#------------------------------------------------------------------------------ #$Date: 2014-07-11 17:04:56 +0100 (Fri, 11 Jul 2014) $ #$Revision: 120072 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/28/2002814.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2002814 _chemical_name_systematic 'Cyclo-octatellurium hexachlororhenate(IV)' _chemical_formula_structural 'Te8 (Re Cl6)' _chemical_formula_sum 'Cl6 Re Te8' _publ_section_title ; Synthesis and crystal structure of Te8 (Re Cl6), containing the heavy homologue (Te8)2+ of the chalcogen polykations (S8)2+ and (Se8)2+ ; loop_ _publ_author_name 'Beck, J' 'Mueller-Buschbaum, K' _journal_name_full ; Zeitschrift fuer Anorganische und Allgemeine Chemie ; _journal_volume 623 _journal_year 1997 _journal_page_first 409 _journal_page_last 413 _cell_length_a 12.325(9) _cell_length_b 9.764(4) _cell_length_c 31.140980000(16000001) _cell_angle_alpha 90 _cell_angle_beta 90.85(5) _cell_angle_gamma 90 _cell_volume 3747.1 _cell_formula_units_Z 8 _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_Int_Tables_number 15 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,y,1/2-z' '-x,-y,-z' 'x,-y,1/2+z' '1/2+x,1/2+y,z' '1/2-x,1/2+y,1/2-z' '1/2-x,1/2-y,-z' '1/2+x,1/2-y,1/2+z' loop_ _atom_type_symbol _atom_type_oxidation_number Re4+ 4.000 Te0+ 0.250 Cl1- -1.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag Re1 Re4+ 4 e 0.5 0.07830(5) 0.25 1. 0 d Re2 Re4+ 4 b 0.5 0. 0.5 1. 0 d Te1 Te0+ 8 f 0.02499(6) 0.21371(6) 0.34155(2) 1. 0 d Te2 Te0+ 8 f 0.82916(7) 0.11078(7) 0.31245(2) 1. 0 d Te3 Te0+ 8 f 0.82756(6) -0.12211(6) 0.35992(2) 1. 0 d Te4 Te0+ 8 f 0.80576(7) 0.02253(7) 0.43427(2) 1. 0 d Te5 Te0+ 8 f 0.02105(7) 0.09975(8) 0.43625(2) 1. 0 d Te6 Te0+ 8 f 0.11525(7) -0.14121(8) 0.41779(2) 1. 0 d Te7 Te0+ 8 f 0.28444(7) -0.00871(8) 0.38053(2) 1. 0 d Te8 Te0+ 8 f 0.14804(8) 0.00871(8) 0.31086(2) 1. 0 d Cl1 Cl1- 8 f 0.3670(2) 0.2447(2) 0.25976(6) 1. 0 d Cl2 Cl1- 8 f 0.3681(2) -0.0950(2) 0.25561(7) 1. 0 d Cl3 Cl1- 8 f 0.5299(2) 0.0805(3) 0.32467(6) 1. 0 d Cl4 Cl1- 8 f 0.4422(2) 0.0279(3) 0.57139(6) 1. 0 d Cl5 Cl1- 8 f 0.6395(2) 0.1571(3) 0.51437(7) 1. 0 d Cl6 Cl1- 8 f 0.3876(3) 0.1786(3) 0.47677(7) 1. 0 d loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Re1 0.0251(3) 0. 0.0021(2) 0.0189(2) 0. 0.0183(2) Re2 0.0307(4) -0.0024(2) 0.0024(2) 0.0248(3) -0.0008(2) 0.0169(2) Te1 0.0459(5) -0.0008(3) -0.0018(3) 0.0271(3) 0.0047(2) 0.0379(3) Te2 0.0481(5) 0.0001(3) -0.0105(3) 0.0381(4) 0.0028(3) 0.0366(3) Te3 0.0435(5) -0.0052(3) 0.0023(3) 0.0289(3) -0.0035(3) 0.0384(3) Te4 0.0436(5) 0.0030(3) 0.0109(3) 0.0415(4) -0.0014(3) 0.0334(3) Te5 0.0462(5) -0.0013(4) 0.0018(3) 0.0543(4) -0.0158(3) 0.0318(3) Te6 0.0503(6) 0.0097(4) 0.0072(4) 0.0464(4) 0.0225(3) 0.0587(4) Te7 0.0394(5) 0.0031(4) -0.0007(3) 0.0452(4) 0.0010(3) 0.0465(3) Te8 0.0610(6) 0.0166(4) 0.0034(3) 0.0635(5) -0.0093(3) 0.0272(3) Cl1 0.041(2) 0.0144(12) 0.0015(10) 0.0339(13) -0.0004(9) 0.0355(10) Cl2 0.032(2) -0.0095(12) 0.0042(11) 0.0318(13) 0.0011(10) 0.0462(11) Cl3 0.054(2) 0.0025(13) -0.0037(10) 0.0421(13) 0.0017(9) 0.0198(8) Cl4 0.048(2) -0.0101(13) 0.0113(10) 0.054(2) -0.0069(9) 0.0188(9) Cl5 0.039(2) -0.0165(13) 0.0066(11) 0.0396(13) -0.0091(10) 0.0400(11) Cl6 0.066(2) 0.0213(15) -0.0165(13) 0.0412(15) -0.0042(11) 0.0462(12) _refine_ls_R_factor_all 0.0298 _cod_database_code 2002814 _journal_paper_doi 10.1002/zaac.19976230165