#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/5/5000063.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_5000063
_chemical_formula_sum 'C6 H8 O7'
_symmetry_cell_setting monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/a'
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,-y,-z
4 -1/2+x,-1/2-y,z
_cell_length_a 12.817(16)
_cell_length_b 5.628(7)
_cell_length_c 11.465(15)
_cell_angle_alpha 90
_cell_angle_beta 111.22(10)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.20
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 0.08920 -0.54280 0.39950
C2 C 0.15990 -0.56050 0.32070
C3 C 0.16260 -0.80550 0.26120
C4 C 0.24750 -0.79220 0.19560
C5 C 0.26980 -1.03280 0.15150
C6 C 0.04560 -0.86720 0.16750
H1 H 0.13730 -0.43320 0.25620
H2 H 0.23180 -0.52200 0.37470
H3 H 0.22140 -0.68820 0.12140
H4 H 0.31830 -0.72800 0.25370
H5 H 0.02820 -0.31480 0.49180
H6 H 0.38460 -1.22410 0.16410
H7 H -0.05570 -0.76850 0.01350
H8 H 0.14360 -1.03130 0.36590
O1 O 0.07850 -0.32830 0.43520
O2 O 0.04560 -0.71880 0.42820
O3 O 0.37730 -1.07600 0.18790
O4 O 0.19930 -1.17200 0.09030
O5 O 0.01470 -0.72840 0.06840
O6 O -0.01090 -1.02400 0.18460
O7 O 0.20030 -0.98600 0.35170
##_publ_author_name                 ?
##_chemical_name_common             ?
##_chemical-formula_structural      ?
##_chemical_formula_sum             ?
##_chemical_formula_weight          ?
##_symmetry_cell_setting            ?
##_cell_length_a                    ?
##_cell_length_b                    ?
##_cell_length_c                    ?
##_cell_angle_alpha                 ?
##_cell_angle_beta                  ?
##_cell_angle_gamma                 ?
##_cell_volume                      ?
##_cell_formula_units_Z             ?
##_cell_measurement_temperature     ?
##_exptl_crystal_colour             ?
##_exptl_crystal_density_diffrn     ?
##_refine_ls_wR_factor_ref          ?
##_refine_ls_R_factor_gt            ?
##_diffrn_ambient_temperature       ?
##_cell_measurement_reflns_used     ?
##_exptl_absorpt_coefficient_mu     ?
##Crystallographic information obtained from CIF file from
##       Cambridge Structural Database.
##       CSD Refcode: CITRAC10