#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013452.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_2013452
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  i92
_journal_page_last  i94
_publ_section_title
;
Redetermination of hydronium perchlorate at 193 and 293 K
;
loop_
_publ_author_name
  'Azhar A. Rahman'
  'Anwar Usman'
  'Suchada Chantrapromma'
  'Hoong-Kun Fun'
_chemical_formula_moiety  'H3 O 1+, Cl O4 1-'
_chemical_formula_sum            'Cl H3 O5'
_[local]_cod_chemical_formula_sum_orig 'H3 Cl O5'
_chemical_formula_iupac  'H3 O 1+, Cl O4 1-'
_chemical_formula_weight  118.47
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  'x+1/2, -y+1/2, -z+1/2'
  '-x, y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  '-x-1/2, y-1/2, z-1/2'
  'x, -y-1/2, z'
_cell_length_a  9.2343(15)
_cell_length_b  5.8178(9)
_cell_length_c  7.4606(12)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  400.81(11)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.963
_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
  Cl1 0.43197(9) 0.2500 0.19179(11) 0.0262(3) Uani d S 1 . . Cl
  O1 0.3147(4) 0.2500 0.0651(4) 0.0456(8) Uani d S 1 . . O
  O2 0.5686(4) 0.2500 0.1019(5) 0.0575(11) Uani d S 1 . . O
  O3 0.4202(2) 0.0486(4) 0.3035(3) 0.0400(6) Uani d . 1 . . O
  O1W 0.3192(4) 0.2500 0.6655(4) 0.0440(8) 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
  Cl1 0.0245(5) 0.0289(5) 0.0252(5) 0.000 0.0016(3) 0.000
  O1 0.0487(19) 0.053(2) 0.0352(16) 0.000 -0.0180(15) 0.000
  O2 0.0367(18) 0.072(3) 0.063(2) 0.000 0.0243(16) 0.000
  O3 0.0456(12) 0.0324(12) 0.0420(11) 0.0006(9) -0.0033(9) 0.0097(9)
  O1W 0.0381(17) 0.0493(19) 0.0447(17) 0.000 0.0018(14) 0.000
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
  Cl1 O2 . 1.429(3) y
  Cl1 O1 . 1.437(3) y
  Cl1 O3 8_565 1.442(2) no
  Cl1 O3 . 1.442(2) y
_cod_database_code 2013452