#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/06/2010634.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_2010634
_journal_name_full               'Acta Crystallographica, Section C'
_journal_year                    2000
_journal_volume                  56
_journal_page_first              201
_journal_page_last               205
_publ_section_title
;
1-Deoxy-1-(4-fluorophenyl)-\b-D-ribofuranose, its hemihydrate, and
1-deoxy-1-(2,4-difluorophenyl)-\b-D-ribofuranose: structural evidence
for intermolecular C-H...F-C interactions
;
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_[local]_cod_cif_authors_sg_H-M  'C 2'
loop_
_publ_author_name
'Bats, Jan W.'
'Parsch, J\"org'
'Engels, Joachim W.'
_chemical_formula_moiety         'C11 H13 F O4 , 0.5H2 O'
_chemical_formula_sum            'C11 H14 F O4.5'
_[local]_cod_chemical_formula_sum_orig 'C11 H14 F O4.50'
_chemical_formula_weight         237.22
_symmetry_cell_setting           monoclinic
_cell_length_a                   29.356(6)
_cell_length_b                   5.3068(7)
_cell_length_c                   7.3530(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.215(10)
_cell_angle_gamma                90.00
_cell_volume                     1143.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    154(2)
_exptl_crystal_density_diffrn    1.378
_diffrn_ambient_temperature      154(2)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O1 0.5 .4642(3) 0 .0229(3) Uani d S 1 . . O
O5 0.42037(3) -.29036(19) -.12047(12) .0253(2) Uani d . 1 . . O
O2 0.44746(3) -.0340(2) .59397(11) .0276(2) Uani d . 1 . . O
O3 0.47406(3) .1638(2) .27211(12) .0238(2) Uani d . 1 . . O
F 0.23974(4) .0784(2) .88272(15) .0476(3) Uani d . 1 . . F
O4 0.36669(3) .0947(2) .22057(12) .0268(2) Uani d . 1 . . O
C11 0.34127(5) .2884(3) .67354(19) .0263(3) Uani d . 1 . . C
C1 0.38200(4) .1323(2) .40715(15) .0191(2) Uani d . 1 . . C
C5 0.38855(5) -.2240(3) .01174(16) .0231(3) Uani d . 1 . . C
C6 0.34325(4) .1166(2) .53157(15) .0198(2) Uani d . 1 . . C
C2 0.41858(4) -.0702(2) .43697(15) .0177(2) Uani d . 1 . . C
C4 0.40457(4) .0065(2) .12087(16) .0202(2) Uani d . 1 . . C
C3 0.44395(4) -.0474(2) .26191(15) .0192(2) Uani d . 1 . . C
C7 0.31067(5) -.0741(3) .5132(2) .0275(3) Uani d . 1 . . C
C10 0.30653(6) .2742(3) .79519(19) .0323(3) Uani d . 1 . . C
C9 0.27470(5) .0877(3) .77005(19) .0299(3) Uani d . 1 . . C
C8 0.27581(5) -.0892(3) .6332(2) .0318(3) Uani d . 1 . . C
H2 0.4041(6) -.231(4) .438(2) .018(4) Uiso d . 1 . . H
H11 0.3635(5) .418(4) .685(2) .017(4) Uiso d . 1 . . H
H1 0.3972(5) .299(3) .423(2) .012(3) Uiso d . 1 . . H
HO5 0.4459(6) -.375(4) -.069(2) .029(4) Uiso d . 1 . . H
HO3 0.5008(7) .113(4) .331(2) .035(5) Uiso d . 1 . . H
H5B 0.3595(6) -.192(4) -.050(2) .025(4) Uiso d . 1 . . H
H3 0.4588(6) -.204(4) .239(2) .023(4) Uiso d . 1 . . H
H5A 0.3850(6) -.374(4) .099(2) .026(4) Uiso d . 1 . . H
H4 0.4130(5) .140(4) .040(2) .023(4) Uiso d . 1 . . H
H8 0.2534(7) -.214(5) .621(2) .039(5) Uiso d . 1 . . H
HO2 0.4345(7) -.106(4) .686(3) .035(5) Uiso d . 1 . . H
H7 0.3135(7) -.202(4) .423(2) .033(5) Uiso d . 1 . . H
H10 0.3038(8) .398(6) .887(3) .063(7) Uiso d . 1 . . H
HO1 0.5068(7) .369(5) -.085(3) .044(6) Uiso d . 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 .0309(6) .0205(6) .0179(6) 0 .0077(5) 0
O5 .0309(5) .0299(5) .0154(4) .0038(4) .0033(3) -.0003(4)
O2 .0207(4) .0466(6) .0154(4) -.0057(4) .0004(3) .0052(4)
O3 .0187(4) .0318(5) .0210(4) -.0028(4) .0025(3) .0064(3)
F .0421(6) .0542(7) .0497(6) -.0022(5) .0306(5) .0068(5)
O4 .0237(4) .0405(6) .0161(4) .0128(4) .0015(3) .0003(4)
C11 .0292(6) .0256(6) .0250(6) -.0041(5) .0087(5) -.0055(5)
C1 .0216(5) .0207(6) .0155(5) .0015(4) .0035(4) .0002(4)
C5 .0242(6) .0276(6) .0177(5) -.0019(5) .0027(4) -.0003(5)
C6 .0205(5) .0206(6) .0185(5) .0015(4) .0038(4) -.0003(4)
C2 .0172(5) .0215(6) .0145(5) .0001(4) .0017(4) .0034(4)
C4 .0210(5) .0239(6) .0160(5) .0026(4) .0034(4) .0012(4)
C3 .0198(5) .0224(6) .0155(5) .0024(4) .0027(4) .0014(4)
C7 .0251(6) .0260(7) .0318(7) -.0022(5) .0038(5) -.0053(6)
C10 .0368(8) .0360(8) .0252(6) .0002(6) .0123(5) -.0060(6)
C9 .0271(6) .0349(7) .0292(7) .0033(6) .0143(5) .0078(6)
C8 .0252(6) .0288(7) .0419(8) -.0050(5) .0076(5) .0005(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O5 C5 . 1.4296(14) ?
O2 C2 . 1.4066(14) ?
O3 C3 . 1.4270(16) ?
F C9 . 1.3553(13) ?
O4 C1 . 1.4335(14) ?
O4 C4 . 1.4439(14) ?
C11 C6 . 1.3897(17) ?
C11 C10 . 1.3959(17) ?
C1 C6 . 1.5016(15) ?
C1 C2 . 1.5261(16) ?
C5 C4 . 1.5228(18) ?
C6 C7 . 1.3936(18) ?
C2 C3 . 1.5277(15) ?
C4 C3 . 1.5359(17) ?
C7 C8 . 1.3905(18) ?
C10 C9 . 1.367(2) ?
C9 C8 . 1.378(2) ?
_cod_database_code 2010634