0474
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17337
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.260
_exptl_absorpt_correction_T_max  0.427
_exptl_absorpt_correction_T_min  0.328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_description       Prism
_exptl_crystal_F_000             808.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.890
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     423
_refine_ls_number_reflns         7400
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0165P)^2^+0.9510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                6480
_reflns_number_total             7400
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic300923c_si_002_3.cif
_cod_data_source_block           (2-PPh3)
_cod_original_cell_volume        1621.9(17)
_cod_original_formula_sum        'C41 H37 Ir P2 N2'
_cod_database_code               4330322