Catalytic C-h imidation of aromatic cores of functional molecules: ligand-accelerated cu catalysis and application to materials- and biology-oriented aromatics.
Kawakami, Takahiro; Murakami, Kei; Itami, Kenichiro; Journal of the American Chemical Society 137 (2015) 2460–2463; doi:10.1021/ja5130012

data_4123433
_publ_section_title
;
 Catalytic C-h imidation of aromatic cores of functional molecules:
 ligand-accelerated cu catalysis and application to materials- and
 biology-oriented aromatics.
;
_journal_issue                   7
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2460
_journal_page_last               2463
_journal_paper_doi               10.1021/ja5130012
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C28 H19 N O4 S2'
_chemical_formula_weight         497.56
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_cell_volume                     2303.5(4)
_computing_cell_refinement       'RIGAKU CrystalClear'
_computing_data_collection       'RIGAKU CrystalClear'
_computing_data_reduction        'RIGAKU CrystalClear'
_computing_molecular_graphics    ORTEP-III
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Saturn70 CCD (4x4 bin mode) with MicroMax-007
;
_diffrn_measurement_method       'profile data from \w-scans'
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_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  0.9736
_exptl_absorpt_correction_T_min  0.9736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.1052
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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^)+(0.0748P)^2^+7.8288P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1959
_refine_ls_wR_factor_ref         0.2076
_reflns_number_gt                3278
_reflns_number_total             4043
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5130012_si_002.cif
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4123433--4123435.cif.
;
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               4123433