#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/55/2005588.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_2005588
_publ_section_title
;
Two Polymorphic Forms of 3-Hydroxy-2-methyl-4H-pyran-4-one (Maltol)
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              2917
_journal_page_last               2920
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C6 H6 O3'
_chemical_formula_moiety         'C6 H6 O3'
_chemical_formula_structural     'C5 H2 O (CH3) (OH) (O)'
_chemical_formula_sum            'C6 H6 O3'
_chemical_formula_weight         126.11
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.79(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   7.166(2)
_cell_length_b                   35.909(10)
_cell_length_c                   6.982(2)
_cell_measurement_temperature    163(2)
_cell_volume                     1690.5(8)
_exptl_crystal_density_diffrn    1.486
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               2005588
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_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O1A 1 0.0755(2) 0.60590(3) 0.9257(2) 0.0318(3)
O2A 1 0.3393(2) 0.65787(3) 0.8788(2) 0.0338(3)
O3A 1 0.4999(2) 0.54927(3) 0.9596(2) 0.0266(3)
C1A 1 0.1913(3) 0.52807(5) 0.9750(3) 0.0339(4)
C2A 1 0.3149(2) 0.55984(4) 0.9529(2) 0.0243(3)
C3A 1 0.2595(2) 0.59623(4) 0.9292(2) 0.0235(3)
C4A 1 0.3925(2) 0.62463(4) 0.9061(2) 0.0242(3)
C5A 1 0.5864(2) 0.61170(5) 0.9193(2) 0.0251(3)
C6A 1 0.6287(2) 0.57535(5) 0.9432(2) 0.0263(3)
O1B 1 0.1905(2) 0.72636(3) 0.8964(2) 0.0306(3)
O2B 1 -0.1015(2) 0.67398(3) 0.8514(2) 0.0318(3)
O3B 1 -0.2381(2) 0.78377(3) 0.8292(2) 0.0285(3)
C1B 1 0.0900(3) 0.80473(5) 0.8833(3) 0.0332(4)
C2B 1 -0.0474(2) 0.77285(4) 0.8591(2) 0.0243(3)
C3B 1 0.0009(2) 0.73626(4) 0.8666(2) 0.0232(3)
C4B 1 -0.1469(2) 0.70756(4) 0.8452(2) 0.0237(3)
C5B 1 -0.3431(2) 0.72099(5) 0.8163(3) 0.0265(3)
C6B 1 -0.3784(2) 0.75781(5) 0.8089(3) 0.0299(4)
O1C 1 0.4277(2) 0.56081(3) 0.4663(2) 0.0267(3)
O2C 1 0.7144(2) 0.50828(3) 0.4955(2) 0.0355(3)
O3C 1 0.8266(2) 0.61682(3) 0.4193(2) 0.0272(3)
C1C 1 0.5152(3) 0.63870(4) 0.4205(3) 0.0303(4)
C2C 1 0.6482(2) 0.60656(4) 0.4325(2) 0.0236(3)
C3C 1 0.6063(2) 0.57026(4) 0.4546(2) 0.0212(3)
C4C 1 0.7507(2) 0.54141(4) 0.4688(2) 0.0239(3)
C5C 1 0.9342(2) 0.55404(5) 0.4493(3) 0.0271(3)
C6C 1 0.9623(2) 0.59056(5) 0.4271(3) 0.0287(4)
H1A 1 0.0555 0.6283 0.9046 0.053
H1AA 1 0.0628 0.5346 0.9762 0.108
H1AB 1 0.2585 0.5150 1.0939 0.074
H1AC 1 0.1713 0.5110 0.8604 0.102
H5A 1 0.6822 0.6279 0.9109 0.029
H6A 1 0.7644 0.5656 0.9500 0.043
H1B 1 0.2063 0.7021 0.8944 0.062
H1BA 1 0.0851 0.8205 0.9965 0.072
H1BB 1 0.2277 0.7958 0.9085 0.095
H1BC 1 0.0456 0.8213 0.7734 0.074
H5B 1 -0.4486 0.7046 0.8037 0.033
H6B 1 -0.5127 0.7691 0.7850 0.041
H1C 1 0.4199 0.5372 0.4854 0.071
H1CA 1 0.5736 0.6563 0.5310 0.064
H1CB 1 0.5016 0.6523 0.3017 0.064
H1CC 1 0.3909 0.6314 0.4267 0.102
H5C 1 1.0353 0.5372 0.4583 0.032
H6C 1 1.0834 0.6008 0.4141 0.033