#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202453.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_2202453
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m1086
_journal_page_last  m1088
_publ_section_title
;
Bis{N'-[(E)-amino(imino)methyl]morpholinocarboximidamido}copper(II)
;
_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
  'Lu, Liping'
  'Zhu, Miaoli'
_chemical_name_common  '[Bis(morpholinebiguanido)copper(II)]'
_chemical_formula_moiety  'C12 H24 Cu N10 O2'
_chemical_formula_sum  'C12 H24 Cu N10 O2'
_chemical_formula_iupac  '[Cu (C6 H12 N5 O)2]'
_chemical_formula_weight  403.95
_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  9.185(2)
_cell_length_b  12.681(3)
_cell_length_c  7.7791(17)
_cell_angle_alpha  90.00
_cell_angle_beta  110.579(3)
_cell_angle_gamma  90.00
_cell_volume  848.2(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.582
_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
  Cu1 0.5000 0.0000 0.0000 0.03620(16) Uani d S 1 . . Cu
  N1 0.5966(2) -0.13334(13) 0.0812(2) 0.0445(4) Uani d . 1 . . N
  N4 0.5623(2) 0.04069(18) 0.2567(2) 0.0496(5) Uani d . 1 . . N
  N3 0.71007(19) -0.10693(12) 0.4040(2) 0.0391(4) Uani d . 1 . . N
  C1 0.6759(2) -0.16354(15) 0.2495(3) 0.0368(4) Uani d . 1 . . C
  O1 0.9448(2) 0.17340(14) 0.8413(2) 0.0674(5) Uani d . 1 . . O
  C2 0.6648(3) -0.00545(14) 0.3987(3) 0.0372(5) Uani d . 1 . . C
  N2 0.7297(3) -0.26515(15) 0.2771(3) 0.0500(5) Uani d . 1 . . N
  N5 0.7386(2) 0.04864(15) 0.5576(2) 0.0497(5) Uani d . 1 . . N
  C4 0.8296(4) 0.2210(2) 0.6889(4) 0.0690(7) Uani d . 1 . . C
  H4A 0.8743 0.2377 0.5963 0.083 Uiso calc R 1 . . H
  H4B 0.7964 0.2866 0.7279 0.083 Uiso calc R 1 . . H
  C5 0.8597(3) 0.00126(15) 0.7127(4) 0.0531(6) Uani d . 1 . . C
  H5A 0.8959 -0.0634 0.6746 0.064 Uiso calc R 1 . . H
  H5B 0.8189 -0.0157 0.8086 0.064 Uiso calc R 1 . . H
  C3 0.6908(3) 0.15111(18) 0.6061(3) 0.0580(6) Uani d . 1 . . C
  H3A 0.6380 0.1412 0.6932 0.070 Uiso calc R 1 . . H
  H3B 0.6187 0.1844 0.4971 0.070 Uiso calc R 1 . . H
  C6 0.9912(3) 0.0773(2) 0.7837(3) 0.0621(7) Uani d . 1 . . C
  H6A 1.0728 0.0456 0.8865 0.075 Uiso calc R 1 . . H
  H6B 1.0336 0.0916 0.6882 0.075 Uiso calc R 1 . . H
  H1 0.601(3) -0.1791(17) 0.001(3) 0.052(6) Uiso d . 1 . . H
  H2A 0.723(3) -0.2983(18) 0.174(3) 0.046(6) Uiso d . 1 . . H
  H2B 0.800(3) -0.2720(17) 0.360(3) 0.039(7) Uiso d . 1 . . H
  H4 0.544(3) 0.0962(19) 0.270(3) 0.044(7) 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
  Cu1 0.0385(2) 0.0375(2) 0.0280(2) 0.00189(13) 0.00592(16) -0.00119(12)
  N1 0.0569(11) 0.0387(9) 0.0335(9) 0.0064(8) 0.0104(8) -0.0052(8)
  N4 0.0641(13) 0.0408(11) 0.0341(10) 0.0144(10) 0.0051(9) -0.0044(9)
  N3 0.0428(9) 0.0389(9) 0.0320(9) 0.0012(7) 0.0086(7) 0.0004(7)
  C1 0.0367(10) 0.0374(10) 0.0368(11) 0.0000(8) 0.0134(9) 0.0021(8)
  O1 0.0726(11) 0.0763(12) 0.0487(9) -0.0258(9) 0.0155(9) -0.0199(8)
  C2 0.0374(12) 0.0411(12) 0.0315(11) -0.0039(8) 0.0103(9) -0.0017(7)
  N2 0.0646(14) 0.0398(11) 0.0413(12) 0.0073(9) 0.0130(11) 0.0033(9)
  N5 0.0537(11) 0.0468(11) 0.0359(10) 0.0021(9) 0.0000(8) -0.0076(8)
  C4 0.102(2) 0.0539(15) 0.0581(16) -0.0198(14) 0.0362(15) -0.0169(12)
  C5 0.0560(15) 0.0541(15) 0.0354(14) -0.0066(10) -0.0009(11) 0.0015(8)
  C3 0.0669(15) 0.0579(15) 0.0448(13) 0.0034(12) 0.0142(11) -0.0129(11)
  C6 0.0501(14) 0.0817(19) 0.0467(14) -0.0125(13) 0.0072(11) -0.0070(12)
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 N1 . 1.9107(17) y
  Cu1 N1 3_655 1.9107(17) ?
  Cu1 N4 3_655 1.9437(18) ?
  Cu1 N4 . 1.9437(18) y
  N1 C1 . 1.312(3) y
  N1 H1 . 0.86(2) ?
  N4 C2 . 1.311(3) y
  N4 H4 . 0.74(2) ?
  N3 C1 . 1.339(3) y
  N3 C2 . 1.348(2) y
  C1 N2 . 1.370(3) y
  O1 C6 . 1.415(3) y
  O1 C4 . 1.416(4) y
  C2 N5 . 1.367(3) y
  N2 H2A . 0.89(2) ?
  N2 H2B . 0.74(2) ?
  N5 C5 . 1.453(3) y
  N5 C3 . 1.463(3) y
  C4 C3 . 1.499(4) ?
  C4 H4A . 0.970 ?
  C4 H4B . 0.970 ?
  C5 C6 . 1.491(3) ?
  C5 H5A . 0.970 ?
  C5 H5B . 0.970 ?
  C3 H3A . 0.970 ?
  C3 H3B . 0.970 ?
  C6 H6A . 0.970 ?
  C6 H6B . 0.970 ?
_cod_database_code 2202453