Reactions of Synthetic [2Fe-2S] and [4Fe-4S] Clusters with Nitric Oxide and Nitrosothiols
Todd C. Harrop; Zachary J. Tonzetich; Erwin Reisner; Stephen J. Lippard; Journal of the American Chemical Society 130 (2008) 15602–15610; doi:10.1021/ja8054996

data_4108678
_publ_section_title
;
 Reactions of Synthetic [2Fe-2S] and [4Fe-4S] Clusters with Nitric Oxide
 and Nitrosothiols
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15602
_journal_page_last               15610
_journal_paper_doi               10.1021/ja8054996
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C22 H34 Fe N3 O2 S2, C2 H4 O0.5'
_chemical_formula_sum            'C24 H38 Fe N3 O2.5 S2'
_chemical_formula_weight         528.54
_chemical_name_common            Et4N[Fe(S-p-tolyl)2(NO)2]
_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                 103.129(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.979(3)
_cell_length_b                   30.661(10)
_cell_length_c                   10.361(3)
_cell_measurement_reflns_used    6032
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.42
_cell_volume                     2777.9(15)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            43795
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.9316
_exptl_absorpt_correction_T_min  0.9316
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_description       block
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         6128
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0361P)^2^+1.1728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                5560
_reflns_number_total             6128
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8054996_si_002.cif
_cod_data_source_block           th271
_cod_original_cell_volume        2777.8(15)
_cod_original_formula_sum        'C24 H38 Fe N3 O2.50 S2'
_cod_database_code               4108678