#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004862.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_2004862
_publ_section_title
;
Multiple Hydrogen-Bonding Modes in Furan-2,5-dimethanol
and Furan-2,5-diylbis(diphenylmethanol)
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              1305
_journal_page_last               1309
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C6 H8 O3 '
_chemical_formula_sum            'C6 H8 O3'
_chemical_formula_weight         128.12
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.9220(5)
_cell_length_b                   7.7525(6)
_cell_length_c                   16.3663(11)
_cell_measurement_temperature    294.0(10)
_cell_volume                     624.50(9)
_exptl_crystal_density_diffrn    1.363
_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               2004862
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, -z'
'x, -y+1/2, z+1/2'
'x+1/2, 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
O1 1 .0003(5) -0.1332(2) .34511(8) .0399(4)
O2 1 -.0312(3) -0.4950(2) .40257(10) .0478(4)
O3 1 -.0318(4) -.0135(2) .17376(9) .0508(4)
C2 1 -0.1388(6) -0.1891(3) .41238(11) .0408(5)
C3 1 -0.3464(6) -.0828(3) .42745(14) .0484(6)
C4 1 -0.3384(6) .0484(3) .36707(14) .0511(6)
C5 1 -0.1260(6) .0134(2) .31810(13) .0425(5)
C6 1 -.0358(6) -0.3460(3) .45326(11) .0475(6)
C7 1 -.0139(7) .0946(3) .24381(12) .0522(6)
H3 1 -0.4724 -0.0929 .46955 .058
H4 1 -0.4575 .1410 .36226 .061
H6A 1 .1470 -0.3238 .47272 .057
H6B 1 -0.1486 -0.3698 .50054 .057
H7A 1 -0.1113 .2010 .23317 .063
H7B 1 .1752 .1236 .25332 .063
H2A .62 -0.1819 -0.5099 .3824 .042(7)
H2B .38 .1126 -0.4985 .3773 .042(7)
H3A .62 -0.1920 -0.0304 .1626 .042(7)
H3B .38 .0964 .0064 .1432 .042(7)