#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011863.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_2011863
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  379
_journal_page_last  382
_publ_section_title
;
2,5-O-Methylene-D-mannitol: two polymorphs and the NaI complex
;
loop_
_publ_author_name
  'Xiao, Yingxin'
  'Voll, Ronald J.'
  'Billodeaux, Damon R.'
  'Fronczek, Frank R.'
  'Younathan, Ezzat S.'
_chemical_formula_moiety  'C7 H14 O6'
_chemical_formula_sum  'C7 H14 O6'
_chemical_formula_weight  194.18
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  7.218(3)
_cell_length_b  14.042(7)
_cell_length_c  9.160(2)
_cell_angle_alpha  90
_cell_angle_beta  110.64(2)
_cell_angle_gamma  90
_cell_volume  868.9(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  100
_exptl_crystal_density_diffrn  1.484
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  .6136(3)  .99994(14)  .6980(2)  .0188(4) Uani d . 1 . . O
  H1OA  .734  .9998  .7544  .028 Uiso calc R 1 . . H
  O2A  .8384(3)  .83075(14)  .7446(2)  .0141(3) Uani d . 1 . . O
  O3A  .3412(3)  .74000(14)  .5579(2)  .0149(4) Uani d . 1 . . O
  H3OA  .2879  .6889  .5703  .022 Uiso calc R 1 . . H
  O4A  .5664(3)  .56767(13)  .5909(2)  .0140(4) Uani d . 1 . . O
  H4OA  .5015  .5406  .5065  .021 Uiso calc R 1 . . H
  O5A  .9216(3)  .74394(14)  .5582(2)  .0136(3) Uani d . 1 . . O
  O6A 1.1450(3)  .58171(15)  .5790(3)  .0267(5) Uani d . 1 . . O
  H6OA 1.1972  .53  .6191  .04 Uiso calc R 1 . . H
  C1A  .5319(4)  .9077(2)  .6998(3)  .0166(5) Uani d . 1 . . C
  H1A1  .3894  .9083  .635  .02 Uiso calc R 1 . . H
  H1A2  .5442  .8913  .8079  .02 Uiso calc R 1 . . H
  C2A  .6365(3)  .83316(18)  .6380(3)  .0114(4) Uani d . 1 . . C
  H2A  .6322  .851  .5311  .014 Uiso calc R 1 . . H
  C3A  .5498(3)  .73377(18)  .6359(3)  .0113(4) Uani d . 1 . . C
  H3A  .5758  .7139  .7461  .014 Uiso calc R 1 . . H
  C4A  .6361(3)  .65799(17)  .5586(3)  .0099(4) Uani d . 1 . . C
  H4A  .5822  .6686  .4433  .012 Uiso calc R 1 . . H
  C5A  .8634(3)  .65711(18)  .6128(3)  .0119(4) Uani d . 1 . . C
  H5A  .9227  .653  .7291  .014 Uiso calc R 1 . . H
  C6A  .9355(4)  .5755(2)  .5377(3)  .0176(5) Uani d . 1 . . C
  H6A1  .9002  .514  .5737  .021 Uiso calc R 1 . . H
  H6A2  .8707  .5787  .4229  .021 Uiso calc R 1 . . H
  C7A  .9780(4)  .81657(19)  .6707(3)  .0146(5) Uani d . 1 . . C
  H7A1  .9943  .8767  .6201  .017 Uiso calc R 1 . . H
  H7A2 1.1076  .8002  .7505  .017 Uiso calc R 1 . . H
  O1B  .2900(3)  .41091(14)  .7041(2)  .0157(4) Uani d . 1 . . O
  H1OB  .2065  .3669  .6887  .024 Uiso calc R 1 . . H
  O2B  .4974(3)  .25127(14)  .8635(2)  .0164(4) Uani d . 1 . . O
  O3B  .7858(3)  .46133(13)  .8393(2)  .0177(4) Uani d . 1 . . O
  H3OB  .7281  .4958  .7616  .026 Uiso calc R 1 . . H
  O4B  .9638(3)  .31511(14)  .7091(2)  .0156(4) Uani d . 1 . . O
  H4OB  .8807  .2934  .6265  .023 Uiso calc R 1 . . H
  O5B  .8096(3)  .18285(14)  .9920(2)  .0152(4) Uani d . 1 . . O
  O6B 1.0068(3)  .03766(14)  .8684(2)  .0199(4) Uani d . 1 . . O
  H6OB 1.0352  .0147  .9583  .03 Uiso calc R 1 . . H
  C1B  .4089(4)  .4144(2)  .8657(3)  .0181(5) Uani d . 1 . . C
  H1B1  .3265  .3987  .9289  .022 Uiso calc R 1 . . H
  H1B2  .4611  .4797  .8934  .022 Uiso calc R 1 . . H
  C2B  .5809(4)  .34439(18)  .9034(3)  .0131(5) Uani d . 1 . . C
  H2B  .6613  .3471 1.0173  .016 Uiso calc R 1 . . H
  C3B  .7135(4)  .36573(18)  .8078(3)  .0119(4) Uani d . 1 . . C
  H3B  .6294  .3617  .6948  .014 Uiso calc R 1 . . H
  C4B  .8928(4)  .30147(18)  .8350(3)  .0122(4) Uani d . 1 . . C
