Concerted proton-electron transfer oxidation of phenols and hydrocarbons by a high-valent nickel complex.
Fisher, Katherine J.; Feuer, Margalit L.; Lant, Hannah M. C.; Mercado, Brandon Q.; Crabtree, Robert H.; Brudvig, Gary W.; Chemical science 11 (2020) 1683–1690; doi:10.1039/c9sc05565g

data_1557443
_publ_section_title
;
 Concerted proton-electron transfer oxidation of phenols and hydrocarbons
 by a high-valent nickel complex.
;
_journal_issue                   6
_journal_name_full               'Chemical science'
_journal_page_first              1683
_journal_page_last               1690
_journal_paper_doi               10.1039/c9sc05565g
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C20 H28 N2 Ni O6'
_chemical_formula_sum            'C20 H28 N2 Ni O6'
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_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-09-17 deposited with the CCDC.	2019-12-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_diffrn_detector_area_resol_mean 10.0000
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_diffrn_measured_fraction_theta_max 0.998
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Olex2 1.2 
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506) 
;
_diffrn_measurement_method       'profile data from \w-scans'
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
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_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    0.972
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
Olex2 1.2 
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506) 
;
_exptl_crystal_colour            green
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0241P)^2^+1.4103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0846
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1536
_reflns_number_total             1829
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc05565g2.cif
_cod_data_source_block           spider-16039
_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/RSC/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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1557442--1557444.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1557443
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.829
_shelx_estimated_absorpt_t_max   0.953
_shelx_res_checksum              4771