#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/79/9007967.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9007967
loop_
_publ_author_name
'Gobbels, D.'
'Wickleder, M. S.'
_publ_section_title
;
 Redetermination of mercury(II) hydroxide chlorate(V)
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i40
_journal_page_last               i41
_journal_paper_doi               10.1107/S1600536804002648
_journal_volume                  60
_journal_year                    2004
_chemical_formula_structural     Hg(ClO3)(OH)
_chemical_formula_sum            'Cl H Hg O4'
_space_group_IT_number           57
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.6375
_cell_length_b                   11.4064
_cell_length_c                   7.1965
_cell_formula_units_Z            4
_cell_volume                     380.675
_exptl_crystal_density_diffrn    5.253
_cod_original_formula_sum        'Hg Cl O4 H'
_cod_database_code               9007967
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,1/2+y,z
x,1/2-y,-z
x,y,1/2-z
-x,-y,1/2+z
-x,-y,-z
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
Hg 0.01271 0.01731 0.00967 0.00000 0.00000 -0.00004
Cl1 0.01100 0.01510 0.01460 -0.00240 0.00000 0.00000
O11 0.01430 0.02000 0.02700 0.00500 0.00000 0.00000
O12 0.01630 0.02940 0.02240 0.00290 0.00110 -0.00960
O1 0.01800 0.01400 0.00840 -0.00370 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Hg 0.56532 0.25000 0.00000 0.01323
Cl1 0.99680 0.43891 0.25000 0.01360
O11 0.67400 0.44610 0.25000 0.02040
O12 0.06920 0.36820 0.08310 0.02270
O1 0.57360 0.16380 0.25000 0.01350
H 0.46400 0.09700 0.25000 0.01000
_cod_duplicate_entry 2203316
