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_1557442
_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         'C16 H20 N2 Ni O2'
_chemical_formula_sum            'C16 H20 N2 Ni O2'
_chemical_formula_weight         331.05
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     SHELXT
_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
_cell_angle_beta                 141.27(4)
_cell_angle_gamma                90
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_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      66.7830
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_cell_volume                     765.8(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
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_computing_data_reduction        'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 22.2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.39.16b (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       Plate
_exptl_crystal_F_000             348
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_refine_diff_density_min         -0.224
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_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^)+(0.0353P)^2^+0.5259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0733
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1234
_reflns_number_total             1361
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc05565g2.cif
_cod_data_source_block           007a-17123
_cod_depositor_comments
'Adding full bibliography for 1557442--1557444.cif.'
_cod_original_cell_volume        765.8(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1557442
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.706
_shelx_estimated_absorpt_t_max   0.706
_shelx_res_checksum              64989