Conversion of {Fe(NO)(2)}(10) dinitrosyl iron to nitrato iron(iii) species by molecular oxygen.
Skodje, Kelsey M.; Williard, Paul G.; Kim, Eunsuk; Dalton transactions (Cambridge, England : 2003) 41 (2012) 7849–7851; doi:10.1039/c2dt30443k

data_7019467
_publ_section_title
;
 Conversion of {Fe(NO)(2)}(10) dinitrosyl iron to nitrato iron(iii)
 species by molecular oxygen.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7849
_journal_page_last               7851
_journal_paper_doi               10.1039/c2dt30443k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C15 H13.5 Fe N4.5 O6.5'
_chemical_formula_weight         416.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 94.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.72(3)
_cell_length_b                   12.90(2)
_cell_length_c                   14.74(3)
_cell_measurement_temperature    173(2)
_cell_volume                     3359(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0687
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13820
_diffrn_reflns_theta_full        26.12
_diffrn_reflns_theta_max         26.12
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  0.7647
_exptl_absorpt_correction_T_min  0.2537
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          2.00
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.113
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0526P)^2^+1.7554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                2427
_reflns_number_total             3314
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30443k.txt
_cod_data_source_block           esk16may11_0m
_cod_original_cell_volume        3361(11)
_cod_original_formula_sum        'C15 H13.50 Fe N4.50 O6.50'
_cod_database_code               7019467