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_4121442
_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 2-, 2(C20 H30 Co +)'
_chemical_formula_sum            'C73 H82 Co2 Fe2 N4 S4'
_chemical_formula_weight         1373.23
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 107.135(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.2363(7)
_cell_length_b                   14.4798(3)
_cell_length_c                   23.1670(8)
_cell_measurement_reflns_used    67608
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      1.68
_cell_volume                     6487.0(4)
_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, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
_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  0.1047
_diffrn_reflns_av_sigmaI/netI    0.0771
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            67608
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  0.8275
_exptl_absorpt_correction_T_min  0.6504
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2872
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1077
_refine_ls_number_reflns         12242
_refine_ls_number_restraints     1040
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0669
_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^)+(0.0774P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1576
_reflns_number_gt                8136
_reflns_number_total             12242
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja412449v_si_002.cif
_cod_data_source_block           CoCp*2_5-ta20
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        6487.0(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4121442