#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012144.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_2012144
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  932
_journal_page_last  933
_publ_section_title
;
Dimethyl N,N'-oxamidodiethanoate
;
loop_
_publ_author_name
  'Armelin, Elaine'
  "Urp\'i, Lourdes"
  'Solans, Xavier'
  "Puiggal\'i, Jordi"
_chemical_formula_moiety  'C8 H12 N2 O6'
_chemical_formula_sum  'C8 H12 N2 O6'
_chemical_formula_weight  232.20
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  10.4122(11)
_cell_length_b  4.7567(8)
_cell_length_c  11.6778(16)
_cell_angle_alpha  90.0
_cell_angle_beta  108.168(10)
_cell_angle_gamma  90.0
_cell_volume  549.54(13)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.403
_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
  C1  .3982(2)  -.0991(7)  .3273(2)  .0652(8) Uani d . 1 . . C
  H11C  .4169  .0984  .3384  .085(10) Uiso calc R 1 . . H
  H12C  .3274  -.1483  .3601  .085(9) Uiso calc R 1 . . H
  H13C  .3702  -.1425  .2428  .074(8) Uiso calc R 1 . . H
  O1  .51876(12)  -.2572(3)  .38825(12)  .0465(5) Uani d . 1 . . O
  C2  .62788(15)  -.1869(3)  .36259(12)  .0252(5) Uani d . 1 . . C
  O2  .63435(13)  -.0045(3)  .29543(13)  .0522(5) Uani d . 1 . . O
  C4  .93270(14)  -.0518(3)  .50729(12)  .0247(5) Uani d . 1 . . C
  N1  .87250(14)  -.2489(3)  .43052(13)  .0322(5) Uani d . 1 . . N
  C3  .74635(17)  -.3685(4)  .42829(15)  .0360(5) Uani d . 1 . . C
  H31  .7458  -.3966  .5104  .051(6) Uiso calc R 1 . . H
  H32  .7367  -.5511  .3895  .035(5) Uiso calc R 1 . . H
  O3  .89061(13)  .0470(3)  .58543(11)  .0454(5) Uani d . 1 . . O
  H1N  .911(2)  -.315(4)  .3905(19)  .036(6) 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
  C1  .0252(10)  .109(2)  .0619(13)  .0098(11)  .0139(9)  -.0144(14)
  O1  .0297(7)  .0678(10)  .0468(8)  -.0104(6)  .0192(6)  .0068(6)
  C2  .0258(9)  .0294(9)  .0205(7)  -.0059(6)  .0074(6)  .0004(6)
  O2  .0373(8)  .0585(10)  .0623(9)  .0065(6)  .0177(6)  .0316(7)
  C4  .0243(8)  .0263(8)  .0230(8)  .0106(6)  .0068(6)  .0069(6)
  N1  .0233(8)  .0374(9)  .0355(8)  .0043(6)  .0085(6)  -.0028(6)
  C3  .0334(9)  .0328(10)  .0390(9)  -.0055(7)  .0071(7)  .0094(7)
  O3  .0398(8)  .0632(9)  .0421(8)  -.0032(6)  .0258(6)  -.0122(6)
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
  C1 O1 . 1.446(3) ?
  C1 H11C .  .9600 ?
  C1 H12C .  .9600 ?
  C1 H13C .  .9600 ?
  O1 C2 . 1.3058(19) ?
  C2 O2 . 1.186(2) ?
  C2 C3 . 1.506(2) ?
  C4 O3 . 1.222(2) ?
  C4 N1 . 1.313(2) ?
  C4 C4 3_756 1.544(3) ?
  N1 C3 . 1.424(2) ?
  N1 H1N .  .77(2) ?
  C3 H31 .  .9700 ?
  C3 H32 .  .9700 ?