#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/18/2011864.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_2011864
_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  'Na + , I - , C7 H14 O6'
_chemical_formula_sum  'C7 H14 I Na O6'
_chemical_formula_iupac  'NaI , C7 H14 O6 '
_chemical_formula_weight  344.07
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'C 2 2 21'
_symmetry_space_group_name_Hall  'C 2c 2'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  '-x, y, -z+1/2'
  'x, -y, -z'
  'x+1/2, y+1/2, z'
  '-x+1/2, -y+1/2, z+1/2'
  '-x+1/2, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  6.948(3)
_cell_length_b  11.4543(6)
_cell_length_c  15.3050(7)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1218.1(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  297
_exptl_crystal_density_diffrn  1.876
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  .5555(2)  .14990(15)  .64110(13)  .0599(4) Uani d . 1 . . O
  H1O  .4804  .1124  .6107  .09 Uiso calc R 1 . . H
  O2  .84362(16)  .26345(9)  .72186(10)  .0380(2) Uani d . 1 . . O
  O3  .91871(19)  -.04362(10)  .66643(9)  .0403(2) Uani d . 1 . . O
  H3O  .9995  -.0356  .6279  .06 Uiso calc R 1 . . H
  C1  .7346(3)  .16201(17)  .59629(13)  .0491(4) Uani d . 1 . . C
  H1A  .7332  .2319  .5605  .059 Uiso calc R 1 . . H
  H1B  .7559  .0952  .5585  .059 Uiso calc R 1 . . H
  C2  .8930(2)  .16997(13)  .66356(11)  .0359(3) Uani d . 1 . . C
  H2 1.0156  .1872  .6347  .043 Uiso calc R 1 . . H
  C3  .9130(2)  .05947(11)  .71928(10)  .0325(2) Uani d . 1 . . C
  H3  .7976  .0542  .7559  .039 Uiso calc R 1 . . H
  C7 1  .33228(18)  .75  .0431(5) Uani d S 1 . . C
  H7  .9584  .3821  .7976  .052 Uiso calc PR 1.0 . . H
  I  .74135(2) 0 1  .04623(6) Uani d S 1 . . I
  Na 1  -.21442(9)  .75  .0396(2) Uani d S 1 . . Na
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  .0386(6)  .0671(9)  .0741(10)  .0018(6)  -.0123(7)  -.0269(8)
  O2  .0276(4)  .0286(4)  .0578(7)  .0022(3)  -.0010(5)  -.0051(4)
  O3  .0467(6)  .0284(4)  .0456(6)  -.0005(4)  .0055(5)  -.0062(4)
  C1  .0527(10)  .0441(8)  .0503(8)  .0073(8)  -.0089(8)  -.0016(6)
  C2  .0340(6)  .0286(5)  .0452(8)  .0039(5)  .0023(5)  .0005(5)
  C3  .0304(6)  .0254(5)  .0418(7)  -.0004(4)  .0051(5)  -.0027(5)
  C7  .0306(8)  .0243(7)  .0746(16) 0  -.0058(10) 0
  I  .04411(8)  .05565(10)  .03894(8) 0 0  .00966(6)
  Na  .0312(4)  .0280(4)  .0595(6) 0  .0008(4) 0
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
  O1 C1 . 1.428(3) ?
  O1 H1O .  .82 ?
  O2 C7 . 1.4098(15) ?
  O2 C2 . 1.4354(19) ?
  O2 Na 5_455 2.4393(11) ?
  O3 C3 . 1.4318(17) ?
  O3 H3O .  .82 ?
  C1 C2 . 1.510(2) ?
  C1 H1A .  .97 ?
  C1 H1B .  .97 ?
  C2 C3 . 1.533(2) ?
  C2 H2 .  .98 ?
  C3 C3 3_756 1.532(3) ?
  C3 H3 .  .98 ?
  C7 O2 3_756 1.4098(15) ?
  C7 H7 .  .97 ?
  Na O1 5_545 2.3112(17) y
  Na O1 7_646 2.3112(17) ?
  Na O2 5_545 2.4393(11) y
  Na O2 7_646 2.4393(11) ?
  Na O3 3_756 2.4047(15) y
_cod_database_code 2011864