#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2004916.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2004916 loop_ _publ_author_name 'Fedorov, V. E.' 'Mironov, Y. V.' 'Fedin, V. P.' 'Imoto, H.' 'Saito, T.' _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_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) _[local]_cod_data_source_file oh1089.cif _[local]_cod_data_source_block Re4S4Te4 _[local]_cod_cif_authors_sg_H-M 'F -4 3 m' _cod_original_cell_volume 1013.1(8) _cod_database_code 2004916 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,z -x,y,-z x,-y,-z x,y+1/2,z+1/2 -x,-y+1/2,z+1/2 -x,y+1/2,-z+1/2 x,-y+1/2,-z+1/2 x+1/2,y,z+1/2 -x+1/2,-y,z+1/2 -x+1/2,y,-z+1/2 x+1/2,-y,-z+1/2 x+1/2,y+1/2,z -x+1/2,-y+1/2,z -x+1/2,y+1/2,-z x+1/2,-y+1/2,-z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Re 0.30(4) 0.30(4) 0.30(4) -0.01(4) -0.01(4) -0.01(4) Te 0.50(7) 0.50(7) 0.50(7) 0.03(7) 0.03(7) 0.03(7) S 0.6(2) 0.6(2) 0.6(2) 0.0(2) 0.0(2) 0.0(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Re 0.09805(9) 0.09805 0.09805 0.0030(4) Te 0.3727(2) 0.3727 0.3727 0.0050(7) S -0.1302(8) -0.1302 -0.1302 0.006(2) loop_ _atom_type_symbol Re Te S loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 3 -1 -3 4 0 0 1 3 -3 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Re Re Re 2_555 1_555 3_555 60.000 yes Re Re Te 2_555 1_555 8_555 140.68(4) no Re Re Te 2_555 1_555 14_555 98.55(7) no Re Re S 2_555 1_555 2_555 101.3(2) no Re Re S 2_555 1_555 3_555 53.4(2) no Te Re Te 8_555 1_555 11_555 77.35(11) yes Te Re S 8_555 1_555 3_555 87.3(2) yes Te Re S 8_555 1_555 4_555 160.2(2) yes S Re S 2_555 1_555 3_555 104.6(3) yes Re Te Re 8_555 1_555 11_555 101.36(9) yes Re S Re 2_555 1_555 3_555 73.2(4) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Re Re 1_555 2_555 2.785(3) yes Re Te 1_555 8_555 2.790(2) yes Re S 1_555 2_555 2.337(10) yes Te Te 1_555 8_555 3.486(6) yes Te Te 1_555 3_656 3.616(6) yes