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_4314524
_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         'C22 H18 Cl4 N2 Re6 S8, 2(C16 H36 N) '
_chemical_formula_sum            'C54 H90 Cl4 N4 Re6 S8'
_chemical_formula_weight         2310.87
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.54(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.087(4)
_cell_length_b                   16.822(6)
_cell_length_c                   15.229(5)
_cell_measurement_reflns_used    21709
_cell_measurement_temperature    170.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     3315.5(19)
_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  0.044
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30319
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.43
_exptl_absorpt_coefficient_mu    11.365
_exptl_absorpt_correction_T_max  0.321
_exptl_absorpt_correction_T_min  0.130
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2176.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.98
_refine_diff_density_min         -1.01
_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   1.083
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     343
_refine_ls_number_reflns         7517
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0000P)^2^+4.5054P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0456
_reflns_number_gt                6710
_reflns_number_total             7517
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ic9015788_si_002_1.cif
_cod_data_source_block           (Bu4N)2[2a]
_cod_original_cell_volume        3315(2)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C54 H90 Cl4 N4 Re6 S8  '
_cod_database_code               4314524