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_4121444
_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 H23 Fe2 N4 S4 -, C8 H20 N +, 2(C3 H7 N O), C4 H10 O'
_chemical_formula_sum            'C51 H67 Fe2 N7 O3 S4'
_chemical_formula_weight         1066.05
_chemical_name_systematic
;
 ?
;
_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'
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_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
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_cell_angle_beta                 81.038(3)
_cell_angle_gamma                88.624(3)
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_cell_length_b                   15.4826(7)
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_cell_measurement_temperature    133(2)
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_cell_measurement_theta_min      1.374
_cell_volume                     2647.2(2)
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_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 1.000
_diffrn_measured_fraction_theta_max 0.996
_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  0.0730
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_k_max       19
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_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35487
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
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_diffrn_reflns_theta_max         26.739
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_diffrn_source                   'fine-focus sealed tube'
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         11197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0500
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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^)+(0.0725P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                8289
_reflns_number_total             11197
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja412449v_si_002.cif
_cod_data_source_block           NEt4_5H-ta23
_cod_database_code               4121444
_shelx_estimated_absorpt_t_min   0.704
_shelx_estimated_absorpt_t_max   0.963
_shelxl_version_number           2013-4
_shelx_res_checksum              10417