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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013642.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_2013642
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  o567
_journal_page_last  o570
_publ_section_title
;
Three polymorphs (\a, \b, and \d) of D-mannitol at 100 K
;
loop_
_publ_author_name
  'Fronczek, Frank R.'
  'Kamel, Haidy Nasr'
  'Slattery, Marc'
_chemical_formula_moiety  'C6 H14 O6'
_chemical_formula_sum  'C6 H14 O6'
_chemical_formula_iupac  'C6 H14 O6'
_chemical_formula_weight  182.17
_symmetry_cell_setting  'Monoclinic'
_symmetry_space_group_name_H-M  'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  4.899(2)
_cell_length_b  18.268(6)
_cell_length_c  5.043(2)
_cell_angle_alpha  90
_cell_angle_beta  118.39(2)
_cell_angle_gamma  90
_cell_volume  397.0(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  100
_exptl_crystal_density_diffrn  1.524
_diffrn_ambient_temperature  100
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 0.6896(4) 0.53330(9) 0.8932(4) 0.0198(4) Uani d . 1 . . O
  H1O 0.732(7) 0.4904(19) 0.971(7) 0.030 Uiso d . 1 . . H
  O2 0.1646(4) 0.61137(9) 0.9089(3) 0.0168(4) Uani d . 1 . . O
  H2O 0.017(7) 0.5820(18) 0.883(7) 0.025 Uiso d . 1 . . H
  O3 0.5121(4) 0.67217(9) 0.4501(4) 0.0158(3) Uani d . 1 . . O
  H3O 0.385(7) 0.6533(16) 0.290(7) 0.024 Uiso d . 1 . . H
  O4 -0.0530(3) 0.74841(9) 0.4025(3) 0.0159(3) Uani d . 1 . . O
  H4O -0.201(7) 0.7265(16) 0.431(6) 0.024 Uiso d . 1 . . H
  O5 0.7363(3) 0.81517(9) 0.8615(4) 0.0168(4) Uani d . 1 . . O
  H5O 0.770(7) 0.7954(17) 1.021(8) 0.025 Uiso d . 1 . . H
  O6 0.2257(4) 0.89418(9) 0.9041(4) 0.0192(4) Uani d . 1 . . O
  H6O 0.078(8) 0.8711(19) 0.881(7) 0.029 Uiso d . 1 . . H
  C1 0.3781(5) 0.53669(12) 0.6521(5) 0.0168(5) Uani d . 1 . . C
  H1A 0.2577 0.4952 0.6696 0.020 Uiso calc R 1 . . H
  H1B 0.3797 0.5320 0.4572 0.020 Uiso calc R 1 . . H
  C2 0.2221(5) 0.60816(12) 0.6567(5) 0.0137(4) Uani d . 1 . . C
  H2 0.0192 0.6117 0.4676 0.016 Uiso calc R 1 . . H
  C3 0.4176(5) 0.67513(13) 0.6766(4) 0.0130(4) Uani d . 1 . . C
  H3 0.6092 0.6735 0.8768 0.016 Uiso calc R 1 . . H
  C4 0.2481(4) 0.74703(13) 0.6612(5) 0.0129(4) Uani d . 1 . . C
  H4 0.2246 0.7516 0.8469 0.015 Uiso calc R 1 . . H
  C5 0.4173(5) 0.81441(13) 0.6344(5) 0.0134(4) Uani d . 1 . . C
  H5 0.4138 0.8114 0.4348 0.016 Uiso calc R 1 . . H
  C6 0.2570(5) 0.88554(12) 0.6376(5) 0.0164(5) Uani d . 1 . . C
  H6A 0.3774 0.9272 0.6216 0.020 Uiso calc R 1 . . H
  H6B 0.0484 0.8868 0.4592 0.020 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
  O1 0.0153(8) 0.0138(9) 0.0273(10) 0.0009(6) 0.0076(7) 0.0055(7)
  O2 0.0174(7) 0.0173(9) 0.0181(8) -0.0048(7) 0.0103(6) -0.0015(7)
  O3 0.0155(7) 0.0191(8) 0.0149(7) -0.0030(7) 0.0090(6) -0.0036(7)
  O4 0.0113(7) 0.0165(8) 0.0170(7) -0.0011(6) 0.0044(6) 0.0032(7)
  O5 0.0128(7) 0.0192(9) 0.0159(8) -0.0025(6) 0.0049(6) 0.0018(7)
  O6 0.0211(8) 0.0163(9) 0.0241(9) -0.0049(7) 0.0140(7) -0.0053(7)
  C1 0.0158(10) 0.0118(11) 0.0206(12) -0.0008(9) 0.0070(9) -0.0002(9)
  C2 0.0141(9) 0.0117(11) 0.0144(10) -0.0010(8) 0.0062(8) -0.0022(9)
  C3 0.0136(9) 0.0137(10) 0.0134(9) 0.0005(9) 0.0077(8) -0.0004(9)
  C4 0.0122(9) 0.0112(10) 0.0141(9) 0.0015(8) 0.0052(8) 0.0006(9)
  C5 0.0131(10) 0.0126(11) 0.0132(10) 0.0005(8) 0.0052(8) 0.0004(9)
  C6 0.0192(11) 0.0133(12) 0.0179(11) -0.0013(8) 0.0099(9) -0.0005(9)
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 . 1.431(3) ?
  O1 H1O . 0.86(3) ?
  O2 C2 . 1.428(2) ?
  O2 H2O . 0.86(3) ?
  O3 C3 . 1.423(2) ?
  O3 H3O . 0.82(3) ?
  O4 C4 . 1.431(2) ?
  O4 H4O . 0.90(3) ?
  O5 C5 . 1.433(2) ?
  O5 H5O . 0.82(3) ?
  O6 C6 . 1.432(3) ?
  O6 H6O . 0.80(3) ?
  C1 C2 . 1.519(3) ?
  C1 H1A . 0.99 ?
  C1 H1B . 0.99 ?
  C2 C3 . 1.527(3) ?
  C2 H2 . 1.00 ?
  C3 C4 . 1.536(3) ?
  C3 H3 . 1.00 ?
  C4 C5 . 1.525(3) ?
  C4 H4 . 1.00 ?
  C5 C6 . 1.522(3) ?
  C5 H5 . 1.00 ?
  C6 H6A . 0.99 ?
  C6 H6B . 0.99 ?