#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/18/2011862.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_2011862
loop_
_publ_author_name
'Xiao, Yingxin'
'Voll, Ronald J.'
'Billodeaux, Damon R.'
'Fronczek, Frank R.'
'Younathan, Ezzat S.'
_publ_section_title
;
2,5-O-Methylene-D-mannitol: two polymorphs and the NaI complex
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              379
_journal_page_last               382
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C7 H14 O6'
_chemical_formula_sum            'C7 H14 O6'
_chemical_formula_weight         194.18
_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                 98.823(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.5100(4)
_cell_length_b                   14.4620(10)
_cell_length_c                   13.2310(10)
_cell_measurement_temperature    100
_cell_volume                     852.76(12)
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    1.512
_[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 
;
_cod_database_code               2011862
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
O1A .3164(3) .00009(11) .17474(10) .0163(2) Uani d . 1 . . O
H1OA .1524 .0046 .1352 .024 Uiso calc R 1 . . H
O2A .0397(3) .14935(9) .25554(9) .01210(19) Uani d . 1 . . O
O3A .4104(3) .04236(11) .49076(10) .0160(2) Uani d . 1 . . O
H3OA .3164 .0080 .5260 .024 Uiso calc R 1 . . H
O4A .0748(4) .18711(12) .56764(10) .0185(3) Uani d . 1 . . O
H4OA .1833 .2105 .6185 .028 Uiso calc R 1 . . H
O5A .2358(3) .28832(9) .32870(10) .0129(2) Uani d . 1 . . O
O6A -.0941(4) .43415(10) .40284(12) .0171(2) Uani d . 1 . . O
H6OA .0237 .4611 .3692 .026 Uiso calc R 1 . . H
C1A .2625(5) .00079(13) .27831(14) .0149(3) Uani d . 1 . . C
H1A1 .4167 -.0370 .3210 .018 Uiso calc R 1 . . H
H1A2 .0637 -.0268 .2821 .018 Uiso calc R 1 . . H
C2A .2717(4) .09886(12) .31908(12) .0112(2) Uani d . 1 . . C
H2A .4719 .1274 .3157 .013 Uiso calc R 1 . . H
C3A .2039(4) .10155(12) .42887(12) .0113(2) Uani d . 1 . . C
H3A -.0025 .0762 .4285 .014 Uiso calc R 1 . . H
C4A .2174(4) .19724(12) .47948(12) .0119(2) Uani d . 1 . . C
H4A .4324 .2141 .5020 .014 Uiso calc R 1 . . H
C5A .0665(4) .27455(12) .41088(12) .0117(2) Uani d . 1 . . C
H5A -.1441 .2565 .3828 .014 Uiso calc R 1 . . H
C6A .0671(5) .36549(13) .46726(14) .0158(3) Uani d . 1 . . C
H6A1 -.0273 .3571 .5294 .019 Uiso calc R 1 . . H
H6A2 .2765 .3863 .4888 .019 Uiso calc R 1 . . H
C7A .1170(4) .24156(12) .23793(13) .0141(3) Uani d . 1 . . C
H7A1 -.0637 .2748 .2045 .017 Uiso calc R 1 . . H
H7A2 .2668 .2424 .1905 .017 Uiso calc R 1 . . H
O1B .3880(3) .25805(10) .74236(10) .0137(2) Uani d . 1 . . O
H1OB .3329 .2915 .7879 .021 Uiso calc R 1 . . H
O2B .6121(3) .16627(9) .92550(10) .0132(2) Uani d . 1 . . O
O3B .7254(4) .04529(10) .69129(10) .0150(2) Uani d . 1 . . O
H3OB .6192 .0715 .6418 .023 Uiso calc R 1 . . H
O4B .4371(3) -.09378(10) .80479(10) .0150(2) Uani d . 1 . . O
H4OB .3624 -.0791 .7449 .023 Uiso calc R 1 . . H
O5B .8761(3) .03990(9) 1.00595(10) .0133(2) Uani d . 1 . . O
O6B .7253(3) -.11157(10) 1.11773(10) .0145(2) Uani d . 1 . . O
H6OB .5800 -.0811 1.1331 .022 Uiso calc R 1 . . H
C1B .6997(4) .23627(12) .76962(13) .0127(2) Uani d . 1 . . C
H1B1 .8038 .2891 .8071 .015 Uiso calc R 1 . . H
H1B2 .7888 .2268 .7065 .015 Uiso calc R 1 . . H
C2B .7496(4) .14990(12) .83586(12) .0112(2) Uani d . 1 . . C
