Insight into One-Electron Oxidation of the {Fe(NO)2}9 Dinitrosyl Iron Complex (DNIC): Aminyl Radical Stabilized by [Fe(NO)2] Motif
Chih-Chin Tsou; Fu-Te Tsai; Huang-Yeh Chen; I-Jui Hsu; Wen-Feng Liaw; Inorganic Chemistry 52 (2013) 1631–1639; doi:10.1021/ic302537d

data_4333762
_publ_section_title
;
 Insight into One-Electron Oxidation of the {Fe(NO)2}9 Dinitrosyl Iron
 Complex (DNIC): Aminyl Radical Stabilized by [Fe(NO)2] Motif
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1631
_journal_page_last               1639
_journal_paper_doi               10.1021/ic302537d
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C24 H60 Fe K N4 O8 Si4'
_chemical_formula_sum            'C24 H60 Fe K N4 O8 Si4'
_chemical_formula_weight         740.07
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.731(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.2705(8)
_cell_length_b                   15.7542(6)
_cell_length_c                   24.0988(9)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     8206.9(5)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0738
_diffrn_reflns_av_sigmaI/netI    0.1036
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            54135
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.9754
_exptl_absorpt_correction_T_min  0.6472
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown(dark)
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_description       prism
_exptl_crystal_F_000             3176
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         14412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.0770
_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^)+(0.0665P)^2^+38.1418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2042
_refine_ls_wR_factor_ref         0.2275
_reflns_number_gt                8662
_reflns_number_total             14412
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302537d_si_001_2.cif
_cod_data_source_block           a13328
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4333762