Electron-, Proton-, and Photon-Induced Spectroscopic Changes in Chromophore-Quencher Tricarbonyl(2,2'-Bipyridine)rhenium(I) Complexes with 4,4'-Azobis(pyridine)
Gaston Pourrieux; Florencia Fagalde; Isabel Romero; Xavier Fontrodona; Teodor Parella; Néstor E. Katz; Inorganic Chemistry 49 (2010) 4084–4091; doi:10.1021/ic901893q

data_4315434
_publ_section_title
;
 Electron-, Proton-, and Photon-Induced Spectroscopic Changes in
 Chromophore-Quencher Tricarbonyl(2,2'-Bipyridine)rhenium(I) Complexes
 with 4,4'-Azobis(pyridine)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4084
_journal_page_last               4091
_journal_paper_doi               10.1021/ic901893q
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C23 H16 N6 O3 Re, C F3 O3 S'
_chemical_formula_sum            'C24 H16 F3 N6 O6 Re S'
_chemical_formula_weight         759.69
_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                 124.892(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.937(11)
_cell_length_b                   20.144(10)
_cell_length_c                   13.886(6)
_cell_measurement_reflns_used    2431
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      16.87
_cell_measurement_theta_min      2.23
_cell_volume                     5492(4)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT+'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 'ACTA 50'
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       'phi and omega 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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17357
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_reflns_theta_max         28.62
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    4.572
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.486390
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS v2.1 2001 BRUKER'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0266
_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^)+(0.0367P)^2^+3.5263P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0698
_reflns_number_gt                5315
_reflns_number_total             6396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901893q_si_002.cif
_cod_data_source_block           katz11g
_cod_database_code               4315434