#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/24/2202437.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_2202437
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m710
_journal_page_last  m712
_publ_section_title
;
The compound described as tetra-\m-nitroaminato-bis[aquacopper(II)]
is tetra-\m-acetato-bis[aquacopper(II)]
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Ferguson, George'
  'Glidewell, Christopher'
_chemical_formula_moiety  'C8 H16 Cu2 O10'
_chemical_formula_sum  'C8 H16 Cu2 O10'
_chemical_formula_iupac  '[Cu2 (C2 H3 O2)4 (H2 O1)2]'
_chemical_formula_weight  399.31
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  13.1677(18)
_cell_length_b  8.5716(12)
_cell_length_c  13.8499(19)
_cell_angle_alpha  90.00
_cell_angle_beta  117.024(2)
_cell_angle_gamma  90.00
_cell_volume  1392.5(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.905
_diffrn_ambient_temperature  293
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 0.54996(3) 0.58405(5) 0.45509(3) 0.01663(14) Uani d . 1 . . Cu
  O1 0.5952(2) 0.3795(3) 0.4257(2) 0.0291(6) Uani d . 1 . . O
  O2 0.5077(2) 0.2356(3) 0.5000(2) 0.0298(6) Uani d . 1 . . O
  O3 0.6834(2) 0.5889(3) 0.6002(2) 0.0256(5) Uani d . 1 . . O
  O4 0.6004(2) 0.4400(3) 0.6757(2) 0.0255(6) Uani d . 1 . . O
  O5 0.6245(3) 0.7081(4) 0.3672(2) 0.0336(7) Uani d D 1 . . O
  H50 0.677(3) 0.774(4) 0.385(4) 0.043(10) Uiso d D 1 . . H
  H51 0.616(4) 0.664(6) 0.310(2) 0.043(10) Uiso d D 1 . . H
  C1 0.5670(3) 0.2526(5) 0.4492(3) 0.0245(8) Uani d . 1 . . C
  C2 0.6035(4) 0.1045(5) 0.4153(4) 0.0376(10) Uani d . 1 . . C
  H2A 0.6085 0.0218 0.4641 0.056 Uiso calc PR 0.50 . . H
  H2B 0.6766 0.1199 0.4173 0.056 Uiso calc PR 0.50 . . H
  H2C 0.5485 0.0774 0.3430 0.056 Uiso calc PR 0.50 . . H
  H2D 0.6139 0.1242 0.3522 0.056 Uiso calc PR 0.50 . . H
  H2E 0.5458 0.0262 0.3990 0.056 Uiso calc PR 0.50 . . H
  H2F 0.6739 0.0686 0.4733 0.056 Uiso calc PR 0.50 . . H
  C3 0.6825(3) 0.5210(5) 0.6804(3) 0.0210(7) Uani d . 1 . . C
  C4 0.7834(4) 0.5372(6) 0.7880(3) 0.0400(11) Uani d . 1 . . C
  H4A 0.7662 0.4942 0.8429 0.060 Uiso calc PR 0.50 . . H
  H4B 0.8025 0.6455 0.8029 0.060 Uiso calc PR 0.50 . . H
  H4C 0.8468 0.4821 0.7878 0.060 Uiso calc PR 0.50 . . H
  H4D 0.8441 0.5870 0.7795 0.060 Uiso calc PR 0.50 . . H
  H4E 0.8078 0.4357 0.8195 0.060 Uiso calc PR 0.50 . . H
  H4F 0.7635 0.5991 0.8347 0.060 Uiso calc PR 0.50 . . 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 0.0130(2) 0.0199(2) 0.0166(2) -0.00141(18) 0.00638(15) -0.00039(18)
  O1 0.0277(14) 0.0263(15) 0.0377(16) 0.0006(11) 0.0187(13) -0.0064(12)
  O2 0.0318(14) 0.0210(15) 0.0402(15) 0.0032(11) 0.0194(13) -0.0048(12)
  O3 0.0186(11) 0.0346(14) 0.0218(12) -0.0030(11) 0.0077(10) -0.0020(12)
  O4 0.0174(12) 0.0327(16) 0.0212(12) -0.0056(10) 0.0042(10) 0.0032(11)
  O5 0.0397(16) 0.0417(18) 0.0286(15) -0.0206(14) 0.0235(14) -0.0112(13)
  C1 0.0147(15) 0.030(2) 0.0262(18) 0.0024(14) 0.0068(14) -0.0051(16)
  C2 0.038(2) 0.030(2) 0.044(2) 0.0084(18) 0.018(2) -0.0140(19)
  C3 0.0153(15) 0.0252(17) 0.0187(16) 0.0019(13) 0.0044(14) -0.0016(14)
  C4 0.0252(19) 0.058(3) 0.024(2) -0.0124(19) -0.0002(17) 0.0020(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 O2 5_666 1.945(3) ?
  Cu1 O1 . 1.953(3) ?
  Cu1 O3 . 1.979(3) ?
  Cu1 O4 5_666 1.996(2) ?
  Cu1 O5 . 2.159(3) ?
  Cu1 Cu1 5_666 2.6157(8) ?
  C1 C2 . 1.506(5) y
  O1 C1 . 1.239(5) y
  O2 C1 . 1.275(5) y
  C3 C4 . 1.486(5) y
  O3 C3 . 1.260(4) y
  O4 C3 . 1.261(4) y
  O5 H50 . 0.84(4) ?
  O5 H51 . 0.84(4) ?
  C2 H2A . 0.96 ?
  C2 H2B . 0.96 ?
  C2 H2C . 0.96 ?
  C2 H2D . 0.96 ?
  C2 H2E . 0.96 ?
  C2 H2F . 0.96 ?
  C4 H4A . 0.96 ?
  C4 H4B . 0.96 ?
  C4 H4C . 0.96 ?
  C4 H4D . 0.96 ?
  C4 H4E . 0.96 ?
  C4 H4F . 0.96 ?
_cod_database_code 2202437