#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: file:///home/coder/svn-repositories/cod/cif/5/00/00/5000005.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_5000005 _chemical_formula_sum 'C6 H12 N2 O4 S2' _space_group_IT_number 178 _symmetry_cell_setting hexagonal _symmetry_Int_Tables_number 178 _symmetry_space_group_name_Hall 'P 61 2 (0 0 5)' _symmetry_space_group_name_H-M 'P 61 2 2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 6 _cell_length_a 5.422 _cell_length_b 5.422 _cell_length_c 56.275 _cod_database_code 5000005 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,1/3+z 3 -x+y,-x,2/3+z 4 y,x,1/3-z 5 x-y,-y,-z 6 -x,-x+y,2/3-z 7 -x,-y,1/2+z 8 y,-x+y,5/6+z 9 x-y,x,1/6+z 10 -y,-x,5/6-z 11 -x+y,y,1/2-z 12 x,x-y,1/6-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.19866 0.03138 -0.25389 C1 C 0.08860 -0.26900 -0.27397 C2 C 0.05150 -0.21640 -0.29970 C3 C -0.20330 -0.16990 -0.30436 N1 N 0.31650 0.03370 -0.30981 O1 O -0.15070 0.07320 -0.31054 O2 O -0.44140 -0.38000 -0.30089 H1 H 0.22300 -0.32500 -0.27440 H2 H -0.07400 -0.43800 -0.27060 H3 H 0.01000 -0.38000 -0.31040 H4 H 0.49300 0.01500 -0.31290 H5 H 0.38300 0.21500 -0.30000 H6 H 0.28300 -0.01500 -0.32770 S1J* S -0.16728 0.03138 -0.24611 C1J* C -0.35760 -0.26900 -0.22603 C2J* C -0.26790 -0.21640 -0.20030 H1J* H -0.54800 -0.32500 -0.22560 H2J* H -0.36400 -0.43800 -0.22940 C3J* C 0.03340 -0.16990 -0.19564 N1J* N -0.28280 0.03370 -0.19019 H3J* H -0.39000 -0.38000 -0.18960 O1J* O 0.22390 0.07320 -0.18946 O2J* O 0.06140 -0.38000 -0.19911 H4J* H -0.47800 0.01500 -0.18710 H5J* H -0.16800 0.21500 -0.20000 H6J* H -0.29800 -0.01500 -0.17230 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 N 0.68 O 0.68 S 1.02