#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$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
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume    	C52
_journal_page_first    	2633
_journal_page_last    	2636
_publ_section_title    	
;
Maltol Hydrochloride
;
_chemical_formula_moiety    	'C6 H7 O3 1+, Cl 1-'
_chemical_formula_sum    	'C6 H7 Cl O3'
_chemical_formula_analytical    	'C6 H6 O3 (HCl)'
_chemical_formula_weight    	162.57
_symmetry_cell_setting    	Orthorhombic
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'
_symmetry_space_group_name_H-M    	'P n m a'
_cell_length_a    	9.676(2)
_cell_length_b    	6.579(2)
_cell_length_c    	11.215(2)
_cell_angle_alpha    	90.00
_cell_angle_beta    	90.00
_cell_angle_gamma    	90.00
_cell_volume    	713.9(3)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.512
_cell_measurement_temperature    	213(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)