Emission and Metal- and Ligand-Centered-Redox Characteristics of the Hexarhenium(III) Clusters trans- and cis-[Re6(μ3-S)8Cl4(L)2]2-, Where L Is a Pyridine Derivative or Pyrazine
Takashi Yoshimura; Keisuke Umakoshi; Yoichi Sasaki; Shoji Ishizaka; Haeng-Boo Kim; Noboru Kitamura; Inorganic Chemistry 39 (2000) 1765–1772; doi:10.1021/ic991282a

data_4320880
_publ_contact_author_address
;
    Division of Chemistry, Graduate School of Science, Hokkaido University,
Sapporo, 060-0810, Japan
;
_publ_contact_author_email       'ysasaki@sci.hokudai.ac.jp    '
_publ_contact_author_fax         81-11-706-3447
_publ_contact_author_name        'Yoichi Sasaki'
_publ_contact_author_phone       81-11-706-3817
_publ_section_title
;
 Emission and Metal- and Ligand-Centered-Redox Characteristics of the
 Hexarhenium(III) Clusters trans- and cis-[Re6(\m3-S)8Cl4(L)2]2-, Where L
 Is a Pyridine Derivative or Pyrazine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1765
_journal_page_last               1772
_journal_paper_doi               10.1021/ic991282a
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C40 H80 Cl4 N6 Re6 S8'
_chemical_formula_weight         2160.65
_chemical_name_common            '[Bu4N][trans-{Re6S8Cl4(pz)2}]'
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_audit_creation_date             'Mon Nov  1 16:47:20 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.560(5)
_cell_length_b                   16.257(4)
_cell_length_c                   19.050(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      12.6
_cell_volume                     6058(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.03657
_diffrn_orient_matrix_UB_12      0.00121
_diffrn_orient_matrix_UB_13      0.03673
_diffrn_orient_matrix_UB_21      -0.00064
_diffrn_orient_matrix_UB_22      -0.06146
_diffrn_orient_matrix_UB_23      0.00214
_diffrn_orient_matrix_UB_31      0.03572
_diffrn_orient_matrix_UB_32      -0.00232
_diffrn_orient_matrix_UB_33      -0.03744
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.067
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            4556
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        -0.56
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.586
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.305
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Red-brown
_exptl_crystal_density_diffrn    2.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rhombic
_exptl_crystal_F_000             4032.00
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.21
_refine_diff_density_min         -2.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.820
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.0720
_refine_ls_shift/su_mean         0.0080
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0400
_refine_ls_wR_factor_ref         0.0400
_reflns_number_gt                2320
_reflns_number_total             4556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic991282a.cif
_cod_data_source_block           '[Bu4N][trans-{Re6S8Cl4(pz)2}]'
_cod_depositor_comments
;

2021-09-13
Space group name changed to comply with IUCR recomendations
                 miguel
;
_cod_original_cell_volume        6057(4)
_cod_original_sg_symbol_H-M      'C m c a '
_cod_original_formula_sum        'C40 H80 Cl4 N6 S8 Re6 '
_cod_database_code               4320880