#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012017.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_2012017
loop_
_publ_author_name
'Mark, Brian L.'
'Parrish, Jonathan C.'
'Wang, Zhi-Xian'
'Wiebe, Leonard I.'
'Knaus, Edward E.'
'James, Michael N. G.'
_publ_section_title
;
1-(2'-Deoxy-\b-D-ribofuranosyl)-2,4-difluoro-(E)-5-(2-iodovinyl)benzene
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              758
_journal_page_last               760
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C13 H13 F2 I O3'
_chemical_formula_sum            'C13 H13 F2 I O3'
_chemical_formula_weight         382.13
_chemical_melting_point          359.0(10)
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.5141(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2884(8)
_cell_length_b                   6.7527(6)
_cell_length_c                   10.6582(9)
_cell_measurement_temperature    193(2)
_cell_volume                     664.19(10)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.911
_[local]_cod_cif_authors_sg_H-M  'P 21'
_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 

The following automatic conversions were performed:

'_chemical_melting_point' value '358-360' was changed to '359.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2012017
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
C1' -.3620(6) -.6186(7) .1474(5) .0250(10) Uani d . 1 . . C
H1' -.4137 -.7481 .1507 .030 Uiso calc R 1 . . H
O4' -.4659(4) -.4616(5) .1352(3) .0284(9) Uani d . 1 . . O
C2' -.2724(6) -.5816(9) .2732(5) .0322(12) Uani d . 1 . . C
H2A' -.1966 -.4809 .2653 .039 Uiso calc R 1 . . H
H2B' -.2263 -.7051 .3080 .039 Uiso calc R 1 . . H
C3' -.3851(5) -.5068(11) .3548(4) .0281(9) Uani d . 1 . . C
H3A' -.3400 -.4252 .4271 .034 Uiso calc R 1 . . H
O3' -.4620(5) -.6716(6) .3970(4) .0404(10) Uani d . 1 . . O
H3' -.4770 -.6536 .4724 .061 Uiso calc R 1 . . H
C4' -.4816(6) -.3807(7) .2590(5) .0252(10) Uani d . 1 . . C
H4' -.5848 -.3947 .2759 .030 Uiso calc R 1 . . H
C5' -.4428(6) -.1640(8) .2587(5) .0298(11) Uani d . 1 . . C
H5A' -.3362 -.1479 .2686 .036 Uiso calc R 1 . . H
H5B' -.4824 -.1027 .1776 .036 Uiso calc R 1 . . H
O5' -.5023(5) -.0713(6) .3601(4) .0340(10) Uani d . 1 . . O
H5' -.4628 .0396 .3745 .051 Uiso calc R 1 . . H
C1 -.2751(6) -.6183(8) .0351(5) .0265(10) Uani d . 1 . . C
C2 -.1946(7) -.7827(8) .0110(6) .0331(12) Uani d . 1 . . C
F2 -.2025(4) -.9461(5) .0850(4) .0481(10) Uani d . 1 . . F
C3 -.1057(7) -.7922(9) -.0835(6) .0362(13) Uani d . 1 . . C
H3 -.0492 -.9064 -.0956 .043 Uiso calc R 1 . . H
C4 -.1027(6) -.6278(9) -.1597(5) .0328(12) Uani d . 1 . . C
F4 -.0133(4) -.6362(5) -.2516(3) .0431(8) Uani d . 1 . . F
C5 -.1823(6) -.4566(8) -.1446(5) .0297(12) Uani d . 1 . . C
C7 -.1875(6) -.2832(9) -.2286(5) .0339(12) Uani d . 1 . . C
H7 -.2428 -.1738 -.2050 .041 Uiso calc R 1 . . H
C8 -.1247(7) -.2612(9) -.3326(6) .0372(13) Uani d . 1 . . C
H8 -.0659 -.3662 -.3572 .045 Uiso calc R 1 . . H
I8 -.14684(4) -.01161(7) -.44498(3) .04307(15) Uani d . 1 . . I
C6 -.2672(6) -.4565(7) -.0432(5) .0273(11) Uani d . 1 . . C
H6 -.3210 -.3410 -.0281 .033 Uiso calc R 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
C1' .032(3) .017(2) .027(3) .003(2) .007(2) .0013(19)
O4' .0348(19) .029(2) .0219(17) .0066(14) .0033(14) -.0036(13)
C2' .033(3) .040(3) .025(3) .007(2) .006(2) .007(2)
C3' .042(2) .021(2) .0221(19) .000(3) .0081(17) .008(3)
O3' .073(3) .0210(19) .032(2) -.0044(19) .026(2) -.0015(16)
C4' .027(3) .025(3) .024(3) .001(2) .008(2) -.005(2)
C5' .041(3) .023(2) .024(3) .001(2) .002(2) .002(2)
O5' .052(3) .021(2) .032(2) -.0029(15) .0147(18) -.0023(14)
C1 .027(3) .027(3) .026(3) .000(2) .004(2) .002(2)
C2 .041(3) .028(3) .031(3) .006(2) .005(2) .000(2)
F2 .060(2) .036(2) .053(2) .0172(16) .0250(19) .0146(16)
C3 .040(3) .035(3) .034(3) .008(2) .008(2) -.002(2)
C4 .031(3) .042(3) .027(3) .000(2) .009(2) -.007(2)
F4 .048(2) .049(2) .0359(19) .0022(16) .0210(15) -.0050(16)
C5 .030(3) .034(3) .025(2) -.004(2) .004(2) -.0008(19)
C7 .034(3) .036(3) .032(3) .000(2) .008(2) .004(2)
C8 .044(3) .036(3) .034(3) .000(2) .013(3) .008(2)
I8 .0498(2) .0495(2) .0312(2) -.0069(3) .01021(14) .0101(2)
C6 .030(3) .025(3) .027(2) .0011(18) .002(2) -.0035(18)
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
C1 C2 . 1.379(8) yes
C2 C3 . 1.373(8) yes
C3 C4 . 1.378(9) yes
C4 C5 . 1.391(8) yes
C5 C6 . 1.409(7) yes
C6 C1 . 1.382(7) yes
C1 C1' . 1.518(7) yes
C2 F2 . 1.363(7) yes
C4 F4 . 1.355(6) yes
C5 C7 . 1.471(8) yes
C7 C8 . 1.318(8) yes
C8 I8 . 2.064(6) yes
C1' O4' . 1.429(6) no
C1' C2' . 1.517(8) no
C1' H1' . 1.0000 no
O4' C4' . 1.450(6) no
C2' C3' . 1.521(7) no
C2' H2A' . .9900 no
C2' H2B' . .9900 no
C3' O3' . 1.423(7) no
C3' C4' . 1.537(7) no
C3' H3A' . 1.0000 no
O3' H3' . .8400 no
C4' C5' . 1.508(7) no
C4' H4' . 1.0000 no
C5' O5' . 1.415(7) no
C5' H5A' . .9900 no
C5' H5B' . .9900 no
O5' H5' . .8400 no
C3 H3 . .9500 no
C7 H7 . .9500 no
C8 H8 . .9500 no
C6 H6 . .9500 no