Nitrite Activation to Nitric Oxide via One-fold Protonation of Iron(II)-O,O-nitrito Complex: Relevance to the Nitrite Reductase Activity of Deoxyhemoglobin and Deoxyhemerythrin
Chih-Chin Tsou; Wan-Lin Yang; Wen-Feng Liaw; Journal of the American Chemical Society 135 (2013) 18758–18761; doi:10.1021/ja4105864

data_4121340
_publ_section_title
;
 Nitrite Activation to Nitric Oxide via One-fold Protonation of
 Iron(II)-O,O-nitrito Complex: Relevance to the Nitrite Reductase Activity
 of Deoxyhemoglobin and Deoxyhemerythrin
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18758
_journal_page_last               18761
_journal_paper_doi               10.1021/ja4105864
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C26 H21 B F4 Fe N10 O3'
_chemical_formula_weight         664.19
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 96.4180(10)
_cell_angle_gamma                102.4150(10)
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_cell_length_c                   12.1361(2)
_cell_measurement_reflns_used    9995
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_cell_measurement_theta_min      2.3573
_cell_volume                     1438.62(4)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23293
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  0.9486
_exptl_absorpt_correction_T_min  0.8945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            'Dark Green'
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_exptl_crystal_description       Lump
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+1.1486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0845
_reflns_number_gt                5302
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4105864_si_001_4.cif
_cod_data_source_block           complex_4
_cod_database_code               4121340