#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012002.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_2012002
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  747
_journal_page_last  748
_publ_section_title
;
  meso-N,N'-Oxalyldivaline
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  "Peri\'c, Berislav"
  "Koji\'c-Prodi\'c, Biserka"
  "Makarevi\'c, Janja"
  "Joki\'c, Milan"
  "\<Zini\'c, Mladen"
_chemical_formula_moiety  'C12 H20 N2 O6'
_chemical_formula_sum  'C12 H20 N2 O6'
_chemical_formula_structural  'C12 H20 N2 O6'
_chemical_formula_weight  288.30
_chemical_melting_point  513
_symmetry_cell_setting  'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,1/2+y,1/2-z
  -x,-y,-z
  x,1/2-y,1/2+z
_cell_length_a  7.6058(8)
_cell_length_b  10.3780(2)
_cell_length_c  10.6950(10)
_cell_angle_alpha  90.00
_cell_angle_beta  119.635(7)
_cell_angle_gamma  90.00
_cell_volume  733.76(10)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.305
_diffrn_ambient_temperature  293(3)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
  O1  .4589(3)  -.06329(19)  .33627(16)  .0578(6) Uani d . 1.000 O
  O2  .1925(3)  .1954(2)  .03707(18)  .0688(7) Uani d . 1.000 O
  O3  .3670(3)  .27478(19)  .25763(17)  .0591(6) Uani d . 1.000 O
  N1  .2775(2)  .08487(17)  .37605(16)  .0373(5) Uani d . 1.000 N
  C1  .4294(3)  .0030(2)  .41814(17)  .0358(5) Uani d . 1.000 C
  C2  .1379(3)  .10772(19)  .22368(18)  .0356(5) Uani d . 1.000 C
  C3  .2342(3)  .1964(2)  .1613(2)  .0401(6) Uani d . 1.000 C
  C4  -.0629(3)  .1622(2)  .2032(2)  .0432(6) Uani d . 1.000 C
  C5  -.2113(4)  .1921(4)  .0466(3)  .0726(12) Uani d . 1.000 C
  C6  -.1577(4)  .0672(3)  .2607(4)  .0752(11) Uani d . 1.000 C
  H1  .278(4)  .140(3)  .441(3)  .059(8) Uiso d . 1.000 H
  H2  .10968  .02490  .17334  .0427 Uiso calc R 1.000 H
  H3  .412(5)  .328(3)  .212(3)  .075(9) Uiso d . 1.000 H
  H4  -.03400  .24227  .25855  .0518 Uiso calc R 1.000 H
  H51  -.22966  .11685  -.01087  .1089 Uiso calc R 1.000 H
  H52  -.15932  .26111  .01450  .1089 Uiso calc R 1.000 H
  H53  -.33889  .21714  .03706  .1089 Uiso calc R 1.000 H
  H61  -.19161  -.01078  .20523  .1133 Uiso calc R 1.000 H
  H62  -.27803  .10413  .25358  .1133 Uiso calc R 1.000 H
  H63  -.06337  .04815  .35956  .1133 Uiso calc R 1.000 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  .0543(10)  .0770(12)  .0347(8)  .0273(9)  .0164(7)  .0001(7)
  O2  .0744(12)  .0943(15)  .0319(8)  -.0222(11)  .0218(8)  .0029(8)
  O3  .0590(10)  .0759(12)  .0370(9)  -.0252(9)  .0196(8)  -.0012(8)
  N1  .0356(8)  .0462(9)  .0264(8)  .0094(7)  .0126(7)  .0061(7)
  C1  .0319(9)  .0437(10)  .0292(9)  .0052(7)  .0132(8)  .0070(7)
  C2  .0317(9)  .0426(10)  .0252(9)  .0033(7)  .0086(7)  .0014(7)
  C3  .0331(9)  .0528(12)  .0273(9)  .0041(8)  .0094(7)  .0060(8)
  C4  .0306(9)  .0545(12)  .0370(10)  .0052(8)  .0109(8)  -.0020(8)
  C5  .0415(12)  .111(3)  .0447(13)  .0240(15)  .0056(11)  .0047(14)
  C6  .0486(14)  .096(2)  .085(2)  -.0044(14)  .0360(15)  .0106(17)
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 C1 . . 1.218(3) no
  O2 C3 . . 1.204(3) no
  O3 C3 . . 1.309(3) no
  O3 H3 . .  .91(4) no
  N1 C2 . . 1.459(2) no
  N1 C1 . . 1.321(3) no
  N1 H1 . .  .90(3) no
  C1 C1 . 3_656 1.537(2) no
  C2 C3 . . 1.520(3) no
  C2 C4 . . 1.539(3) no
  C4 C6 . . 1.519(4) no
  C4 C5 . . 1.518(3) no
  C2 H2 . .  .9800 no
  C4 H4 . .  .9801 no
  C5 H51 . .  .9604 no
  C5 H52 . .  .9598 no
  C5 H53 . .  .9601 no
  C6 H61 . .  .9602 no
  C6 H62 . .  .9599 no
  C6 H63 . .  .9600 no
_cod_database_code 2012002