#------------------------------------------------------------------------------ #$Date: 2016-03-21 04:03:37 +0200 (Mon, 21 Mar 2016) $ #$Revision: 178457 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/02/78/4027819.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_4027819 loop_ _publ_author_name 'Jones, P.G.' 'Thomas, M.' 'Pinkert, W.' 'Roesky, H.W.' 'Sheldrick, G.M.' _publ_section_title ; Preparation and Crystal and Molecular Structure of a Polymeric Bis(sulphinylnitrilo)sulphur Complex of Silver(I): (Ag4(N S O)2)9)(As F6)4 * S O2 ; _journal_name_full ; Journal of the Chemical Society. Dalton Transactions, Inorganic Chemistry (1972-) ; _journal_page_first 1211 _journal_page_last 1213 _journal_volume 1983 _journal_year 1983 _chemical_formula_sum 'Ag4 As4 F24 N18 O20 S28' _chemical_name_systematic '(Ag4 (S (N S O)2)9) (As F6)4 (S O2)' _space_group_IT_number 161 _symmetry_space_group_name_Hall 'R 3 -2"c' _symmetry_space_group_name_H-M 'R 3 c :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 6 _cell_length_a 18.249 _cell_length_b 18.249 _cell_length_c 35.95 _cell_volume 10368.303 _citation_journal_id_ASTM JCDTBI _cod_data_source_file silver3-x_142.cif _cod_data_source_block Ag4As4F24N18O20S28 _cod_original_cell_volume 10368.3 _cod_database_code 4027819 loop_ _symmetry_equiv_pos_as_xyz x,y,z -y,x-y,z -x+y,-x,z -y,-x,z+1/2 x,x-y,z+1/2 -x+y,y,z+1/2 x+2/3,y+1/3,z+1/3 -y+2/3,x-y+1/3,z+1/3 -x+y+2/3,-x+1/3,z+1/3 -y+2/3,-x+1/3,z+5/6 x+2/3,x-y+1/3,z+5/6 -x+y+2/3,y+1/3,z+5/6 x+1/3,y+2/3,z+2/3 -y+1/3,x-y+2/3,z+2/3 -x+y+1/3,-x+2/3,z+2/3 -y+1/3,-x+2/3,z+7/6 x+1/3,x-y+2/3,z+7/6 -x+y+1/3,y+2/3,z+7/6 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 N5 N-3 0.5436 0.6586 0.5222 1 0.0 F3 F-1 -0.0221 0.5761 0.4859 1 0.0 S10 S+4 0.3333 0.6667 0.4394 1 0.0 S1 S+2 0.743 0.5559 0.5573 1 0.0 S7 S+2 0.5717 0.7376 0.5519 1 0.0 F1 F-1 0.0646 0.7829 0.5027 1 0.0 F5 F-1 -0.0076 0.6958 0.4524 1 0.0 O6 O-2 0.7031 0.8897 0.5969 1 0.0 S4 S+2 0.7855 0.8303 0.4457 1 0.0 N6 N-3 0.6724 0.7712 0.5506 1 0.0 S3 S+4 0.868 0.7109 0.5841 1 0.0 O3 O-2 0.6436 0.8303 0.4018 1 0.0 F6 F-1 -0.0824 0.651 0.5038 1 0.0 As1 As+5 0.0174 0.6786 0.4948 1 0.0 O2 O-2 0.8909 0.6649 0.6111 1 0.0 N4 N-3 0.8235 0.7987 0.4808 1 0.0 S2 S+4 0.6122 0.4544 0.5082 1 0.0 F8 F-1 0.016 0.0787 0.6135 1 0.0 O7 O-2 0.2658 0.6741 0.9547 0.6667 0.0 F2 F-1 0.0623 0.664 0.5326 1 0.0 Ag1 Ag+1 0.6821 0.6626 0.5 1 0.0 O1 O-2 0.6053 0.3886 0.532 1 0.0 F7 F-1 -0.0685 0.0164 0.5604 1 0.0 F4 F-1 0.1107 0.6949 0.4799 1 0.0 S8 S+4 0.4523 0.5928 0.5135 1 0.0 N3 N-3 0.6842 0.7587 0.4522 1 0.0 N2 N-3 0.7949 0.6601 0.558 1 0.0 O4 O-2 0.9739 0.8917 0.4614 1 0.0 S6 S+4 0.9163 0.8302 0.4869 1 0.0 N1 N-3 0.6836 0.5434 0.5213 1 0.0 As2 As+5 0 0 0.5844 1 0.0 Ag2 Ag+1 1 1 0.4115 1 0.0 S9 S+4 0.7362 0.848 0.5744 1 0.0 O5 O-2 0.3885 0.5999 0.5338 1 0.0 S5 S+4 0.615 0.7601 0.429 1 0.0