#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/56/2005684.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_2005684 _journal_name_full 'Acta Crystallographica C' _journal_volume 52 _journal_year 1996 _journal_page_first 2912 _journal_page_last 2915 _publ_section_title ; cis-Aconitic Acid at 150 K ; _chemical_formula_moiety 'C6 H6 O6' _chemical_formula_sum 'C6 H6 O6' _chemical_formula_weight 174.11 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _symmetry_space_group_name_H-M 'P b c a' _cell_length_a 7.603(1) _cell_length_b 13.634(2) _cell_length_c 13.405(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1389.6(3) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.664 _cell_measurement_temperature 150(2) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O1 1 0.54701(14) 0.53649(6) 0.36507(7) 0.0246(2) H1O 1 0.5995(29) 0.5808(15) 0.3160(17) 0.053(6) O2 1 0.5684(2) 0.43688(7) 0.23583(8) 0.0379(3) O3 1 0.4600(2) 0.27367(7) 0.19233(7) 0.0300(2) H3O 1 0.5092(33) 0.3405(18) 0.2115(18) 0.069(7) O4 1 0.32506(14) 0.15268(7) 0.26741(7) 0.0281(2) O5 1 0.55895(12) 0.11231(6) 0.44784(8) 0.0258(2) O6 1 0.30633(13) 0.06452(7) 0.51631(9) 0.0316(2) H6O 1 0.3630(35) 0.0084(22) 0.5257(20) 0.081(8) C1 1 0.4475(2) 0.37732(8) 0.39085(8) 0.0181(2) H1 1 0.4378(21) 0.4014(12) 0.4580(12) 0.024(4) C2 1 0.39405(15) 0.28554(8) 0.37075(8) 0.0165(2) C3 1 0.3146(2) 0.22440(8) 0.45253(8) 0.0185(2) H3A 1 0.1897(2) 0.21194(8) 0.43595(8) 0.022 H3B 1 0.3172(2) 0.26284(8) 0.51517(8) 0.022 C4 1 0.5250(2) 0.45155(8) 0.32282(9) 0.0211(2) C5 1 0.3923(2) 0.23393(8) 0.27156(8) 0.0197(2) C6 1 0.4038(2) 0.12713(8) 0.47100(8) 0.0184(2) _cod_database_code 2005684