  H4B  .9989  .3238  .9325  .015 Uiso calc R 1 . . H
  C5B  .8603(4)  .19514(18)  .8551(3)  .0122(4) Uani d . 1 . . C
  H5B  .7505  .1708  .7616  .015 Uiso calc R 1 . . H
  C6B 1.0473(4)  .13750(19)  .8796(3)  .0162(5) Uani d . 1 . . C
  H6B1 1.1045  .1559  .8001  .019 Uiso calc R 1 . . H
  H6B2 1.146  .1521  .9837  .019 Uiso calc R 1 . . H
  C7B  .6048(4)  .1779(2)  .9622(3)  .0183(5) Uani d . 1 . . C
  H7B1  .5818  .1813 1.0624  .022 Uiso calc R 1 . . H
  H7B2  .5544  .1156  .9136  .022 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  .0169(9)  .0105(8)  .0247(10)  -.0003(7)  .0020(7)  -.0014(8)
  O2A  .0108(8)  .0150(9)  .0139(8)  -.0008(7)  .0010(6)  -.0007(7)
  O3A  .0080(7)  .0118(8)  .0234(9)  -.0006(7)  .0036(7)  .0044(7)
  O4A  .0119(8)  .0096(8)  .0206(9)  -.0032(7)  .0058(7)  .0004(7)
  O5A  .0128(8)  .0103(8)  .0189(8)  -.0027(7)  .0071(7)  .0007(7)
  O6A  .0113(9)  .0140(10)  .0574(15)  .0037(8)  .0154(9)  .0088(10)
  C1A  .0173(12)  .0130(11)  .0204(12)  .0015(10)  .0076(10)  -.0015(10)
  C2A  .0105(10)  .0098(10)  .0119(9)  -.0007(8)  .0016(8)  .0004(8)
  C3A  .0089(10)  .0118(11)  .0129(10)  -.0004(8)  .0036(8)  .0012(8)
  C4A  .0079(9)  .0087(10)  .0131(10)  -.0024(8)  .0038(8)  -.0002(8)
  C5A  .0076(9)  .0111(11)  .0163(10)  -.0016(8)  .0032(8)  .0032(9)
  C6A  .0127(11)  .0139(12)  .0280(13)  -.0008(9)  .0093(10)  -.0006(10)
  C7A  .0109(10)  .0117(11)  .0203(11)  -.0013(9)  .0045(9)  .0004(9)
  O1B  .0127(8)  .0147(9)  .0184(8)  -.0006(7)  .0038(7)  .0024(7)
  O2B  .0140(8)  .0130(8)  .0209(9)  -.0027(7)  .0048(7)  .0015(7)
  O3B  .0194(9)  .0105(9)  .0185(9)  -.0008(7)  .0009(7)  .0015(7)
  O4B  .0169(9)  .0173(9)  .0147(8)  -.0047(7)  .0084(7)  -.0016(7)
  O5B  .0158(8)  .0154(9)  .0154(8)  .0003(7)  .0067(7)  .0022(7)
  O6B  .0235(10)  .0111(9)  .0204(9)  .0018(8)  .0020(8)  -.0001(7)
  C1B  .0154(12)  .0191(13)  .0187(11)  .0040(10)  .0045(9)  -.0032(10)
  C2B  .0127(11)  .0115(11)  .0146(10)  .0004(9)  .0041(8)  -.0028(9)
  C3B  .0124(10)  .0095(10)  .0120(10)  -.0013(9)  .0022(8)  .0000(8)
  C4B  .0119(10)  .0115(11)  .0136(10)  -.0022(9)  .0050(8)  -.0004(8)
  C5B  .0135(10)  .0101(10)  .0146(10)  -.0027(9)  .0070(8)  -.0012(8)
  C6B  .0117(10)  .0132(12)  .0217(12)  .0002(9)  .0034(9)  -.0010(10)
  C7B  .0175(12)  .0170(13)  .0228(12)  -.0009(10)  .0101(10)  .0057(10)
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 . 1.425(3) ?
  O1A H1OA .  .84 ?
  O2A C7A . 1.412(3) ?
  O2A C2A . 1.440(3) ?
  O3A C3A . 1.424(3) ?
  O3A H3OA .  .84 ?
  O4A C4A . 1.433(3) ?
  O4A H4OA .  .84 ?
  O5A C7A . 1.404(3) ?
  O5A C5A . 1.436(3) ?
  O6A C6A . 1.427(3) ?
  O6A H6OA .  .84 ?
  C1A C2A . 1.513(4) ?
  C1A H1A1 .  .99 ?
  C1A H1A2 .  .99 ?
  C2A C3A . 1.527(3) ?
  C2A H2A . 1.00 ?
  C3A C4A . 1.527(3) ?
  C3A H3A . 1.00 ?
  C4A C5A . 1.538(3) ?
  C4A H4A . 1.00 ?
  C5A C6A . 1.519(4) ?
  C5A H5A . 1.00 ?
  C6A H6A1 .  .99 ?
  C6A H6A2 .  .99 ?
  C7A H7A1 .  .99 ?
  C7A H7A2 .  .99 ?
  O1B C1B . 1.426(3) ?
  O1B H1OB .  .84 ?
  O2B C7B . 1.409(3) ?
  O2B C2B . 1.432(3) ?
  O3B C3B . 1.432(3) ?
  O3B H3OB .  .84 ?
  O4B C4B . 1.430(3) ?
  O4B H4OB .  .84 ?
  O5B C7B . 1.407(3) ?
  O5B C5B . 1.435(3) ?
  O6B C6B . 1.428(3) ?
  O6B H6OB .  .84 ?
  C1B C2B . 1.525(4) ?
  C1B H1B1 .  .99 ?
  C1B H1B2 .  .99 ?
  C2B C3B . 1.537(4) ?
  C2B H2B . 1.00 ?
  C3B C4B . 1.525(4) ?
  C3B H3B . 1.00 ?
  C4B C5B . 1.533(3) ?
  C4B H4B . 1.00 ?
  C5B C6B . 1.521(4) ?
  C5B H5B . 1.00 ?
  C6B H6B1 .  .99 ?
  C6B H6B2 .  .99 ?
  C7B H7B1 .  .99 ?
  C7B H7B2 .  .99 ?