Phenol Reduces Nitrite to NO at Copper(II): Role of a Proton-Responsive Outer Coordination Sphere in Phenol Oxidation.
Mondal, Aditesh; Reddy, Kiran P.; Bertke, Jeffery A.; Kundu, Subrata; Journal of the American Chemical Society 142 (2020) 1726–1730; doi:10.1021/jacs.9b11597

data_4133964
_publ_contact_author             'Subrata Kundu'
_publ_section_title
;
 Phenol Reduces Nitrite to NO at Copper(II): Role of a Proton-Responsive
 Outer Coordination Sphere in Phenol Oxidation.
;
_journal_issue                   4
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1726
_journal_page_last               1730
_journal_paper_doi               10.1021/jacs.9b11597
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C33 H46 Cl Cu N5 O3, 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C35 H49 Cl3 Cu N6 O11'
_chemical_formula_weight         899.69
_chemical_name_common            '[mCH]CuCl(ClO4)2'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
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_cell_angle_gamma                90
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_cell_length_c                   18.574(6)
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_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      2.26
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; 
SAINT V8.37A, XPREP v2014/2, SADABS V2016/2 (Bruker, 2016) 
;
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_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Bruker APEX ApexII CCD'
_diffrn_measurement_method       'profile data from \f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_number            58793
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_exptl_crystal_colour            green
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0542P)^2^+3.0384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             9841
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           14_a
_cod_depositor_comments
'Adding full bibliography for 4133963--4133966.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4133964
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.839
_shelx_estimated_absorpt_t_max   0.933
_shelx_res_checksum              38843
_shelx_hkl_checksum              38844