Re~4~S~4~Te~4~
Fedorov, V. E.; Mironov, Y. V.; Fedin, V. P.; Imoto, H.; Saito, T.; Acta Crystallographica Section C 52 (1996) 1065–1067; doi:10.1107/S0108270195016763

data_2004916
_publ_contact_author
;
Prof. Taro Saito
Department of Chemistry
School of Science
The University of Tokyo
7-3-1 Hongo
Bunkyo-ku
Tokyo 113
Japan
;
_publ_section_title
;
 Re~4~S~4~Te~4~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1065
_journal_page_last               1067
_journal_paper_doi               10.1107/S0108270195016763
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'Re4 S4 Te4'
_chemical_formula_weight         1383.4
_space_group_IT_number           22
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F 2 2'
_symmetry_space_group_name_H-M   'F 2 2 2'
_atom_type_scat_source           'IntTabIV Tables 2.2B and 2.3.1'
_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                   10.044(3)
_cell_length_b                   10.044(3)
_cell_length_c                   10.044(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      43.09
_cell_measurement_theta_min      34.87
_cell_volume                     1013.3(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1991)
;
_computing_data_reduction        'EQVRFL (Imoto, 1992)'
_computing_publication_material  ANYBLK
_computing_structure_refinement
'ANYBLK (Imoto, Hayakawa, Morita & Saito, 1990)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      23.0
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Philips Mo tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            422
_diffrn_reflns_reduction_process
;
The measured structure factors of the equivalent reflecions were averaged
by a local program EQVRFL, the assumed symmmetry being -43m.  Because some
reflections were abnormaly stronger or weaker than other equivalent
reflections probablly due to the multiple scattaring, the reflections that
deviated from the averaged structure factors by more than 12 times of the
estimated standard deviation of the averaged value were omitted from the
data.  Among 422 observed reflecctions, 49 were omitted in this process.
;
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        -0.12
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    60.73
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type
'empirical, \y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'black (metallic)'
_exptl_crystal_density_diffrn    9.069
_exptl_crystal_description       tetrahedron
_exptl_crystal_F_000             2288.0
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         12.95
_refine_diff_density_min         -6.85
_refine_ls_abs_structure_details
;
refinement of the inversed geometry gave R = 0.048, Rw = 0.036 and
goodness-of-fit = 6.82, which were much higher than the corresponding values
for the geometry that we have chosen.
;
_refine_ls_extinction_coef       '1.78(9) x 10^-7^'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_obs   4.27
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     11
_refine_ls_number_reflns         101
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0286
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0224
_reflns_number_observed          101
_reflns_number_total             103
_reflns_observed_criterion       F_>_3.0_\s(F)
_cod_data_source_file            oh1089.cif
_cod_data_source_block           Re4S4Te4
_cod_original_cell_volume        1013.1(8)
_cod_original_sg_symbol_H-M      'F -4 3 m'
_cod_database_code               2004916