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_4128372
_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         'C37 H42 Cu N3 O3, C8 H20 N'
_chemical_formula_sum            'C45 H62 Cu N4 O3'
_chemical_formula_weight         770.52
_chemical_name_common            LCuOArH
_chemical_name_systematic        LCuOArH
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
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_cell_measurement_temperature    123(2)
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_cell_measurement_theta_min      3.19
_cell_volume                     4638.66(16)
_computing_cell_refinement       'SAINT, Bruker'
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123(2)
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_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Photon 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0151
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_diffrn_reflns_limit_h_max       17
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_diffrn_reflns_limit_k_max       20
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_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.425
_diffrn_reflns_theta_min         3.908
_diffrn_source                   micro
_exptl_absorpt_coefficient_mu    0.962
_exptl_absorpt_correction_T_max  0.7542
_exptl_absorpt_correction_T_min  0.6524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_description       needle
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
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_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+0.9389P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0687
_reflns_Friedel_coverage         0.814
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                9927
_reflns_number_total             9969
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b00466_si_002.cif
_cod_data_source_block           16101_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_database_code               4128372
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              83183
_shelx_hkl_checksum              820