direct Observation of a {Re6(μ3-S)8} Core-to-Ligand Charge-Transfer Excited State in an Octahedral Hexarhenium Complex
Takashi Yoshimura; Shoji Ishizaka; Tatsuya Kashiwa; Akitaka Ito; Eri Sakuda; Atsushi Shinohara; Noboru Kitamura; Inorganic Chemistry 50 (2011) 9918–9920; doi:10.1021/ic2010858

data_4326491
_publ_contact_author_address
; 
Department of Chemistry, Graduate School of Science, Osaka University, 
Toyonaka 560-0043, Japan
;
_publ_contact_author_email       tyoshi@chem.sci.osaka-u.ac.jp
_publ_contact_author_name        'Takashi Yoshimura'
_publ_section_title
;
 direct Observation of a {Re6(\m3-S)8} Core-to-Ligand Charge-Transfer
 Excited State in an Octahedral Hexarhenium Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9918
_journal_page_last               9920
_journal_paper_doi               10.1021/ic2010858
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         '3(C16 H36 N), C11 H9 Cl5 N Re6 S8 '
_chemical_formula_sum            'C59 H117 Cl5 N4 Re6 S8'
_chemical_formula_weight         2433.59
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.221(1)
_cell_length_b                   20.226(1)
_cell_length_c                   27.156(2)
_cell_measurement_reflns_used    70723
_cell_measurement_temperature    170.2
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     7811.0(9)
_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_measured_fraction_theta_max 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  0.061
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            78556
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    9.686
_exptl_absorpt_correction_T_max  0.559
_exptl_absorpt_correction_T_min  0.107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.069
_exptl_crystal_description       platelet
_exptl_crystal_F_000             4648.00
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.83
_refine_diff_density_min         -1.23
_refine_ls_abs_structure_details Flack
_refine_ls_abs_structure_Flack   0.000(4)
_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   1.010
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     739
_refine_ls_number_reflns         17828
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          -0.0070
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0256P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0665
_reflns_number_gt                15558
_reflns_number_total             17828
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ic2010858_si_002.cif
_cod_data_source_block           {(C4H9)4N}3[Re6S8Cl5ppy]
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C59 H117 Cl5 N4 Re6 S8 '
_cod_database_code               4326491