#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202292.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_2202292
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  i105
_journal_page_last  i106
_publ_section_title
;
Hydronium pentaaquacopper(II) triperchlorate
;
loop_
_publ_author_name
  'Bramsen, Fabienne'
  'Bond, Andrew D.'
  'McKenzie, Christine J.'
_chemical_formula_moiety  'H10 Cu O5 2+, H3 O 1+, 3Cl O4 1-'
_chemical_formula_sum  'H13 Cl3 Cu O18'
_chemical_formula_structural  'Cu (H2 O)5 (H3 O) (Cl O4)3'
_chemical_formula_iupac  '(H3 O) [Cu (H2 O)5] (Cl O4)3'
_chemical_formula_weight  470.99
_symmetry_cell_setting  trigonal
_symmetry_space_group_name_H-M  'P 32 2 1'
_symmetry_space_group_name_Hall  'P 32 2"'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x-y, z+2/3'
  '-x+y, -x, z+1/3'
  'y, x, -z'
  'x-y, -y, -z+1/3'
  '-x, -x+y, -z+2/3'
_cell_length_a  10.1659(7)
_cell_length_b  10.1659(7)
_cell_length_c  13.1601(9)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  120.00
_cell_volume  1177.83(14)
_cell_formula_units_Z  3
_cell_measurement_temperature  180(2)
_exptl_crystal_density_diffrn  1.992
_diffrn_ambient_temperature  180(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 0.70337(9) 0.0000 0.1667 0.0232(2) Uani d S 1 . . Cu
  Cl1 0.17902(18) 0.54783(16) 0.14489(10) 0.0294(3) Uani d . 1 . . Cl
  Cl2 0.0840(2) 0.0000 0.1667 0.0328(5) Uani d S 1 . . Cl
  O1 0.8015(6) 0.1870(6) 0.0803(4) 0.0546(13) Uani d D 1 . . O
  H1A 0.751(6) 0.185(9) 0.025(3) 0.066 Uiso d D 1 . . H
  H1B 0.9000(17) 0.238(8) 0.067(4) 0.066 Uiso d D 1 . . H
  O2 0.7775(13) 0.1245(8) 0.2906(5) 0.139(4) Uani d D 1 . . O
  H2A 0.848(12) 0.220(5) 0.281(9) 0.166 Uiso d D 1 . . H
  H2B 0.740(14) 0.112(13) 0.353(4) 0.166 Uiso d D 1 . . H
  O3 0.4752(7) 0.0000 0.1667 0.104(4) Uani d SD 1 . . O
  H3A 0.467(2) 0.0813(17) 0.173(9) 0.125 Uiso d D 1 . . H
  O4 0.0663(5) 0.4543(5) 0.2197(3) 0.0448(12) Uani d . 1 . . O
  O5 0.1916(8) 0.6937(6) 0.1465(4) 0.0688(19) Uani d . 1 . . O
  O6 0.1263(8) 0.4798(7) 0.0462(4) 0.0722(17) Uani d . 1 . . O
  O7 0.3184(6) 0.5568(8) 0.1644(5) 0.0780(19) Uani d . 1 . . O
  O8 0.0735(12) 0.1327(11) 0.1774(5) 0.118(3) Uani d . 1 . . O
  O9 0.1730(6) 0.0179(5) 0.0797(3) 0.0469(12) Uani d . 1 . . O
  O100 0.3280(5) 0.3280(5) 0.0000 0.0440(16) Uani d S 1 . . O
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 0.0238(3) 0.0229(5) 0.0227(4) 0.0114(3) -0.0036(2) -0.0071(4)
  Cl1 0.0287(8) 0.0273(7) 0.0307(6) 0.0129(6) 0.0003(6) -0.0033(5)
  Cl2 0.0326(8) 0.0484(13) 0.0227(10) 0.0242(7) 0.0016(4) 0.0032(9)
  O1 0.047(3) 0.055(3) 0.050(3) 0.016(3) 0.000(2) -0.001(2)
  O2 0.220(11) 0.055(4) 0.052(4) 0.002(5) -0.001(5) -0.021(3)
  O3 0.036(3) 0.083(6) 0.208(12) 0.042(3) 0.051(4) 0.101(8)
  O4 0.047(3) 0.044(3) 0.045(3) 0.024(2) 0.010(2) 0.008(2)
  O5 0.114(5) 0.040(3) 0.062(3) 0.047(3) 0.018(3) 0.005(3)
  O6 0.084(4) 0.079(4) 0.037(2) 0.028(3) 0.004(3) -0.018(3)
  O7 0.032(3) 0.092(5) 0.113(5) 0.032(4) -0.004(3) -0.005(4)
  O8 0.239(10) 0.180(8) 0.056(3) 0.196(8) 0.022(5) 0.016(5)
  O9 0.064(3) 0.039(2) 0.036(2) 0.024(2) 0.017(2) 0.0052(19)
  O100 0.042(3) 0.042(3) 0.043(3) 0.018(3) -0.0010(13) 0.0010(13)
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 . 1.969(6) yes
  Cu1 O2 5 1.969(6) yes
  Cu1 O1 5 2.001(5) yes
  Cu1 O1 . 2.001(5) yes
  Cu1 O3 . 2.320(7) yes
  Cu1 O8 1_655 3.305(10) yes
  Cu1 O8 5_655 3.305(10) yes
  Cl1 O7 . 1.398(5) no
  Cl1 O5 . 1.423(5) no
  Cl1 O6 . 1.443(5) no
  Cl1 O4 . 1.449(5) no
  Cl2 O8 5 1.412(6) no
  Cl2 O8 . 1.412(6) no
  Cl2 O9 5 1.413(4) no
  Cl2 O9 . 1.413(4) no
  O1 H1A . 0.890(10)
  no
  O1 H1B . 0.890(10)
  no
  O2 H2A . 0.880(10)
  no
  O2 H2B . 0.880(10)
  no
  O3 H3A . 0.870(10)
  no