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_4121339
_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_moiety         'C36 H45 B F4 Fe N8 O5'
_chemical_formula_sum            'C36 H45 B F4 Fe N8 O5'
_chemical_formula_weight         812.46
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.840(5)
_cell_angle_beta                 72.286(4)
_cell_angle_gamma                86.501(5)
_cell_formula_units_Z            2
_cell_length_a                   12.640(2)
_cell_length_b                   13.899(3)
_cell_length_c                   13.955(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2174.7(7)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16440
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.411
_exptl_absorpt_correction_T_max  0.9718
_exptl_absorpt_correction_T_min  0.8465
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow-brown
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_description       prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         7624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1506P)^2^+1.5252P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2343
_refine_ls_wR_factor_ref         0.2653
_reflns_number_gt                4998
_reflns_number_total             7624
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4105864_si_001_3.cif
_cod_data_source_block           complex_3
_cod_original_cell_volume        2174.6(7)
_cod_database_code               4121339