Copper Complexes Relevant to the Catalytic Cycle of Copper Nitrite Reductase: Electrochemical Detection of NO(g) Evolution and Flipping of NO2 Binding Mode upon CuII →CuI Reduction
Ram Chandra Maji; Suman Kumar Barman; Suprakash Roy; Sudip K. Chatterjee; Faye L. Bowles; Marilyn M. Olmstead; Apurba K. Patra; Inorganic Chemistry 52 (2013) 11084–11095; doi:10.1021/ic401295t

data_4336172
_publ_section_title
;
 Copper Complexes Relevant to the Catalytic Cycle of Copper Nitrite
 Reductase: Electrochemical Detection of NO(g) Evolution and Flipping of
 NO2 Binding Mode upon CuII \\rightarrow CuI Reduction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11084
_journal_page_last               11095
_journal_paper_doi               10.1021/ic401295t
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C13 H13 Cl Cu N2 O6 S, H2 O'
_chemical_formula_sum            'C13 H15 Cl Cu N2 O7 S'
_chemical_formula_weight         442.32
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_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
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_atom_sites_solution_secondary   difmap
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_cell_measurement_theta_min      2.53
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_computing_cell_refinement       'SAINT (Bruker, 2009)'
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_diffrn_ambient_temperature      90(2)
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_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       '\w and \f'
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_diffrn_reflns_limit_k_min       -31
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_diffrn_reflns_limit_l_min       -35
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_diffrn_reflns_point_group_measured_fraction_full 0.984
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_refine_diff_density_min         -1.095
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0355
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+2.1293P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                6184
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_code               4336172
_diffrn_reflns_sigmai/neti       0.0365
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_shelx_res_checksum              9756