Fast Proton-Coupled Electron Transfer Observed for a High-Fidelity Structural and Functional [2Fe-2S] Rieske Model.
Albers, Antonia; Demeshko, Serhiy; Dechert, Sebastian; Saouma, Caroline T.; Mayer, James M.; Meyer, Franc; Journal of the American Chemical Society 136 (2014) 3946–3954; doi:10.1021/ja412449v

data_4121443
_publ_section_title
;
 Fast Proton-Coupled Electron Transfer Observed for a High-Fidelity
 Structural and Functional [2Fe-2S] Rieske Model.
;
_journal_issue                   10
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3946
_journal_page_last               3954
_journal_paper_doi               10.1021/ja412449v
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety
'C33 H22 Fe2 N4 S4 3-, 3(C8 H20 N +), C3 H7 N O'
_chemical_formula_sum            'C60 H89 Fe2 N8 O S4'
_chemical_formula_weight         1178.33
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
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_cell_angle_gamma                90
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_cell_length_b                   41.2369(14)
_cell_length_c                   15.8390(7)
_cell_measurement_reflns_used    47104
_cell_measurement_temperature    133(2)
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_cell_measurement_theta_min      1.440
_cell_volume                     6153.8(4)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
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_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.993
_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  0.0906
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.993
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_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_max         24.622
_diffrn_reflns_theta_min         1.440
_diffrn_source                   'fine-focus sealed tube'
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_exptl_crystal_size_min          0.060
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0673
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0857P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                6510
_reflns_number_total             10336
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja412449v_si_002.cif
_cod_data_source_block           NEt43_5-ta22
_cod_database_code               4121443
_shelx_estimated_absorpt_t_min   0.799
_shelx_estimated_absorpt_t_max   0.962
_shelxl_version_number           2013-4
_shelx_res_checksum              88497