EPR, UV-Vis, IR, and X-ray Demonstration of the Anionic Dimeric Dinitrosyl Iron Complex [(NO)2Fe(μ-StBu)2Fe(NO)2]-: Relevance to the Products of Nitrosylation of Cytosolic and Mitochondrial Aconitases, and High-Potential Iron Proteins
Chih-Chin Tsou; Tsai-Te Lu; Wen-Feng Liaw; Journal of the American Chemical Society 129 (2007) 12626–12627; doi:10.1021/ja0751375

data_4110051
_publ_section_title
;
 EPR, UV-Vis, IR, and X-ray Demonstration of the Anionic Dimeric
 Dinitrosyl Iron Complex [(NO)2Fe(\m-StBu)2Fe(NO)2]-: Relevance to the
 Products of Nitrosylation of Cytosolic and Mitochondrial Aconitases, and
 High-Potential Iron Proteins
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12626
_journal_page_last               12627
_journal_paper_doi               10.1021/ja0751375
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C28 H58 Fe2 K N4 O12 S2'
_chemical_formula_sum            'C28 H58 Fe2 K N4 O12 S2'
_chemical_formula_weight         857.70
_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                93.4280(10)
_cell_angle_beta                 97.5560(10)
_cell_angle_gamma                101.8990(10)
_cell_formula_units_Z            1
_cell_length_a                   9.3586(2)
_cell_length_b                   9.8599(2)
_cell_length_c                   11.6271(3)
_cell_measurement_reflns_used    10189
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.037
_cell_volume                     1036.53(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_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_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0740
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15115
_diffrn_reflns_theta_full        25.29
_diffrn_reflns_theta_max         25.29
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_T_max  0.9116
_exptl_absorpt_correction_T_min  0.6435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour            'green (dark)'
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       prism
_exptl_crystal_F_000             453
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0645P)^2^+0.6184P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                3112
_reflns_number_total             3738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0751375si20070710_103127.cif
_cod_data_source_block           6920
_cod_database_code               4110051