#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/5/5000117.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_5000117 _chemical_formula_sum 'C3 H3 K O3' _[local]_cod_chemical_formula_sum_orig 'C3 H3 K1 O3' _symmetry_cell_setting monoclinic _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 -1/2+x,-1/2-y,-1/2+z _cell_length_a 22.027(2) _cell_length_b 5.835(2) _cell_length_c 4.004(4) _cell_angle_alpha 90 _cell_angle_beta 90.88(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 K 1.33 O 0.68 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z K1 K 0.19356(5) 0.1530(1) 0.0325(2) O1 O 0.1922(1) 0.4679(5) 0.5313(9) O2 O 0.1707(1) 0.8406(6) 0.5085(9) O3 O 0.0879(1) 0.4191(7) 0.8831(12) C1 C 0.1587(2) 0.6378(9) 0.5719(10) C2 C 0.0956(2) 0.5914(8) 0.7214(12) C3 C 0.0472(2) 0.7653(12) 0.6699(18) H1 H 0.03670 0.77480 0.41950 H2 H 0.00920 0.71960 0.78770 H3 H 0.06360 0.91190 0.75110 _cod_database_code 5000117