#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004863.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_2004863
_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         'C30 H24 O3 '
_chemical_formula_sum            'C30 H24 O3'
_chemical_formula_weight         432.49
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F 2 d d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   9.1669(12)
_cell_length_b                   24.060(3)
_cell_length_c                   41.768(4)
_cell_measurement_temperature    294.0(10)
_cell_volume                     9212.2(18)
_exptl_crystal_density_diffrn    1.247
_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               2004863
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, -z'
'x+1/4, -y+1/4, z+1/4'
'x+1/4, y+1/4, -z+1/4'
'x, y+1/2, z+1/2'
'x, -y+1/2, -z+1/2'
'x+1/4, -y+3/4, z+3/4'
'x+1/4, y+3/4, -z+3/4'
'x+1/2, y, z+1/2'
'x+1/2, -y, -z+1/2'
'x+3/4, -y+1/4, z+3/4'
'x+3/4, y+1/4, -z+3/4'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, -z'
'x+3/4, -y+3/4, z+1/4'
'x+3/4, y+3/4, -z+1/4'
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 .1744(2) -.03076(7) .07209(4) .0591(4)
C1 1 .2661(3) .00340(9) .09182(5) .0462(5)
C11 1 .4017(3) -.02994(9) .10096(5) .0481(6)
C12 1 .3841(4) -.08304(12) .11286(7) .0750(8)
C13 1 .5024(5) -0.11463(14) .12168(9) .0965(11)
C14 1 .6396(5) -.0943(2) .11911(8) .0957(11)
C15 1 .6592(4) -.0418(2) .10754(8) .0996(11)
C16 1 .5394(3) -.00938(13) .09860(6) .0697(7)
C21 1 .1819(3) .01760(10) .12222(5) .0498(6)
C22 1 .0421(3) -.00061(11) .12730(7) .0646(7)
C23 1 -.0282(4) .01247(13) .15557(8) .0816(9)
C24 1 .0368(5) .04294(13) .17838(8) .0845(10)
C25 1 .1767(4) .06142(12) .17400(7) .0794(9)
C26 1 .2490(3) .04894(12) .14583(6) .0666(7)
O2 1 .4038(2) .06346(7) -.02004(4) .0779(6)
C2 1 .4692(3) .10384(9) .00114(5) .0566(7)
C31 1 .6313(3) .09091(9) .00585(6) .0602(7)
C32 1 .7178(4) .08023(11) -.02086(8) .0863(11)
C33 1 .8662(5) .0702(2) -.01725(11) .110(2)
C34 1 .9306(5) .07069(14) .01205(12) .1066(13)
C35 1 .8464(4) .08181(14) .03813(10) .0903(10)
C36 1 .6980(4) .09168(11) .03526(7) .0704(8)
C41 1 .4502(3) .16177(10) -.01341(5) .0545(6)
C42 1 .3597(4) .17166(12) -.03889(7) .0785(9)
C43 1 .3441(4) .22488(15) -.05104(8) .0895(10)
C44 1 .4149(4) .26802(13) -.03780(8) .0798(9)
C45 1 .5062(4) .25932(11) -.01251(7) .0749(9)
C46 1 .5248(4) .20639(10) -.00039(6) .0658(7)
O51 1 .3735(2) .04959(6) .04560(3) .0497(4)
C52 1 .2989(3) .05607(9) .07396(5) .0478(5)
C53 1 .2667(3) .10985(10) .07775(6) .0669(8)
C54 1 .3213(3) .13884(11) .05084(6) .0673(8)
C55 1 .3855(3) .10154(9) .03175(5) .0524(6)
H1 1 .2162 -0.0375 .0552 .089
H12 1 .2907 -0.09769 .11494 .090
H13 1 .4881 -0.15041 .12950 .116
H14 1 .7194 -0.1157 .12516 .115
H15 1 .7530 -0.0275 .10558 .120
H16 1 .5540 .02651 .09098 .084
H22 1 -0.0051 -0.02169 .11179 .078
H23 1 -0.1229 -0.00017 .15887 .098
H24 1 -0.0131 .05151 .19713 .101
H25 1 .2227 .08218 .18983 .095
H26 1 .3437 .06172 .14271 .080
H2A .50 .4152 .0322 -0.0127 .117
H2B .50 .4607 .0561 -0.0346 .117
H32 1 .6761 .07979 -0.04116 .104
H33 1 .9227 .0631 -0.03528 .132
H34 1 1.0298 .06359 .01424 .128
H35 1 .8893 .08279 .05829 .108
H36 1 .6430 .09893 .05350 .084
H42 1 .3084 .14240 -0.04809 .094
H43 1 .2838 .23083 -0.06861 .107
H44 1 .4016 .30371 -0.04585 .096
H45 1 .5560 .28906 -0.00341 .090
H46 1 .5881 .20066 .01669 .079
H53 1 .2173 .12542 .09500 .080
H54 1 .3139 .17684 .04711 .081