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_4329869
_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         'C16 H11 N5 O3 Re, F6 P'
_chemical_formula_sum            'C16 H11 F6 N5 O3 P Re'
_chemical_formula_weight         652.47
_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                 114.571(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   43.0640(13)
_cell_length_b                   9.7300(3)
_cell_length_c                   20.6150(6)
_cell_measurement_reflns_used    9619
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.51
_cell_volume                     7855.8(4)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0703
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            70931
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    6.356
_exptl_absorpt_correction_T_max  0.9392
_exptl_absorpt_correction_T_min  0.4490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.207
_exptl_crystal_description       plate
_exptl_crystal_F_000             4960
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.485
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         11496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0380P)^2^+13.3721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                8768
_reflns_number_total             11496
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300834c_si_003.cif
_cod_data_source_block           RebpzpyCO3PF6
_cod_original_cell_volume        7855.7(4)
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               4329869