Mechanistic Dichotomy in Proton-Coupled Electron-Transfer Reactions of Phenols with a Copper Superoxide Complex.
Bailey, Wilson D.; Dhar, Debanjan; Cramblitt, Anna C.; Tolman, William B.; Journal of the American Chemical Society 141 (2019) 5470–5480; doi:10.1021/jacs.9b00466

data_4128374
_publ_section_title
;
 Mechanistic Dichotomy in Proton-Coupled Electron-Transfer Reactions of
 Phenols with a Copper Superoxide Complex.
;
_journal_issue                   13
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5470
_journal_page_last               5480
_journal_paper_doi               10.1021/jacs.9b00466
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C39 H47 Cu N4 O3'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4680
_refine_ls_wR_factor_ref         0.4809
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3905
_reflns_number_total             4778
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b00466_si_002.cif
_cod_data_source_block           mo_17259_0m_a_sqd
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4128374
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              36942
_shelx_hkl_checksum              40264