#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010339.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_2010339
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1994
_journal_volume 50
_journal_page_first  2017
_journal_page_last  2019
_publ_section_title
;
Dimethyl Cubane-1,4-dicarboxylate
;
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/m'
loop_
_publ_author_name
  'Irngartinger, H.'
  'Strack, S.'
_chemical_formula_sum  'C12 H12 O4'
_chemical_formula_weight  220
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,z'
  '-x,-y,-z'
  '-x,y,-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,-z'
_cell_length_a  13.580(2)
_cell_length_b  6.4370(10)
_cell_length_c  5.8950(10)
_cell_angle_alpha  90.
_cell_angle_beta  92.120(10)
_cell_angle_gamma  90.
_cell_volume  515.0(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.42
_refine_ls_R_factor_obs  0.049
_refine_ls_wR_factor_obs  0.059
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  O1 .72860(10)
  .0 -.0582(3) .0550(10)
  O2 .78270(10)
  .0 .3044(2) .0480(10)
  C1 .90180(10)
  .0 .0334(3) .0380(10)
  C2 .97690(10)
  .1710(3) .1187(2) .0450(10)
  C3 .94910(10)
  .0 -.2030(4) .0440(10)
  C4 .79550(10)
  .0 .0807(3) .0370(10)
  C5 .6830(2) .0 .3772(4) .0580(10)
  H2 .9580(10)
  .295(3) .202(3) .050(5)
  H3 .916(2) .0 -.348(4) .055(7)
  H51 .683(4) .0 .538(8) .154(17)
  H52 .654(2) .120(5) .344(4) .128(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C4 . . 1.199(2) yes
  O2 C4 . . 1.336(2) yes
  O2 C5 . . 1.436(3) yes
  C1 C2 . . 1.570(2) yes
  C1 C3 . . 1.556(3) yes
  C1 C4 . . 1.481(3) yes
  C2 C2" . . 1.555(2) yes
  C2 C3" . . 1.559(2) yes
  C2 H2 . . 0.97(2) no
  C3 H3 . . 0.95(2) no
  C5 H51 . . 0.95(5) no
  C5 H52 . . 0.89(3) no
_cod_database_code 2010339