Protonation and Concerted Proton-Electron Transfer Reactivity of a Bis-Benzimidazolate Ligated [2Fe-2S] Model for Rieske Clusters
Caroline T. Saouma; Werner Kaminsky; James M. Mayer; Journal of the American Chemical Society 134 (2012) 7293–7296; doi:10.1021/ja3019324

data_4117880
_publ_contact_author_address
;
Department of Chemistry
University of Washington
Seattle
Washington, 98195, USA
;
_publ_contact_author_email       kaminsky@chem.washington.edu
_publ_contact_author_fax         00(206)6858665
_publ_contact_author_name        'Werner Kaminsky'
_publ_contact_author_phone       00(206)5437585
_publ_section_title
;
 Protonation and Concerted Proton-Electron Transfer Reactivity of a
 Bis-Benzimidazolate Ligated [2Fe-2S] Model for Rieske Clusters
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7293
_journal_page_last               7296
_journal_paper_doi               10.1021/ja3019324
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety
'8(C42 H44 Fe2 N8 S2), 24(C8 H20 N), 16(C2 H3 N), 8(C H4 O)'
_chemical_formula_sum            'C568 H912 Fe16 N104 O8 S16'
_chemical_formula_weight         10732.58
_chemical_name_common            car02b
_chemical_name_systematic
;
 car02b
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2011-05-27T11:47:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 98.320(15)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   27.303(9)
_cell_length_b                   34.268(9)
_cell_length_c                   18.170(5)
_cell_measurement_reflns_used    300
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     16821(8)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.027
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            126675
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.12
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  0.9575
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.06
_exptl_crystal_description       block
_exptl_crystal_F_000             5784
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     951
_refine_ls_number_reflns         15248
_refine_ls_number_restraints     272
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.104
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1015P)^2^+34.6727P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.2059
_reflns_number_gt                10883
_reflns_number_total             15248
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja3019324_si_002_2.cif
_cod_data_source_block           car02b_0ma
_cod_database_code               4117880