#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005503.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_2005503
_publ_section_title
;
Maltol Hydrochloride
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              2633
_journal_page_last               2636
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'C6 H6 O3 (HCl)'
_chemical_formula_moiety         'C6 H7 O3 1+, Cl 1-'
_chemical_formula_sum            'C6 H7 Cl O3'
_chemical_formula_weight         162.57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.676(2)
_cell_length_b                   6.579(2)
_cell_length_c                   11.215(2)
_cell_measurement_temperature    213(2)
_cell_volume                     713.9(3)
_exptl_crystal_density_diffrn    1.512
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2005503
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, z+1/2'
'x, -y+1/2, z'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, -z-1/2'
'-x, y-1/2, -z'
'x-1/2, y, -z-1/2'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cl 1 0.30918(6) 0.2500 0.89711(5) 0.0468(2)
O1 1 0.1979(2) 0.2500 0.38281(14) 0.0443(4)
O3 1 0.5588(2) 0.2500 0.44224(15) 0.0510(5)
O4 1 0.4517(2) 0.2500 0.66952(15) 0.0488(5)
C1 1 0.3808(3) 0.2500 0.2420(2) 0.0490(7)
C2 1 0.3350(2) 0.2500 0.3679(2) 0.0388(5)
C3 1 0.4220(2) 0.2500 0.4640(2) 0.0383(5)
C4 1 0.3656(2) 0.2500 0.5797(2) 0.0380(5)
C5 1 0.2211(2) 0.2500 0.5911(2) 0.0424(6)
C6 1 0.1435(3) 0.2500 0.4916(2) 0.0484(7)
H5 1 0.181(2) 0.2500 0.669(2) 0.040(7)
H6 1 0.051(3) 0.2500 0.495(3) 0.062(9)
H1A 1 0.437(2) 0.359(3) 0.227(2) 0.102(9)
H1B 1 0.308(3) 0.2500 0.199(3) 0.063(9)
H3 1 0.610(4) 0.2500 0.504(3) 0.088(11)
H4 1 0.411(3) 0.2500 0.739(3) 0.084(11)