Nitric Oxide Reactivity of [2Fe-2S] Clusters Leading to H2S Generation.
Tran, Camly T.; Williard, Paul G.; Kim, Eunsuk; Journal of the American Chemical Society 136 (2014) 11874–; doi:10.1021/ja505415c

data_4122439
_publ_section_title
;
 Nitric Oxide Reactivity of [2Fe-2S] Clusters Leading to H2S Generation.
;
_journal_issue                   34
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11874
_journal_paper_doi               10.1021/ja505415c
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C44 H68 Fe2 N2 O4 S6'
_chemical_formula_weight         993.06
_chemical_name_common            esk15jan14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                76.268(3)
_cell_angle_beta                 85.716(3)
_cell_angle_gamma                63.111(3)
_cell_formula_units_Z            1
_cell_length_a                   10.3162(13)
_cell_length_b                   10.3415(12)
_cell_length_c                   13.3153(16)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    183.(2)
_cell_measurement_theta_max      28.1022
_cell_measurement_theta_min      2.2152
_cell_volume                     1229.9(3)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      183.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19554
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'metallic dark brown-gold'
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bricklike
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+0.3459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0680
_reflns_number_gt                4519
_reflns_number_total             4910
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja505415c_si_002.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 4122439.cif.'
_cod_database_code               4122439
_shelx_res_checksum              86781
_shelx_hkl_checksum              21527