#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2013015.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_2013015
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o661
_journal_page_last  o662
_publ_section_title
;
(S)-trans-Cyclohexane-1,2-dicarboximide
;
loop_
_publ_author_name
  'Gdaniec, Maria'
  'Nowak, El\.zbieta'
  'Milewska, Maria J.'
  "Po\/lo\'nski, Tadeusz"
_chemical_formula_moiety  'C8 H11 N O2'
_chemical_formula_sum  'C8 H11 N O2'
_chemical_formula_weight  153.18
_chemical_melting_point  204
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'P 41 21 2'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  '-y+1/2, x+1/2, z+1/4'
  'y+1/2, -x+1/2, z+3/4'
  'y, x, -z'
  '-y, -x, -z+1/2'
  '-x+1/2, y+1/2, -z+1/4'
  'x+1/2, -y+1/2, -z+3/4'
_cell_length_a  5.9030(10)
_cell_length_b  5.9030(10)
_cell_length_c  45.164(4)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1573.8(3)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.292
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  O1 0.2199(3) 0.6706(3) 0.00123(3) 0.0671(4) Uani d . 1 . . O
  O2 0.0520(3) 0.1146(3) -0.06514(4) 0.0776(5) Uani d . 1 . . O
  C1 0.2221(3) 0.5674(3) -0.02201(3) 0.0476(4) Uani d . 1 . . C
  N2 0.0966(3) 0.3754(3) -0.02770(3) 0.0521(4) Uani d . 1 . . N
  H2 -0.008(5) 0.330(4) -0.0156(5) 0.073(7) Uiso d . 1 . . H
  C3 0.1516(3) 0.2732(3) -0.05451(4) 0.0510(4) Uani d . 1 . . C
  C4 0.4049(4) 0.4204(3) -0.09847(4) 0.0556(5) Uani d . 1 . . C
  H42 0.272(4) 0.506(4) -0.1077(4) 0.057(5) Uiso d . 1 . . H
  H41 0.411(4) 0.273(5) -0.1086(5) 0.064(6) Uiso d . 1 . . H
  C5 0.6283(4) 0.5508(4) -0.10154(4) 0.0618(5) Uani d . 1 . . C
  H52 0.753(5) 0.455(5) -0.0931(5) 0.070(7) Uiso d . 1 . . H
  H51 0.669(4) 0.577(4) -0.1228(5) 0.062(6) Uiso d . 1 . . H
  C6 0.6321(4) 0.7729(4) -0.08399(4) 0.0625(5) Uani d . 1 . . C
  H62 0.503(5) 0.881(5) -0.0927(6) 0.077(7) Uiso d . 1 . . H
  H61 0.774(5) 0.828(5) -0.0857(6) 0.078(7) Uiso d . 1 . . H
  C7 0.5717(3) 0.7420(3) -0.05110(4) 0.0542(5) Uani d . 1 . . C
  H72 0.683(5) 0.652(4) -0.0401(5) 0.070(7) Uiso d . 1 . . H
  H71 0.563(5) 0.896(5) -0.0411(6) 0.080(7) Uiso d . 1 . . H
  C8 0.3461(3) 0.6220(2) -0.05025(3) 0.0414(3) Uani d . 1 . . C
  H8 0.244(4) 0.716(4) -0.0608(5) 0.058(6) Uiso d . 1 . . H
  C9 0.3594(3) 0.3929(3) -0.06570(3) 0.0424(4) Uani d . 1 . . C
  H9 0.484(4) 0.303(4) -0.0577(4) 0.047(5) Uiso d . 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  O1 0.0768(9) 0.0723(9) 0.0521(6) -0.0219(7) 0.0129(6) -0.0180(6)
  O2 0.0892(12) 0.0611(9) 0.0826(9) -0.0357(8) -0.0015(8) -0.0158(7)
  C1 0.0490(9) 0.0487(9) 0.0451(7) -0.0072(7) 0.0002(6) -0.0043(6)
  N2 0.0513(8) 0.0531(8) 0.0519(7) -0.0150(7) 0.0029(6) -0.0014(6)
  C3 0.0578(10) 0.0417(8) 0.0534(8) -0.0107(7) -0.0055(7) -0.0004(6)
  C4 0.0737(12) 0.0488(9) 0.0441(8) -0.0080(8) -0.0013(8) -0.0087(7)
  C5 0.0711(13) 0.0627(11) 0.0516(9) -0.0084(10) 0.0133(9) -0.0065(8)
  C6 0.0706(13) 0.0609(11) 0.0561(9) -0.0262(10) 0.0094(9) -0.0036(8)
  C7 0.0604(11) 0.0515(9) 0.0508(8) -0.0176(8) -0.0003(7) -0.0067(7)
  C8 0.0471(8) 0.0356(7) 0.0415(7) -0.0034(6) -0.0022(6) -0.0018(5)
  C9 0.0496(8) 0.0338(7) 0.0440(7) -0.0028(6) -0.0038(6) -0.0025(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C1 . 1.214(2) n
  O2 C3 . 1.206(2) n
  C1 N2 . 1.378(2) n
  C1 C8 . 1.506(2) n
  N2 C3 . 1.392(2) n
  N2 H2 . 0.87(3) ?
  C3 C9 . 1.503(2) n
  C4 C9 . 1.513(2) n
  C4 C5 . 1.534(3) n
  C4 H42 . 1.02(2) ?
  C4 H41 . 0.98(3) ?
  C5 C6 . 1.532(3) n
  C5 H52 . 1.00(3) ?
  C5 H51 . 1.00(2) ?
  C6 C7 . 1.539(2) n
  C6 H62 . 1.07(3) ?
  C6 H61 . 0.90(3) ?
  C7 C8 . 1.509(2) n
  C7 H72 . 0.98(3) ?
  C7 H71 . 1.02(3) ?
  C8 C9 . 1.524(2) n
  C8 H8 . 0.95(2) ?
  C9 H9 . 0.98(2) ?