#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200382.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_2200382
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m263
_journal_page_last  m264
_publ_section_title
;
An oxalato-bridged copper(II) complex
;
_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
  'Jack Cheng'
  'Fen-Ling Liao'
  'Tian-Huey Lu'
  'Partha S. Mukherjee'
  'Tapas K.Maji'
  'N. Ray Chaudhuri'
_chemical_formula_moiety  'C16 H32 Cu2 N6 O6'
_chemical_formula_sum  'C16 H32 Cu2 N6 O6'
_chemical_formula_iupac  '[Cu2 (N C O)2 (C2 O4) (C6 H16 N2)2]'
_chemical_formula_weight  531.06
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  7.4943(9)
_cell_length_b  14.5660(17)
_cell_length_c  10.8812(13)
_cell_angle_alpha  90.00
_cell_angle_beta  105.655(2)
_cell_angle_gamma  90.00
_cell_volume  1143.8(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  296(2)
_exptl_crystal_density_diffrn  1.543
_diffrn_ambient_temperature  296(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
  Cu1  .01552(4)  .05732(2)  .76424(3)  .03128(11) Uani d . 1 . . Cu
  O1  .1048(3)  -.04496(12)  .88738(19)  .0418(5) Uani d . 1 . . O
  C1  -.0525(4)  .04310(16) 1.0118(3)  .0341(6) Uani d D 1 . . C
  O2  -.0791(3)  .10586(12)  .93093(18)  .0432(5) Uani d . 1 . . O
  N1  -.0582(3)  .17153(15)  .6555(2)  .0347(5) Uani d . 1 . . N
  N2  .2833(3)  .10567(16)  .8003(2)  .0400(5) Uani d . 1 . . N
  N3  -.1915(4)  -.01432(19)  .6664(3)  .0578(7) Uani d . 1 . . N
  C2  -.2965(4)  -.0685(2)  .6242(3)  .0446(7) Uani d . 1 . . C
  O3  -.4076(4)  -.1258(2)  .5775(3)  .0987(11) Uani d . 1 . . O
  C3  .2787(4)  .1884(2)  .7196(3)  .0483(7) Uani d . 1 . . C
  H3A  .2916  .1706  .6365  .058 Uiso calc R 1 . . H
  H3B  .3803  .2291  .7593  .058 Uiso calc R 1 . . H
  C4  .0967(4)  .23676(19)  .7049(3)  .0431(7) Uani d . 1 . . C
  H4A  .0905  .2608  .7868  .052 Uiso calc R 1 . . H
  H4B  .0864  .2879  .6463  .052 Uiso calc R 1 . . H
  C5  -.2319(4)  .2123(2)  .6696(3)  .0461(7) Uani d . 1 . . C
  H5A  -.2195  .2252  .7580  .069 Uiso calc R 1 . . H
  H5B  -.3321  .1700  .6385  .069 Uiso calc R 1 . . H
  H5C  -.2570  .2683  .6214  .069 Uiso calc R 1 . . H
  C6  -.0820(5)  .1523(3)  .5184(3)  .0565(8) Uani d . 1 . . C
  H6A  .0297  .1257  .5070  .085 Uiso calc R 1 . . H
  H6B  -.1083  .2085  .4708  .085 Uiso calc R 1 . . H
  H6C  -.1830  .1102  .4884  .085 Uiso calc R 1 . . H
  C7  .3592(5)  .1307(3)  .9364(3)  .0649(10) Uani d . 1 . . C
  H7A  .2829  .1772  .9589  .097 Uiso calc R 1 . . H
  H7B  .4831  .1536  .9500  .097 Uiso calc R 1 . . H
  H7C  .3608  .0774  .9887  .097 Uiso calc R 1 . . H
  C8  .4017(5)  .0342(3)  .7662(4)  .0641(10) Uani d . 1 . . C
  H8A  .3529  .0177  .6781  .096 Uiso calc R 1 . . H
  H8B  .4037  -.0190  .8187  .096 Uiso calc R 1 . . H
  H8C  .5254  .0574  .7798  .096 Uiso calc R 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
  Cu1  .03512(18)  .02876(17)  .03108(18)  -.00039(13)  .01084(12)  .00284(12)
  O1  .0592(13)  .0313(10)  .0426(11)  .0108(8)  .0269(9)  .0056(8)
  C1  .0405(14)  .0253(13)  .0383(14)  .0000(10)  .0134(11)  .0022(10)
  O2  .0631(13)  .0294(10)  .0425(11)  .0084(9)  .0233(9)  .0074(8)
  N1  .0362(11)  .0357(11)  .0325(11)  -.0001(9)  .0096(9)  .0044(9)
  N2  .0337(12)  .0414(13)  .0444(13)  .0014(10)  .0098(10)  .0085(10)
  N3  .0497(16)  .0456(16)  .072(2)  -.0114(13)  .0065(14)  -.0049(14)
  C2  .0430(16)  .0385(16)  .0496(17)  .0046(13)  .0078(13)  .0008(13)
  O3  .079(2)  .0691(19)  .124(3)  -.0270(16)  -.0129(18)  -.0185(18)
  C3  .0399(16)  .0479(18)  .0601(19)  -.0059(13)  .0189(14)  .0139(14)
  C4  .0456(16)  .0304(14)  .0537(17)  -.0019(12)  .0143(13)  .0083(12)
  C5  .0376(15)  .0477(17)  .0507(17)  .0088(13)  .0078(13)  .0084(14)
  C6  .070(2)  .065(2)  .0338(15)  .0010(17)  .0125(15)  .0078(14)
  C7  .058(2)  .075(2)  .0505(19)  -.0179(18)  -.0045(16)  .0048(18)
  C8  .0485(19)  .062(2)  .089(3)  .0177(16)  .0297(19)  .0132(19)
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
  Cu1 N3 . 1.933(3) yes
  Cu1 O1 . 1.9946(19) yes
  Cu1 N1 . 2.030(2) yes
  Cu1 N2 . 2.062(2) yes
  Cu1 O2 . 2.2330(19) yes
  O1 C1 3_557 1.261(3) yes
  C1 O2 . 1.247(3) yes
  C1 O1 3_557 1.261(3) yes
  C1 C1 3_557 1.540(5) yes
  N1 C5 . 1.476(4) no
  N1 C6 . 1.480(4) no
  N1 C4 . 1.484(3) no
  N2 C8 . 1.479(4) no
  N2 C7 . 1.482(4) no
  N2 C3 . 1.486(4) no
  N3 C2 . 1.122(4) no
  C2 O3 . 1.191(4) no
  C3 C4 . 1.505(4) no
  C3 H3A .  .9700 no
  C3 H3B .  .9700 no
  C4 H4A .  .9700 no
  C4 H4B .  .9700 no
  C5 H5A .  .9600 no
  C5 H5B .  .9600 no
  C5 H5C .  .9600 no
  C6 H6A .  .9600 no
  C6 H6B .  .9600 no
  C6 H6C .  .9600 no
  C7 H7A .  .9600 no
  C7 H7B .  .9600 no
  C7 H7C .  .9600 no
  C8 H8A .  .9600 no
  C8 H8B .  .9600 no
  C8 H8C .  .9600 no