#------------------------------------------------------------------------------ #$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: file:///home/coder/svn-repositories/cod/cif/5/00/00/5000004.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_5000004 _chemical_formula_sum 'C4 H7 N O4' _[local]_cod_chemical_formula_sum_orig 'C4 H7 N1 O4' _symmetry_cell_setting monoclinic _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,-z _cell_length_a 7.617(1) _cell_length_b 6.982(1) _cell_length_c 5.142(1) _cell_angle_alpha 90 _cell_angle_beta 99.84(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 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 0.52030 0.04500 0.44100 C2 C 0.70350 0.08660 0.36360 C3 C 0.78050 -0.10180 0.28780 C4 C 0.96390 -0.08900 0.21360 H1 H 1.20300 0.00900 0.32600 H2 H 0.78200 -0.18100 0.44600 H3 H 0.71100 -0.16400 0.15400 H4 H 0.63500 0.16500 -0.00800 H5 H 0.60800 0.33100 0.20200 H6 H 0.80900 0.26900 0.09500 H7 H 0.78400 0.15000 0.52100 N1 N 0.68050 0.22500 0.13840 O1 O 0.39050 0.03340 0.25590 O2 O 0.51660 0.01940 0.67900 O3 O 0.99830 -0.16220 0.01680 O4 O 1.08020 0.00070 0.38750 _cod_database_code 5000004