#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2009004.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_2009004
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  1685
_journal_page_last  1687
_publ_section_title
;
1,10-Decanediol
;
loop_
_publ_author_name
  'Nakamura,  Naotake'
  'Sato,  Taketoshi'
_chemical_name_common  1,10-decanediol
_chemical_formula_moiety  'C10 H22 O2 '
_chemical_formula_sum  'C10 H22 O2 '
_chemical_formula_weight  174.28
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/a'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  1/2-x,1/2+y,-z
  -x,-y,-z
  1/2+x,1/2-y,z
_cell_length_a  21.148(2)
_cell_length_b  5.160(2)
_cell_length_c  4.9400(10)
_cell_angle_alpha  90.0
_cell_angle_beta  96.690(10)
_cell_angle_gamma  90.0
_cell_volume  535.4(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  298.2
_exptl_crystal_density_diffrn  1.081
_exptl_crystal_density_meas  1.089
_diffrn_ambient_temperature  298.2
(Molecular Structure Corporation, 1995)
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  .76765(5)  .5449(2)  .0957(2)  .0716(3) Uani d . . 1.00
  C1  .81947(6)  .5870(3)  .3006(3)  .0515(4) Uani d . . 1.00
  C2  .84505(6)  .3296(2)  .4061(3)  .0459(4) Uani d . . 1.00
  C3  .90210(6)  .3581(2)  .6229(3)  .0452(3) Uani d . . 1.00
  C4  .92871(6)  .1004(2)  .7324(2)  .0446(4) Uani d . . 1.00
  C5  .98651(6)  .1285(2)  .9454(3)  .0451(4) Uani d . . 1.00
  H01  .7512  .7101  .0305  .0838 Uiso calc O1. .. 1.00
  H1a  .8526  .6835  .2291  .0660 Uiso calc C1. .. 1.00
  H1b  .8058  .6860  .4486  .0660 Uiso calc C1. .. 1.00
  H2a  .8579  .2279  .2587  .0566 Uiso calc C2. .. 1.00
  H2b  .8125  .2342  .4838  .0566 Uiso calc C2. .. 1.00
  H3a  .9348  .4507  .5449  .0534 Uiso calc C3. .. 1.00
  H3b  .8895  .4586  .7699  .0534 Uiso calc C3. .. 1.00
  H4a  .9405  -.0023  .5850  .0541 Uiso calc C4. .. 1.00
  H4b  .8962  .0085  .8139  .0541 Uiso calc C4. .. 1.00
  H5a 1.0194  .2212  .8655  .0546 Uiso calc C5. .. 1.00
  H5b  .9751  .2313 1.0945  .0546 Uiso calc C5. .. 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  .0740(7)  .0448(6)  .0831(8)  .0043(5)  -.0461(6)  -.0014(5)
  C1  .0501(7)  .0400(7)  .0583(8)  .0036(5)  -.0199(6)  -.0030(6)
  C2  .0440(6)  .0378(7)  .0518(8)  .0005(4)  -.0117(5)  .0010(5)
  C3  .0457(7)  .0372(7)  .0488(7)  .0035(5)  -.0113(5)  -.0015(5)
  C4  .0453(7)  .0369(7)  .0478(7)  .0019(5)  -.0108(5)  -.0015(5)
  C5  .0460(7)  .0354(7)  .0496(8)  .0029(5)  -.0124(5)  -.0003(5)
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 1.4190(10)
  yes
  C1 C2 1_555 1_555 1.504(2) yes
  C2 C3 1_555 1_555 1.524(2) yes
  C3 C4 1_555 1_555 1.519(2) yes
  C4 C5 1_555 1_555 1.5240(10)
  yes
  C5 C5 1_555 3_757 1.518(2) yes