Reductive Cleavage of CO2 by Metal-Ligand-Cooperation Mediated by an Iridium Pincer Complex.
Feller, Moran; Gellrich, Urs; Anaby, Aviel; Diskin-Posner, Yael; Milstein, David; Journal of the American Chemical Society 138 (2016) 6445–6454; doi:10.1021/jacs.6b00202

data_4130098
_publ_section_title
;
 Reductive Cleavage of CO2 by Metal-Ligand-Cooperation Mediated by an
 Iridium Pincer Complex.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6445
_journal_page_last               6454
_journal_paper_doi               10.1021/jacs.6b00202
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C23 H44 Ir N P2'
_chemical_formula_sum            'C23 H44 Ir N P2'
_chemical_formula_weight         588.73
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_space_group_name_H-M_alt        'P 42 n m'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   11.527(2)
_cell_length_c                   9.5824(19)
_cell_measurement_reflns_used    1.77
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      7740
_cell_measurement_theta_min      30.55
_cell_volume                     1273.2(4)
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_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device_type  'Bruker APEX - II KappaCCD'
_diffrn_measurement_method       'omega and pi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         30.492
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_exptl_absorpt_coefficient_mu    5.377
_exptl_absorpt_correction_T_max  0.4295
_exptl_absorpt_correction_T_min  0.2872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker APEX2'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       chunk
_exptl_crystal_F_000             592
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_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.190
_refine_diff_density_max         1.071
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.43(6)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1092
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.257
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0219P)^2^+0.4340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0447
_refine_ls_wR_factor_ref         0.0458
_reflns_Friedel_coverage         0.897
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_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                1005
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b00202_si_002.cif
_cod_data_source_block           m1786f
_cod_original_cell_volume        1273.2(5)
_cod_database_code               4130098
_shelx_estimated_absorpt_t_min   0.286
_shelx_estimated_absorpt_t_max   0.428
_shelxl_version_number           2014/6
_shelx_res_checksum              20665
_shelx_hkl_checksum              33627