#------------------------------------------------------------------------------
#$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/5/00/00/5000065.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_5000065
_chemical_formula_sum 'C6 H12 O6'
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
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,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
_cell_length_a 8.088(2)
_cell_length_b 9.204(4)
_cell_length_c 10.034(15)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
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 -0.27850 -0.46440 0.12040
C2 C -0.45510 -0.47800 0.07030
C3 C -0.57570 -0.38000 0.14800
C4 C -0.75400 -0.41540 0.11380
C5 C -0.78280 -0.57800 0.13130
C6 C -0.66120 -0.66410 0.05180
O1 O -0.26980 -0.50080 0.25800
O2 O -0.46600 -0.43660 -0.06490
O3 O -0.54620 -0.23040 0.12000
O4 O -0.86260 -0.33730 0.19820
O5 O -0.76350 -0.61930 0.26710
O6 O -0.49460 -0.62640 0.08710
H1 H -0.23700 -0.36700 0.11400
H2 H -0.20600 -0.52500 0.07500
H3 H -0.56400 -0.40500 0.24400
H4 H -0.77800 -0.39200 0.02800
H5 H -0.89800 -0.60800 0.10700
H6 H -0.67500 -0.64900 -0.04600
H7 H -0.67300 -0.76100 0.06800
H8 H -0.30000 -0.58800 0.26800
H9 H -0.39100 -0.47300 -0.11200
H10 H -0.47100 -0.20600 0.15300
H11 H -0.91000 -0.28300 0.16000
H12 H -0.82500 -0.58300 0.30900
##_publ_author_name                 ?
##_chemical_name_common             ?
##_chemical-formula_structural      ?
##_chemical_formula_sum             ?
##_chemical_formula_weight          ?
##_symmetry_cell_setting            ?
##_symmetry_space_group_name_H-M    ?
##_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: FRUCTO11
_cod_database_code 5000065