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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/64/2106483.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_2106483
loop_
_publ_author_name
'Berglund, B.'
'Tellgren, R.'
'Thomas, J.O.'
_publ_section_title
;
 Hydrogen bond studies. CXVI. A neutron diffraction study of the structure
 of sodium perchlorate monohydrate, Na Cl O4 * H2 O, at 298 K
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              2444
_journal_page_last               2449
_journal_volume                  32
_journal_year                    1976
_chemical_formula_sum            'Cl H2 Na O5'
_chemical_name_systematic        'Na (Cl O4) (H2 O)'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.666
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.5422
_cell_length_b                   5.5399
_cell_length_c                   11.0455
_cell_volume                     889.846
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Berglund_ACBCAR_1976_1289.cif
_cod_data_source_block           H2Cl1Na1O5
_cod_original_cell_volume        889.8461
_cod_original_formula_sum        'H2 Cl1 Na1 O5'
_cod_database_code               2106483
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,-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
O5 O-2 0.37459 0.02583 0.0502 1 0.0
O3 O-2 0.06632 0.17933 0.15051 1 0.0
O4 O-2 0.07566 -0.24353 0.15702 1 0.0
O1 O-2 0.16736 -0.01651 0.33135 1 0.0
H1 H+1 0.39217 0.0327 -0.01963 1 0.0
H2 H+1 0.35617 0.18245 0.06118 1 0.0
Na1 Na+1 0.25 0.25 0.5 1 0.0
Cl1 Cl+7 0.12545 -0.02268 0.19349 1 0.0
O2 O-2 0.19395 -0.01156 0.13581 1 0.0
Na2 Na+1 0 0.46481 0.25 1 0.0
