#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200225.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_2200225
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o136
_journal_page_last  o138
_publ_section_title
;
Octadecane-1,18-diol
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Nakamura, Naotake'
  'Watanabe, Ryoji'
_chemical_name_common  1,18-octadecanediol
_chemical_formula_moiety  'C18 H38 O2'
_chemical_formula_sum  'C18 H38 O2'
_chemical_formula_weight  286.50
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,1/2+y,1/2-z
  -x,-y,-z
  x,1/2-y,1/2+z
_cell_length_a  4.998(2)
_cell_length_b  5.220(2)
_cell_length_c  34.853(2)
_cell_angle_alpha  90.0
_cell_angle_beta  92.04(2)
_cell_angle_gamma  90.0
_cell_volume  908.8(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  1.047
_diffrn_ambient_temperature  298
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
  O1 1.4119(3)  -.4953(3)  .23943(4)  .0802(5) Uani d . . 1.00
  C1 1.2271(4)  -.5358(4)  .20834(5)  .0599(6) Uani d . . 1.00
  C2 1.1288(4)  -.2830(4)  .19336(5)  .0540(5) Uani d . . 1.00
  C3  .9330(4)  -.3089(4)  .15912(5)  .0517(5) Uani d . . 1.00
  C4  .8304(4)  -.0540(4)  .14358(5)  .0514(5) Uani d . . 1.00
  C5  .6396(4)  -.0809(4)  .10891(5)  .0513(5) Uani d . . 1.00
  C6  .5365(4)  .1724(4)  .09318(5)  .0500(5) Uani d . . 1.00
  C7  .3465(4)  .1468(4)  .05827(5)  .0500(5) Uani d . . 1.00
  C8  .2426(4)  .4007(4)  .04263(5)  .0501(5) Uani d . . 1.00
  C9  .0519(4)  .3726(4)  .00781(5)  .0496(6) Uani d . . 1.00
  H0 1.4782  -.6526  .2493  .0916 Uiso calc H0. .. 1.00
  H1a 1.3082  -.6345  .1882  .0799 Uiso calc C1. .. 1.00
  H1b 1.0770  -.6387  .2167  .0799 Uiso calc C1. .. 1.00
  H2a 1.2796  -.1823  .1854  .0655 Uiso calc C2. .. 1.00
  H2b 1.0437  -.1900  .2132  .0655 Uiso calc C2. .. 1.00
  H3a 1.0188  -.3972  .1390  .0649 Uiso calc C3. .. 1.00
  H3b  .7832  -.4075  .1667  .0649 Uiso calc C3. .. 1.00
  H4a  .9802  .0478  .1364  .0598 Uiso calc C4. .. 1.00
  H4b  .7398  .0337  .1633  .0598 Uiso calc C4. .. 1.00
  H5a  .7313  -.1706  .0889  .0631 Uiso calc C5. .. 1.00
  H5b  .4911  -.1860  .1158  .0631 Uiso calc C5. .. 1.00
  H6a  .6855  .2788  .0862  .0601 Uiso calc C6. .. 1.00
  H6b  .4449  .2630  .1130  .0601 Uiso calc C6. .. 1.00
  H7a  .4376  .0570  .0384  .0621 Uiso calc C7. .. 1.00
  H7b  .1970  .0410  .0652  .0621 Uiso calc C7. .. 1.00
  H8a  .3905  .5056  .0355  .0607 Uiso calc C8. .. 1.00
  H8b  .1502  .4899  .0624  .0607 Uiso calc C8. .. 1.00
  H9a  .1427  .2828  -.0120  .0594 Uiso calc C9. .. 1.00
  H9b  -.0979  .2686  .0149  .0594 Uiso calc C9. .. 1.00
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  .0960(10)
  .0647(10)  .0759(9)  -.0011(8)  -.0557(8)  .0046(8)
  C1  .0680(10)
  .0560(10)
  .0534(10)  -.0013(10)  -.0282(9)  .0024(9)
  C2  .0590(10)
  .0560(10)
  .0466(9)  .0017(9)  -.0176(8)  -.0008(8)
  C3  .0540(10)
  .0520(10)
  .0479(9)  -.0045(9)  -.0158(8)  .0034(8)
  C4  .0525(10)  .0510(10)
  .0490(9)  -.0041(9)  -.0152(8)  .0031(8)
  C5  .0540(10)
  .0510(10)
  .0473(9)  -.0007(9)  -.0168(8)  .0010(8)
  C6  .0540(10)
  .0480(10)
  .0471(10)  -.0008(8)  -.0163(8)  .0002(8)
  C7  .0540(10)
  .0490(10)
  .0462(9)  -.0031(9)  -.0148(8)  .0011(8)
  C8  .0530(10)
  .0490(10)
  .0475(10)  -.0032(8)  -.0155(8)  .0020(7)
  C9  .0550(10)
  .0490(10)
  .0442(10)  -.0019(8)  -.0159(8)  .0026(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C1 1_555 1_555 1.414(2) no
  C1 C2 1_555 1_555 1.496(3) no
  C2 C3 1_555 1_555 1.522(2) no
  C3 C4 1_555 1_555 1.519(2) no
  C4 C5 1_555 1_555 1.519(2) no
  C5 C6 1_555 1_555 1.515(2) no
  C6 C7 1_555 1_555 1.523(2) no
  C7 C8 1_555 1_555 1.518(3) no
  C8 C9 1_555 1_555 1.523(2) no
  C9 C9 1_555 3_565 1.521(4) no