#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012399.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_2012399
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1398
_journal_page_last  1399
_publ_section_title
;
A linear cyclic tetranuclear complex:
tetrakis[\m-6-amino-3-methyl-4-azahex-3-en-2-one oximato(1-)-\k^4^N,N',N'':O]-
tetracopper(II) tetraperchlorate 0.6-hydrate
;
loop_
_publ_author_name
  'Tian-Huey Lu'
  'Yung-Jan Lin'
  'Hung Luh'
  'Fen-Ling Liao'
  'Chung-Sun Chung'
_chemical_formula_moiety  'C24 H48 Cu4 N12 O4 4+, 4Cl O4 -, 0.6H2 O'
_chemical_formula_sum  'C24 H50 Cl4 Cu4 N12 O20.6'
_chemical_formula_iupac  '[Cu4 (C6 H12 N8 O)4] (Cl O4)4, 0.6H2 O'
_chemical_formula_weight  1232.32
_symmetry_cell_setting  Tetragonal
_symmetry_space_group_name_H-M  'P 42/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x+1/2, z+1/2'
  '-x+1/2, -y+1/2, z'
  'y+1/2, -x, z+1/2'
  '-x, -y, -z'
  'y, -x-1/2, -z-1/2'
  'x-1/2, y-1/2, -z'
  '-y-1/2, x, -z-1/2'
_cell_length_a  12.440(3)
_cell_length_b  12.440
_cell_length_c  14.851(7)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2298.2(12)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.790
_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
  Cu  .57965(4)  .75901(4)  .19143(3)  .0455(2) Uani d . 1 . . Cu
  Cl  .36504(11)  -.05427(12)  .27656(10)  .0689(4) Uani d . 1 . . Cl
  O1  .6149(3)  .7823(2)  .31724(18)  .0464(7) Uani d . 1 . . O
  O2  .4544(3)  -.0699(4)  .2175(3)  .0825(12) Uani d . 1 . . O
  O3  .3256(6)  -.1522(5)  .3059(5)  .174(3) Uani d . 1 . . O
  O4  .2841(4)  .0031(6)  .2328(4)  .149(2) Uani d . 1 . . O
  O5  .3975(5)  .0029(6)  .3523(4)  .139(2) Uani d . 1 . . O
  OW  .7500  .7500  .6558(15)  .221(14) Uani d SP  .30(3) . . O
  N1  .4520(3)  .6624(3)  .2065(3)  .0566(10) Uani d . 1 . . N
  H1A  .4722  .5996  .2314  .068 Uiso calc R 1 . . H
  H1B  .4031  .6936  .2428  .068 Uiso calc R 1 . . H
  N2  .5295(3)  .7720(3)  .0683(3)  .0552(10) Uani d . 1 . . N
  N3  .6919(3)  .8554(3)  .1407(2)  .0423(8) Uani d . 1 . . N
  C1  .4056(6)  .6438(6)  .1174(4)  .103(3) Uani d . 1 . . C
  H2A  .4331  .5760  .0947  .123 Uiso calc R 1 . . H
  H2B  .3284  .6361  .1241  .123 Uiso calc R 1 . . H
  C2  .4252(5)  .7224(6)  .0538(4)  .087(2) Uani d . 1 . . C
  H3A  .3696  .7769  .0572  .104 Uiso calc R 1 . . H
  H3B  .4230  .6909  -.0059  .104 Uiso calc R 1 . . H
  C3  .5803(4)  .8361(4)  .0179(3)  .0574(12) Uani d . 1 . . C
  C4  .5456(6)  .8705(6)  -.0739(4)  .103(3) Uani d . 1 . . C
  H4A  .4747  .8435  -.0857  .123 Uiso calc R 1 . . H
  H4B  .5947  .8426  -.1179  .123 Uiso calc R 1 . . H
  H4C  .5449  .9476  -.0770  .123 Uiso calc R 1 . . H
  C5  .7629(5)  .9393(5)  .0051(4)  .0780(18) Uani d . 1 . . C
  H5A  .7460 1.0145  .0068  .094 Uiso calc R 1 . . H
  H5B  .7630  .9149  -.0563  .094 Uiso calc R 1 . . H
  H5C  .8327  .9278  .0310  .094 Uiso calc R 1 . . H
  C6  .6812(4)  .8782(4)  .0573(3)  .0487(11) Uani d . 1 . . C
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
  Cu  .0509(3)  .0544(4)  .0312(3)  -.0061(2)  -.0043(2)  .0055(2)
  Cl  .0638(8)  .0758(9)  .0669(8)  .0017(7)  .0049(7)  -.0011(7)
  O1  .0584(18)  .0494(17)  .0315(14)  .0025(13)  -.0040(13)  .0049(12)
  O2  .081(3)  .090(3)  .076(3)  .015(2)  .023(2)  .014(2)
  O3  .171(7)  .103(4)  .249(9)  -.026(4)  .125(6)  -.014(5)
  O4  .092(4)  .259(8)  .094(4)  .063(5)  -.003(3)  .014(5)
  O5  .119(4)  .217(7)  .081(3)  -.030(5)  .003(3)  -.062(4)
  OW  .25(3)  .18(2)  .23(2)  -.080(17)  .000  .000
  N1  .063(2)  .058(2)  .049(2)  -.0108(19)  -.0078(18)  .0078(18)
  N2  .060(2)  .067(3)  .039(2)  -.011(2)  -.0141(17)  .0044(18)
  N3  .050(2)  .0439(18)  .0328(17)  -.0005(15)  -.0055(15)  .0037(14)
  C1  .103(5)  .139(6)  .066(4)  -.059(5)  -.027(4)  .013(4)
  C2  .075(4)  .128(6)  .058(3)  -.041(4)  -.021(3)  .017(4)
  C3  .077(3)  .060(3)  .035(2)  -.007(2)  -.012(2)  .005(2)
  C4  .123(6)  .139(6)  .046(3)  -.038(5)  -.034(4)  .032(4)
  C5  .096(4)  .097(4)  .041(3)  -.031(3)  -.003(3)  .019(3)
  C6  .063(3)  .052(3)  .032(2)  -.005(2)  -.0030(19)  .0029(17)
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
  Cu N2 . 1.939(4) y
  Cu O1 . 1.941(3) y
  Cu N3 . 1.989(3) y
  Cu N1 . 2.004(4) y
  Cl O3 . 1.383(6) ?
  Cl O5 . 1.391(5) ?
  Cl O4 . 1.395(6) ?
  Cl O2 . 1.429(4) ?
  O1 N3 8_756 1.339(4) ?
  N1 C1 . 1.462(7) ?
  N1 H1A .  .9000 ?
  N1 H1B .  .9000 ?
  N2 C3 . 1.264(6) ?
  N2 C2 . 1.452(6) ?
  N3 C6 . 1.278(5) ?
  N3 O1 6_576 1.339(4) ?
  C1 C2 . 1.382(8) ?
  C1 H2A .  .9700 ?
  C1 H2B .  .9700 ?
  C2 H3A .  .9700 ?
  C2 H3B .  .9700 ?
  C3 C6 . 1.480(6) ?
  C3 C4 . 1.492(6) ?
  C4 H4A .  .9600 ?
  C4 H4B .  .9600 ?
  C4 H4C .  .9600 ?
  C5 C6 . 1.487(7) ?
  C5 H5A .  .9600 ?
  C5 H5B .  .9600 ?
  C5 H5C .  .9600 ?