#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008396.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_2008396
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  636
_journal_page_last  637
_publ_section_title
;
  N,N'-Bis(2-aminoethyl)oxamide diperchlorate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Cheng-Yong Su'
  'Wen-Jun Zhang'
  'Bei-Sheng Kang'
_chemical_formula_moiety  'C6 H16 N4 02 ^2 +^.2ClO4 ^-^'
_chemical_formula_sum  'C6 H16 Cl2 N4 O10'
_chemical_formula_weight  375.13
_symmetry_cell_setting  Monoclinic
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  8.517(2)
_cell_length_b  7.731(2)
_cell_length_c  10.830(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.38(3)
_cell_angle_gamma  90.00
_cell_volume  713.1(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.747
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.0662
_refine_ls_wR_factor_obs  0.1681
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_disorder_group
_atom_site_type_symbol
  N1 1.5561(4) 0.1902(5) 0.8475(3) 0.0514(8) Uani d . 1 . N
  N2 1.5337(4) 0.3026(4) 0.5808(3) 0.0460(7) Uani d . 1 . N
  O1 1.3053(3) 0.4315(3) 0.5225(3) 0.0538(7) Uani d . 1 . O
  C1 1.4500(4) 0.4273(4) 0.5278(3) 0.0432(8) Uani d . 1 . C
  C2 1.4623(5) 0.1489(5) 0.6325(4) 0.0474(8) Uani d . 1 . C
  C3 1.4170(4) 0.1668(5) 0.7658(4) 0.0485(9) Uani d . 1 . C
  Cl1 0.95264(10) 0.16596(11) 0.67513(8) 0.0488(4) Uani d . 1 . Cl
  O11 0.9986(6) 0.2437(5) 0.7882(3) 0.0978(13) Uani d . 1 . O
  O12 1.0796(3) 0.0718(4) 0.6250(4) 0.0768(10) Uani d . 1 . O
  O13 0.9055(4) 0.2994(4) 0.5900(3) 0.0651(8) Uani d . 1 . O
  O14 0.8226(3) 0.0492(4) 0.6943(3) 0.0647(8) Uani d . 1 . O
  H21 1.371(5)  0.127(5)  0.579(4)  0.050 Uiso d . 1 . H
  H22 1.532(4)  0.050(5)  0.623(3)  0.050 Uiso d . 1 . H
  H31 1.359(5)  0.265(6)  0.778(4)  0.050 Uiso d . 1 . H
  H32 1.367(5)  0.072(5)  0.801(4)  0.050 Uiso d . 1 . H
  H21N 1.626(5)  0.311(5)  0.580(4)  0.050 Uiso d . 1 . H
  H11N 1.622(5)  0.113(5)  0.835(4)  0.050 Uiso d . 1 . H
  H12N 1.531(5)  0.206(5)  0.921(4)  0.050 Uiso d . 1 . H
  H13N 1.605(5)  0.285(6)  0.828(4)  0.050 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
  N1 0.059(2) 0.052(2) 0.044(2) 0.0059(15) 0.0064(15) 0.0012(14)
  N2 0.0403(14) 0.049(2) 0.048(2) -0.0035(13) 0.0039(14) 0.0057(13)
  O1 0.0402(12) 0.059(2) 0.062(2) -0.0015(11) 0.0055(11) 0.0121(12)
  C1 0.043(2) 0.048(2) 0.039(2) -0.0035(15) 0.0022(14) 0.0020(14)
  C2 0.046(2) 0.046(2) 0.051(2) -0.003(2) 0.001(2) 0.0044(14)
  C3 0.045(2) 0.046(2) 0.055(2) 0.001(2) 0.013(2) 0.008(2)
  Cl1 0.0507(6) 0.0461(6) 0.0496(6) 0.0027(4) 0.0059(4) 0.0032(3)
  O11 0.163(4) 0.074(2) 0.056(2) -0.024(3) -0.011(2) -0.006(2)
  O12 0.0470(15) 0.062(2) 0.122(3) 0.0095(13) 0.021(2) 0.005(2)
  O13 0.066(2) 0.063(2) 0.066(2) 0.0122(14) 0.0077(14) 0.0214(14)
  O14 0.0484(15) 0.065(2) 0.081(2) -0.0023(13) 0.0155(13) 0.0098(15)
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
  N1 C3 . 1.485(5) yes
  N2 C1 . 1.328(4) yes
  N2 C2 . 1.449(5) yes
  O1 C1 . 1.234(4) yes
  C1 C1 3_866 1.536(6) yes
  C2 C3 . 1.504(5) yes
  Cl1 O12 . 1.415(3) yes
  Cl1 O11 . 1.417(3) yes
  Cl1 O13 . 1.439(3) yes
  Cl1 O14 . 1.445(3) yes
_cod_database_code 2008396