#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/5/5000003.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_5000003 _chemical_formula_sum 'C4 H10 N2 O4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 5.593(5) _cell_length_b 9.827(10) _cell_length_c 11.808(11) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.20 N 0.68 O 0.68 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.12464 -0.05761 0.03565 C2 C -0.30746 -0.02779 0.12969 C3 C -0.20917 0.05669 0.22714 C4 C 0.01639 -0.00207 0.27919 H1 H 0.18750 0.17421 0.07322 H2 H -0.34394 0.06827 0.29325 H3 H 0.35037 0.30200 0.06242 H4 H -0.31349 -0.20295 0.23280 H5 H -0.44533 -0.22465 0.10559 H6 H -0.58270 -0.13703 0.20737 H7 H 0.25300 0.02680 0.40911 H8 H 0.02581 0.14962 0.39715 H9 H -0.45189 0.03151 0.09010 H10 H -0.16955 0.15909 0.19777 N1 N -0.41654 -0.15658 0.17162 N2 N 0.10503 0.06418 0.36819 O1 O -0.00548 0.04283 0.00066 O2 O -0.11881 -0.17472 -0.00397 O3 O 0.11071 -0.10563 0.23908 O4 O 0.30224 0.23018 0.11214