Iridium-catalyzed C-h amination with anilines at room temperature: compatibility of iridacycles with external oxidants.
Kim, Hyunwoo; Shin, Kwangmin; Chang, Sukbok; Journal of the American Chemical Society 136 (2014) 5904–5907; doi:10.1021/ja502270y

data_4121675
_publ_section_title
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 Iridium-catalyzed C-h amination with anilines at room temperature:
 compatibility of iridacycles with external oxidants.
;
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5904
_journal_page_last               5907
_journal_paper_doi               10.1021/ja502270y
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C29 H36 F3 Ir N2 O2, C2 F6 N O4 S2'
_chemical_formula_sum            'C31 H36 F9 Ir N3 O6 S2'
_chemical_formula_weight         974.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
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_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
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_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_theta_full        25.00
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_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    3.842
_exptl_absorpt_correction_T_max  0.5137
_exptl_absorpt_correction_T_min  0.3086
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            orange
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_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platy
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+29.0576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                18224
_reflns_number_total             22556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja502270y_si_003.cif
_cod_data_source_block           n0076b-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4121675.cif.

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4121675