Why is the Ir(III)-Mediated Amido Transfer Much Faster Than the Rh(III)-Mediated Reaction? A Combined Experimental and Computational Study.
Park, Yoonsu; Heo, Joon; Baik, Mu-Hyun; Chang, Sukbok; Journal of the American Chemical Society 138 (2016) 14020–14029; doi:10.1021/jacs.6b08211

data_4130968
_publ_section_title
;
 Why is the Ir(III)-Mediated Amido Transfer Much Faster Than the
 Rh(III)-Mediated Reaction? A Combined Experimental and Computational
 Study.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14020
_journal_page_last               14029
_journal_paper_doi               10.1021/jacs.6b08211
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C64 H48 B Cl2 F24 Ir N2 O2'
_chemical_formula_sum            'C64 H48 B Cl2 F24 Ir N2 O2'
_chemical_formula_weight         1606.95
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                62.790(2)
_cell_angle_beta                 82.644(2)
_cell_angle_gamma                89.710(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6934(6)
_cell_length_b                   16.4050(8)
_cell_length_c                   17.5560(8)
_cell_measurement_reflns_used    109661
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.64
_cell_measurement_theta_min      2.83
_cell_volume                     3218.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Photon 100 CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            109661
_diffrn_reflns_theta_full        27.64
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    2.272
_exptl_absorpt_correction_T_max  0.6987
_exptl_absorpt_correction_T_min  0.5896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platy
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_exptl_crystal_size_max          0.26
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_refine_diff_density_max         4.673
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+23.9871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1257
_reflns_number_gt                12741
_reflns_number_total             14860
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b08211_si_002.cif
_cod_data_source_block           p-1_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4130968