#------------------------------------------------------------------------------ #$Date: 2015-10-10 07:08:02 +0300 (Sat, 10 Oct 2015) $ #$Revision: 164855 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/27/7222766.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_7222766 loop_ _publ_author_name 'Reckeweg, O.' 'Simon, A.' _publ_section_title ; X-ray and Raman investigations on cyanides of mono- and divalent metals and synthesis, crystal structure and Raman spectrum of Tl5 (C O3)2 (C N) ; _journal_name_full ; Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (42,1987-) ; _journal_page_first 895 _journal_page_last 900 _journal_volume 57 _journal_year 2002 _chemical_formula_sum 'C3 N O6 Tl5' _chemical_name_systematic 'Tl5 (C O3)2 (C N)' _space_group_IT_number 64 _symmetry_space_group_name_Hall '-C 2ac 2' _symmetry_space_group_name_H-M 'C m c a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 14.681 _cell_length_b 11.715 _cell_length_c 12.66 _cell_volume 2177.367 _citation_journal_id_ASTM ZNBSEN _cod_data_source_file Reckeweg_ZNBSEN_2002_527.cif _cod_data_source_block C3N1O6Tl5 _cod_chemical_formula_sum_orig 'C3 N1 O6 Tl5' _cod_database_code 7222766 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,-y,z+1/2 x,-y,-z -x+1/2,y,-z+1/2 -x,-y,-z x-1/2,y,-z-1/2 -x,y,z x-1/2,-y,z-1/2 x+1/2,y+1/2,z -x+1,-y+1/2,z+1/2 x+1/2,-y+1/2,-z -x+1,y+1/2,-z+1/2 -x+1/2,-y+1/2,-z x,y+1/2,-z-1/2 -x+1/2,y+1/2,z x,-y+1/2,z-1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv O2 O-2 0 -0.088 0.6215 1 0.0 C2 C+4 0.5 0.0149 0.6285 1 0.0 O3 O-2 0.5 0.1145 0.5846 1 0.0 O4 O-2 0.0759 -0.0334 0.8492 1 0.0 Tl3 Tl+1 0.5 0.25736 0.78822 1 0.0 C3 C+2 0.2827 0.2546 0.7291 0.5 0.0 N1 N-3 0.2827 0.2546 0.7291 0.5 0.0 O1 O-2 0.423 0.3443 0.484 1 0.0 C1 C+4 0 -0.1336 0.5283 1 0.0 Tl2 Tl+1 0.155355 -0.01052 0.65522 1 0.0 Tl1 Tl+1 0.341858 0.15247 0.52192 1 0.0