Model of the MitoNEET [2Fe-2S] Cluster Shows Proton Coupled Electron Transfer.
Bergner, Marie; Dechert, Sebastian; Demeshko, Serhiy; Kupper, Claudia; Mayer, James M.; Meyer, Franc; Journal of the American Chemical Society 139 (2017) 701–707; doi:10.1021/jacs.6b09180

data_4125757
_publ_section_title
;
 Model of the MitoNEET [2Fe-2S] Cluster Shows Proton Coupled Electron
 Transfer.
;
_journal_issue                   2
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              701
_journal_page_last               707
_journal_paper_doi               10.1021/jacs.6b09180
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety
'C25 H16 Fe2 N2 S5 2-, 2(C8 H20 N +), 0.5(C2 H3 N)'
_chemical_formula_sum            'C42 H57.5 Fe2 N4.5 S5'
_chemical_formula_weight         897.42
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                89.972(5)
_cell_angle_beta                 85.800(5)
_cell_angle_gamma                67.854(5)
_cell_formula_units_Z            2
_cell_length_a                   10.6068(7)
_cell_length_b                   13.4660(9)
_cell_length_c                   16.6462(11)
_cell_measurement_reflns_used    25223
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.666
_cell_measurement_theta_min      1.227
_cell_volume                     2195.3(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_av_unetI/netI     0.1001
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25223
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.666
_diffrn_reflns_theta_min         1.227
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_T_max  0.9072
_exptl_absorpt_correction_T_min  0.6308
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_description       block
_exptl_crystal_F_000             946
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         8261
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0512P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1340
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5025
_reflns_number_total             8261
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b09180_si_002.cif
_cod_data_source_block           mb87-5
_cod_original_formula_sum        'C42 H57.50 Fe2 N4.50 S5'
_cod_database_code               4125757
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.701
_shelx_estimated_absorpt_t_max   0.946
_shelx_res_checksum              3435
_shelx_hkl_checksum              65384