Mechanisms for Hydrogen-Atom Abstraction by Mononuclear Copper(III) Cores: Hydrogen-Atom Transfer or Concerted Proton-Coupled Electron Transfer?
Mandal, Mukunda; Elwell, Courtney E.; Bouchey, Caitlin J.; Zerk, Timothy J.; Tolman, William B.; Cramer, Christopher J.; Journal of the American Chemical Society 141 (2019) 17236–17244; doi:10.1021/jacs.9b08109

data_4127905
_publ_section_title
;
 Mechanisms for Hydrogen-Atom Abstraction by Mononuclear Copper(III)
 Cores: Hydrogen-Atom Transfer or Concerted Proton-Coupled Electron
 Transfer?
;
_journal_issue                   43
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17236
_journal_page_last               17244
_journal_paper_doi               10.1021/jacs.9b08109
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C38 H41 Cl Cu N3 O4, C8 H20 N'
_chemical_formula_sum            'C46 H61 Cl Cu N4 O4'
_chemical_formula_weight         832.97
_chemical_name_common            17237CE
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-06-07 deposited with the CCDC.    2019-07-05 downloaded from the CCDC.
;
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_cell_measurement_theta_min      2.271
_cell_volume                     4478.7(3)
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.999
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_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_number            90312
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_min         2.271
_diffrn_source                   micro
_exptl_absorpt_coefficient_mu    0.592
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_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         13706
_refine_ls_number_restraints     550
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1695
_refine_ls_R_factor_gt           0.0714
_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^)+(0.0960P)^2^+9.7468P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1733
_refine_ls_wR_factor_ref         0.2494
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7161
_reflns_number_total             13706
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b08109_si_003.cif
_cod_data_source_block           mo_17237_0m_a
_cod_database_code               4127905
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              48060
_shelx_hkl_checksum              85544