The Importance of Kinetic and Thermodynamic Control when Assessing Mechanisms of Carboxylate-Assisted C-H Activation.
Alharis, Raed A.; McMullin, Claire L.; Davies, David L.; Singh, Kuldip; Macgregor, Stuart A.; Journal of the American Chemical Society 141 (2019) 8896–8906; doi:10.1021/jacs.9b02073

data_4127560
_publ_section_title
;
 The Importance of Kinetic and Thermodynamic Control when Assessing
 Mechanisms of Carboxylate-Assisted C-H Activation.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8896
_journal_page_last               8906
_journal_paper_doi               10.1021/jacs.9b02073
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C20 H24 Cl Ir N2 O'
_chemical_formula_sum            'C20 H24 Cl Ir N2 O'
_chemical_formula_weight         536.06
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 89.639(6)
_cell_angle_gamma                79.799(6)
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_cell_length_b                   15.605(5)
_cell_length_c                   16.223(5)
_cell_measurement_reflns_used    699
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.238
_cell_measurement_theta_min      2.603
_cell_volume                     1847.6(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Apex 2000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
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_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
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_exptl_absorpt_coefficient_mu    7.381
_exptl_absorpt_correction_T_max  0.831
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_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
absoprtion ocrrection based on 5324 reflections(SADABS);Rint 0.0865 before
correction and 0.0430 after.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0179P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                4752
_reflns_number_total             7158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9b02073_si_003.cif
_cod_data_source_block           1a-OMe_17031
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1847.7(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4127560