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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/04/2310437.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2310437
loop_
_publ_author_name
'Lundgren, J.O.'
'Olovsson, I.'
_publ_section_title
;
 Hydrogen bond studies. XV. The crystal structure of hydrogen chloride
 dihydrate
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              966
_journal_page_last               971
_journal_volume                  23
_journal_year                    1967
_chemical_formula_sum            'Cl H5 O2'
_chemical_name_systematic        'H Cl (H2 O)2'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.58
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.991
_cell_length_b                   12.055
_cell_length_c                   6.698
_cell_volume                     316.772
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Lundgren_ACCRA9_1967_1401.cif
_cod_data_source_block           H5Cl1O2
_cod_original_cell_volume        316.7724
_cod_original_formula_sum        'H5 Cl1 O2'
_cod_database_code               2310437
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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
H2 H+1 0.38 0.16 -0.075 1 0.0
H5 H+1 0.22 0.11 0.41 1 0.0
O2 O-2 0.2949 0.0572 0.2974 1 0.0
H3 H+1 0.73 0.19 0.075 1 0.0
Cl1 Cl-1 0.0182 0.3277 0.1482 1 0.0
O1 O-2 0.5533 0.1279 0.0244 1 0.0
H1 H+1 0.43 0.093 0.16 1 0.0
H4 H+1 0.14 -0.01 0.28 1 0.0
