Preparation, Structures, and Redox and Emission Characteristics of the Isothiocyanate Complexes of Hexarhenium(III) Clusters [Re6(μ3-E)8(NCS)6]4- (E = S, Se)
Takashi Yoshimura; Zhong-Ning Chen; Ai Itasaka; Masaaki Abe; Yoichi Sasaki; Shoji Ishizaka; Noboru Kitamura; Spartak S. Yarovoi; Sergey F. Solodovnikov; Vladimir E. Fedorov; Inorganic Chemistry 42 (2003) 4857–4863; doi:10.1021/ic030030d

data_4313940
_publ_section_title
;
 Preparation, Structures, and Redox and Emission Characteristics of the
 Isothiocyanate Complexes of Hexarhenium(III) Clusters
 [Re6(\m3-E)8(NCS)6]4- (E = S, Se)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4857
_journal_page_last               4863
_journal_paper_doi               10.1021/ic030030d
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C70 H144 N10 Re6 S14'
_chemical_formula_weight         2692.06
_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'
_audit_creation_date             'Thu Jun  8 14:36:21 2001'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 113.62(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.464(7)
_cell_length_b                   22.059(6)
_cell_length_c                   16.642(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.8
_cell_volume                     4865(4)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.00276
_diffrn_orient_matrix_UB_12      0.03033
_diffrn_orient_matrix_UB_13      -0.04364
_diffrn_orient_matrix_UB_21      -0.03073
_diffrn_orient_matrix_UB_22      0.03120
_diffrn_orient_matrix_UB_23      0.02537
_diffrn_orient_matrix_UB_31      0.06886
_diffrn_orient_matrix_UB_32      0.01271
_diffrn_orient_matrix_UB_33      0.04187
_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  0.063
_diffrn_reflns_av_sigmaI/netI    0.119
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11605
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        -1.54
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.779
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_meas      2.300
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             2616.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.12
_refine_diff_density_min         -1.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.518
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4475
_refine_ls_number_restraints     32
_refine_ls_shift/esd_max         0.3810
_refine_ls_shift/esd_mean        0.0370
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00070|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_reflns_number_observed          4475
_reflns_number_total             11170
_reflns_observed_criterion       >2.0sigma(I)
_cod_data_source_file            ic030030d_1.cif
_cod_data_source_block           master_file_afc7*.xtl:Complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00070|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00070|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4864(3)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C70 H144 N10 S14 Re6 '
_cod_database_code               4313940