Excited-State Properties of Octahedral Hexarhenium(III) Complexes with Redox-active N-heteroaromatic Ligands
Takashi Yoshimura; Chiaki Suo; Kiyoshi Tsuge; Shoji Ishizaka; Koichi Nozaki; Yoichi Sasaki; Noboru Kitamura; Atsushi Shinohara; Inorganic Chemistry 49 (2010) 531–540; doi:10.1021/ic9015788

data_4314525
_publ_section_title
;
 Excited-State Properties of Octahedral Hexarhenium(III) Complexes with
 Redox-active N-heteroaromatic Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              531
_journal_page_last               540
_journal_paper_doi               10.1021/ic9015788
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C24 H24 Cl4 N4 Re6 S8, 2(C16 H36 N) '
_chemical_formula_sum            'C56 H96 Cl4 N6 Re6 S8'
_chemical_formula_weight         2368.95
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.78(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.520(6)
_cell_length_b                   10.835(4)
_cell_length_c                   23.838(8)
_cell_measurement_reflns_used    21162
_cell_measurement_temperature    170.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3488(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      170.2
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            32747
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_exptl_absorpt_coefficient_mu    10.807
_exptl_absorpt_correction_T_max  0.220
_exptl_absorpt_correction_T_min  0.034
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2240.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.76
_refine_diff_density_min         -1.88
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7911
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0238P)^2^+16.5522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                6735
_reflns_number_total             7911
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ic9015788_si_002_2.cif
_cod_data_source_block           (Bu4N)2[3a]
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C56 H96 Cl4 N6 Re6 S8 '
_cod_database_code               4314525