Proton-Coupled Electron Transfer between 4-Cyanophenol and Photoexcited Rhenium(I) Complexes with Different Protonatable Sites
Catherine Bronner; Oliver S. Wenger; Inorganic Chemistry 51 (2012) 8275–8283; doi:10.1021/ic300834c

data_4329868
_publ_contact_author
;
        Oliver S. Wenger
        Georg-August-Universitat Goettingen
        Institut fur Anorganische Chemie
    Tammannstrasse 4
        37077 GOETTINGEN
    GERMANY
;
_publ_contact_author_email       oliver.wenger@chemie.uni-goettingen.de
_publ_contact_author_fax         '0049 551-39-3373'
_publ_contact_author_phone       '0049 551-39-3002'
_publ_section_title
;
 Proton-Coupled Electron Transfer between 4-Cyanophenol and Photoexcited
 Rhenium(I) Complexes with Different Protonatable Sites
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8275
_journal_page_last               8283
_journal_paper_doi               10.1021/ic300834c
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         '2(C17 H12 N4 O3 Re), 2(F6 P), C3 H6 O, H2 O'
_chemical_formula_sum            'C37 H32 F12 N8 O8 P2 Re2'
_chemical_formula_weight         1379.05
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.374(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.463(4)
_cell_length_b                   9.4086(16)
_cell_length_c                   21.361(3)
_cell_measurement_reflns_used    9665
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.97
_cell_measurement_theta_min      2.35
_cell_volume                     4448.5(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0154
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            90266
_diffrn_reflns_theta_full        30.10
_diffrn_reflns_theta_max         30.10
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    5.620
_exptl_absorpt_correction_T_max  0.7664
_exptl_absorpt_correction_T_min  0.3228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_description       plate
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.188
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         6518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0174
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0107P)^2^+12.0356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0356
_refine_ls_wR_factor_ref         0.0402
_reflns_number_gt                5529
_reflns_number_total             6518
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300834c_si_002.cif
_cod_data_source_block           RebpypzCO3PF6
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               4329868