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#$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