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_4110052
_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         'C44 H48 Fe N3 O2 P2 S2'
_chemical_formula_sum            'C44 H48 Fe N3 O2 P2 S2'
_chemical_formula_weight         832.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 100.057(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7977(14)
_cell_length_b                   10.5150(10)
_cell_length_c                   29.192(3)
_cell_measurement_reflns_used    6427
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     4170.2(7)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Bruker Shelxtl'
_computing_publication_material  'Bruker Shelxtl'
_computing_structure_refinement  'Shelxtl-97 (Sheldrick, 2000)'
_computing_structure_solution    'Shelxtl-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0739
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            30566
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  0.95316
_exptl_absorpt_correction_T_min  0.75310
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       Lump
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         10376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.897
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0374P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                7049
_reflns_number_total             10376
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0751375si20070912_042340.cif
_cod_data_source_block           06nv19lm
_cod_original_cell_volume        4170.1(7)
_cod_database_code               4110052