Influence of Donor-Acceptor Distance Variation on Photoinduced Electron and Proton Transfer in Rhenium(I)-Phenol Dyads
Martin Kuss-Petermann; Hilke Wolf; Dietmar Stalke; Oliver S. Wenger; Journal of the American Chemical Society 134 (2012) 12844–12854; doi:10.1021/ja3053046

data_4118435
_publ_section_title
;
 Influence of Donor-Acceptor Distance Variation on Photoinduced Electron
 and Proton Transfer in Rhenium(I)-Phenol Dyads
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12844
_journal_page_last               12854
_journal_paper_doi               10.1021/ja3053046
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety
'C42 H41 N3 O4 Re, 0.5 (C4 H10 O), C F3 O3 S, C H2 Cl2'
_chemical_formula_sum            'C46 H48 Cl2 F3 N3 O7.5 Re S'
_chemical_formula_weight         1109.03
_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                 112.20(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.135(3)
_cell_length_b                   10.364(2)
_cell_length_c                   25.782(2)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.83
_cell_measurement_theta_min      2.29
_cell_volume                     9434(2)
_computing_cell_refinement       'SAINT V7.68A'
_computing_data_collection       'APEX2 v2011.2'
_computing_data_reduction        'SAINT V7.68A'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'microfocus source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            88421
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    2.799
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.9257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/2
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       block
_exptl_crystal_F_000             4456
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         9663
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0279
_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^)+(0.0172P)^2^+24.9829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0499
_refine_ls_wR_factor_ref         0.0548
_reflns_number_gt                7698
_reflns_number_total             9663
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3053046_si_002.cif
_cod_data_source_block           rh
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C46 H48 Cl2 F3 N3 O7.50 Re S'
_cod_database_code               4118435