#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/5/5000164.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_5000164
_chemical_formula_sum 'C4 H8 O2'
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
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 5.715(2)
_cell_length_b 6.458(2)
_cell_length_c 6.131(2)
_cell_angle_alpha 90
_cell_angle_beta 99.89(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
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
O1 O 0.71569(4) 0.61369(4) 0.52560(5)
C1 C 0.50042(6) 0.70663(6) 0.56763(6)
C2 C 0.66224(6) 0.45595(6) 0.36109(6)
H1 H 0.425(1) 0.775(1) 0.430(1)
H2 H 0.543(1) 0.811(1) 0.683(1)
H3 H 0.589(1) 0.516(1) 0.223(1)
H4 H 0.810(1) 0.396(1) 0.336(1)
C2B* C 0.33776(6) 0.54405(6) 0.63891(6)
C1B* C 0.49958(6) 0.29337(6) 0.43237(6)
O1B* O 0.28431(4) 0.38631(4) 0.47440(5)
H3B* H 0.411(1) 0.484(1) 0.777(1)
H4B* H 0.190(1) 0.604(1) 0.664(1)
H1B* H 0.575(1) 0.225(1) 0.570(1)
H2B* H 0.457(1) 0.189(1) 0.317(1)