#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013298.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_2013298
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  m130
_journal_page_last  m131
_publ_section_title
;
[Cu{C~2~(COO)~2~}(H~2~O)~3~].H~2~O, the first copper salt of
acetylenedicarboxylic acid
;
_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
  'Billetter, Heinrich'
  'Hohn, Frauke'
  'Pantenburg, Ingo'
  'Ruschewitz, Uwe'
_chemical_name_common
;
 copper acetylenedicarboxylate tetrahydrate
;
_chemical_formula_moiety  'C4 H6 Cu O7, H2O'
_chemical_formula_sum  'C4 H8 Cu O8'
_chemical_formula_iupac  '[Cu (C4 O4) (H2 O)3], H2 O'
_chemical_formula_weight  247.64
_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  6.5261(8)
_cell_length_b  7.0683(9)
_cell_length_c  18.417(2)
_cell_angle_alpha  90
_cell_angle_beta  90.418(10)
_cell_angle_gamma  90
_cell_volume  849.54(18)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.936
_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 0.35202(3) 0.25934(4) 0.158370(10)
  0.01935(9) Uani d . 1 . . Cu
  C1 0.1754(3) 0.2286(3) 0.29617(10) 0.0223(4) Uani d . 1 . . C
  O11 0.3372(2) 0.2823(2) 0.26402(8) 0.0261(3) Uani d . 1 . . O
  O12 0.0193(3) 0.1676(3) 0.26643(9) 0.0329(4) Uani d . 1 . . O
  C2 0.1808(3) 0.2440(4) 0.37589(11) 0.0277(4) Uani d . 1 . . C
  C3 0.1831(3) 0.2530(4) 0.44047(11) 0.0279(4) Uani d . 1 . . C
  C4 0.1792(3) 0.2608(4) 0.52017(10) 0.0251(4) Uani d . 1 . . C
  O41 0.3527(2) 0.2503(3) 0.55160(7) 0.0260(3) Uani d . 1 . . O
  O42 0.0133(3) 0.2767(4) 0.55115(9) 0.0482(6) Uani d . 1 . . O
  O5 0.3597(3) -0.0174(2) 0.16304(11) 0.0293(4) Uani d . 1 . . O
  H51 0.451(6) -0.062(5) 0.184(2) 0.046(10) Uiso d . 1 . . H
  H52 0.343(5) -0.065(4) 0.128(2) 0.034(9) Uiso d . 1 . . H
  O6 0.7021(3) 0.2893(3) 0.16405(12) 0.0412(5) Uani d . 1 . . O
  H61 0.771(7) 0.260(6) 0.134(3) 0.075(14) Uiso d . 1 . . H
  H62 0.771(9) 0.265(7) 0.205(3) 0.104(18) Uiso d . 1 . . H
  O7 0.2909(3) 0.5277(3) 0.15423(11) 0.0337(4) Uani d . 1 . . O
  H71 0.194(6) 0.558(6) 0.177(2) 0.065(12) Uiso d . 1 . . H
  H72 0.293(6) 0.578(5) 0.117(2) 0.047(10) Uiso d . 1 . . H
  O8 0.3159(3) 0.7661(3) 0.04038(9) 0.0316(4) Uani d . 1 . . O
  H81 0.207(7) 0.767(6) 0.014(2) 0.071(13) Uiso d . 1 . . H
  H83 0.389(6) 0.763(5) 0.018(2) 0.046(10) 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 0.02060(10)
  0.02620(10)
  0.01130(10)
  0.00140(10)
  0.00080(10)
  -0.00030(10)
  C1 0.0258(9) 0.0281(10) 0.0130(7) -0.0012(8) 0.0013(7) 0.0001(7)
  O11 0.0292(7) 0.0373(9) 0.0119(6) -0.0071(6) 0.0023(5) -0.0021(6)
  O12 0.0279(8) 0.0515(10) 0.0193(8) -0.0074(7) -0.0019(6) -0.0030(7)
  C2 0.0249(9) 0.0419(11) 0.0162(8) -0.0056(10) 0.0019(7) -0.0010(10)
  C3 0.0220(8) 0.0463(11) 0.0154(8) 0.0001(10) 0.0005(7) -0.0004(10)
  C4 0.0243(8) 0.0391(11) 0.0118(7) -0.0018(9) 0.0013(6) 0.0010(9)
  O41 0.0231(6) 0.0427(8) 0.0122(6) -0.0029(7) 0.0007(5) 0.0008(7)
  O42 0.0248(8) 0.1011(18) 0.0186(7) 0.0044(10) 0.0046(6) -0.0010(10)
  O5 0.0374(10) 0.0277(7) 0.0226(9) 0.0052(7) -0.0060(7) -0.0018(7)
  O6 0.0226(8) 0.0723(15) 0.0287(9) 0.0014(8) -0.0003(7) 0.0035(9)
  O7 0.0450(11) 0.0305(8) 0.0258(9) 0.0101(7) 0.0101(8) 0.0049(7)
  O8 0.0229(7) 0.0503(10) 0.0216(7) 0.0001(9) 0.0032(6) -0.0004(8)
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 O7 . 1.9396(18) yes
  Cu1 O11 . 1.9555(15) yes
  Cu1 O5 . 1.9588(17) yes
  Cu1 O41 4_565 1.9677(14) yes
  Cu1 O6 . 2.2961(19) yes
  C1 O12 . 1.231(3) yes
  C1 O11 . 1.273(2) yes
  C1 C2 . 1.472(3) yes
  C2 C3 . 1.191(3) yes
  C3 C4 . 1.469(3) yes
  C4 O42 . 1.233(2) yes
  C4 O41 . 1.270(3) yes
  O5 H51 . 0.78(4) no
  O5 H52 . 0.73(4) no
  O6 H61 . 0.75(5) no
  O6 H62 . 0.89(6) no
  O7 H71 . 0.79(4) no
  O7 H72 . 0.77(4) no
  O8 H81 . 0.85(5) no
  O8 H83 . 0.63(4) no
_cod_database_code 2013298