H2B .9696 .1392 .8564 .013 Uiso calc R 1 . . H
C3B .6035(4) .06329(11) .78339(12) .0109(2) Uani d . 1 . . C
H3B .3826 .0739 .7656 .013 Uiso calc R 1 . . H
C4B .6567(4) -.02684(11) .84480(12) .0112(2) Uani d . 1 . . C
H4B .8588 -.0513 .8363 .013 Uiso calc R 1 . . H
C5B .6416(4) -.02101(12) .95941(12) .0110(2) Uani d . 1 . . C
H5B .4409 .0023 .9711 .013 Uiso calc R 1 . . H
C6B .7051(5) -.11558(13) 1.00924(13) .0147(3) Uani d . 1 . . C
H6B1 .5430 -.1589 .9815 .018 Uiso calc R 1 . . H
H6B2 .8960 -.1399 .9916 .018 Uiso calc R 1 . . H
C7B .7811(5) .13247(13) 1.01596(13) .0161(3) Uani d . 1 . . C
H7B1 .6586 .1359 1.0719 .019 Uiso calc R 1 . . H
H7B2 .9595 .1723 1.0349 .019 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
O1A .0190(5) .0185(6) .0107(4) .0049(5) .0003(4) -.0032(4)
O2A .0156(5) .0098(4) .0096(4) .0008(4) -.0019(4) .0003(3)
O3A .0194(5) .0155(5) .0120(5) .0002(5) -.0011(4) .0056(4)
O4A .0252(7) .0227(7) .0084(4) -.0094(5) .0055(4) -.0030(4)
O5A .0183(5) .0114(5) .0092(4) -.0032(4) .0030(4) -.0015(4)
O6A .0223(6) .0122(5) .0173(5) -.0001(5) .0044(5) -.0027(4)
C1A .0213(7) .0113(6) .0117(6) .0021(5) .0011(5) -.0008(5)
C2A .0137(5) .0105(5) .0088(5) .0013(4) -.0002(4) .0005(4)
C3A .0138(5) .0109(5) .0084(5) -.0012(5) -.0007(4) .0017(4)
C4A .0158(6) .0122(6) .0078(5) -.0029(5) .0022(4) -.0004(4)
C5A .0153(6) .0108(5) .0091(5) -.0015(5) .0026(4) -.0016(4)
C6A .0222(7) .0130(6) .0122(6) -.0012(6) .0022(5) -.0048(5)
C7A .0221(7) .0107(6) .0091(5) .0000(5) .0014(5) .0003(4)
O1B .0158(5) .0138(5) .0107(4) .0032(4) -.0008(4) -.0022(4)
O2B .0190(5) .0121(5) .0085(4) .0028(4) .0020(4) -.0006(4)
O3B .0248(6) .0133(5) .0076(4) .0014(5) .0042(4) .0003(4)
O4B .0214(6) .0126(5) .0104(4) -.0043(4) .0004(4) -.0009(4)
O5B .0173(5) .0101(4) .0110(4) .0000(4) -.0025(4) -.0002(4)
O6B .0200(5) .0140(5) .0097(4) .0042(4) .0026(4) .0034(4)
C1B .0153(6) .0103(5) .0124(5) -.0010(5) .0016(5) .0007(5)
C2B .0141(5) .0106(5) .0088(5) -.0001(5) .0009(4) .0002(4)
C3B .0144(6) .0095(5) .0086(5) -.0002(4) .0014(4) .0002(4)
C4B .0152(6) .0094(5) .0086(5) -.0001(5) .0009(4) .0002(4)
C5B .0144(5) .0100(5) .0082(5) .0003(4) .0008(4) .0002(4)
C6B .0241(7) .0106(6) .0096(5) .0010(5) .0034(5) .0007(5)
C7B .0265(8) .0114(6) .0093(5) .0008(6) -.0009(5) -.0011(5)
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
O1A C1A . 1.428(2) ?
O1A H1OA . .8400 ?
O2A C7A . 1.407(2) ?
O2A C2A . 1.437(2) ?
O3A C3A . 1.427(2) ?
O3A H3OA . .8400 ?
O4A C4A . 1.423(2) ?
O4A H4OA . .8400 ?
O5A C7A . 1.410(2) ?
O5A C5A . 1.435(2) ?
O6A C6A . 1.432(3) ?
O6A H6OA . .8400 ?
C1A C2A . 1.516(2) ?
C1A H1A1 . .9900 ?
C1A H1A2 . .9900 ?
C2A C3A . 1.530(2) ?
C2A H2A . 1.0000 ?
C3A C4A . 1.534(2) ?
C3A H3A . 1.0000 ?
C4A C5A . 1.532(2) ?
C4A H4A . 1.0000 ?
C5A C6A . 1.512(2) ?
C5A H5A . 1.0000 ?
C6A H6A1 . .9900 ?
C6A H6A2 . .9900 ?
C7A H7A1 . .9900 ?
C7A H7A2 . .9900 ?
O1B C1B . 1.431(2) ?
O1B H1OB . .8400 ?
O2B C7B . 1.404(2) ?
O2B C2B . 1.440(2) ?
O3B C3B . 1.435(2) ?
O3B H3OB . .8400 ?
O4B C4B . 1.427(2) ?
O4B H4OB . .8400 ?
O5B C7B . 1.418(2) ?
O5B C5B . 1.440(2) ?
O6B C6B . 1.425(2) ?
O6B H6OB . .8400 ?
C1B C2B . 1.523(2) ?
C1B H1B1 . .9900 ?
C1B H1B2 . .9900 ?
C2B C3B . 1.531(2) ?
C2B H2B . 1.0000 ?
C3B C4B . 1.535(2) ?
C3B H3B . 1.0000 ?
C4B C5B . 1.531(2) ?
C4B H4B . 1.0000 ?
C5B C6B . 1.526(2) ?
C5B H5B . 1.0000 ?
C6B H6B1 . .9900 ?
C6B H6B2 . .9900 ?
C7B H7B1 . .9900 ?
C7B H7B2 . .9900 ?