#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202631.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_2202631
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o962
_journal_page_last  o963
_publ_section_title
;
E-3-hexene-1,6-diol dibenzoate
;
loop_
_publ_author_name
  'Clark, J. Caleb'
  'Talele, Tanaji'
  'McLaughlin, Mark L.'
  'Fronczek, Frank R.'
_chemical_formula_moiety  'C20 H20 O4'
_chemical_formula_sum  'C20 H20 O4'
_chemical_formula_weight  324.36
_symmetry_cell_setting  'Triclinic'
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  6.829(3)
_cell_length_b  7.508(2)
_cell_length_c  9.460(4)
_cell_angle_alpha  67.424(17)
_cell_angle_beta  81.663(15)
_cell_angle_gamma  71.322(16)
_cell_volume  424.1(3)
_cell_formula_units_Z  1
_cell_measurement_temperature  100
_exptl_crystal_density_diffrn  1.270
_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 0.11730(10) 0.70498(11) 0.12298(8) 0.02549(17) Uani d . 1 . . O
  O2 -0.22346(11) 0.81072(11) 0.17281(8) 0.02958(19) Uani d . 1 . . O
  C1 0.43531(15) 0.47590(14) 0.46947(11) 0.0250(2) Uani d . 1 . . C
  H1 0.3689 0.3797 0.5361 0.030 Uiso calc R 1 . . H
  C2 0.38650(15) 0.56267(15) 0.30258(11) 0.0253(2) Uani d . 1 . . C
  H2A 0.4299 0.4536 0.2603 0.030 Uiso calc R 1 . . H
  H2B 0.4647 0.6609 0.2465 0.030 Uiso calc R 1 . . H
  C3 0.15700(14) 0.66633(15) 0.27988(11) 0.0241(2) Uani d . 1 . . C
  H3A 0.0760 0.5787 0.3515 0.029 Uiso calc R 1 . . H
  H3B 0.1178 0.7943 0.2987 0.029 Uiso calc R 1 . . H
  C4 -0.08221(14) 0.77226(14) 0.08580(11) 0.0226(2) Uani d . 1 . . C
  C5 -0.10756(14) 0.79355(13) -0.07446(11) 0.0227(2) Uani d . 1 . . C
  C6 -0.30669(15) 0.86558(15) -0.13057(12) 0.0263(2) Uani d . 1 . . C
  H6 -0.4226 0.8959 -0.0660 0.032 Uiso calc R 1 . . H
  C7 -0.33613(17) 0.89324(15) -0.28083(12) 0.0291(2) Uani d . 1 . . C
  H7 -0.4718 0.9449 -0.3196 0.035 Uiso calc R 1 . . H
  C8 -0.16690(17) 0.84526(15) -0.37391(12) 0.0302(2) Uani d . 1 . . C
  H8 -0.1869 0.8639 -0.4765 0.036 Uiso calc R 1 . . H
  C9 0.03194(17) 0.77001(16) -0.31778(12) 0.0297(2) Uani d . 1 . . C
  H9 0.1473 0.7358 -0.3816 0.036 Uiso calc R 1 . . H
  C10 0.06215(15) 0.74486(15) -0.16834(12) 0.0262(2) Uani d . 1 . . C
  H10 0.1981 0.6946 -0.1302 0.031 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 0.0179(3) 0.0336(4) 0.0233(3) -0.0050(3) -0.0009(2) -0.0104(3)
  O2 0.0215(4) 0.0377(4) 0.0268(4) -0.0053(3) 0.0022(3) -0.0124(3)
  C1 0.0202(4) 0.0246(4) 0.0279(5) -0.0047(3) -0.0003(3) -0.0085(4)
  C2 0.0202(4) 0.0283(5) 0.0269(5) -0.0061(4) -0.0005(3) -0.0101(4)
  C3 0.0208(4) 0.0276(5) 0.0224(5) -0.0053(3) -0.0011(3) -0.0087(4)
  C4 0.0183(4) 0.0222(4) 0.0256(5) -0.0054(3) -0.0003(3) -0.0072(3)
  C5 0.0218(4) 0.0202(4) 0.0247(5) -0.0053(3) -0.0007(3) -0.0071(3)
  C6 0.0220(5) 0.0257(5) 0.0304(5) -0.0044(4) -0.0013(4) -0.0111(4)
  C7 0.0277(5) 0.0271(5) 0.0328(5) -0.0053(4) -0.0072(4) -0.0109(4)
  C8 0.0381(6) 0.0270(5) 0.0262(5) -0.0093(4) -0.0037(4) -0.0094(4)
  C9 0.0305(5) 0.0300(5) 0.0280(5) -0.0073(4) 0.0037(4) -0.0125(4)
  C10 0.0226(5) 0.0254(5) 0.0280(5) -0.0048(4) 0.0003(4) -0.0090(4)
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 C4 . 1.3405(13) y
  O1 C3 . 1.4479(13) y
  O2 C4 . 1.2104(12) y
  C1 C1 2_666 1.326(2) y
  C1 C2 . 1.5006(15) ?
  C1 H1 . 0.95 ?
  C2 C3 . 1.5153(15) ?
  C2 H2A . 0.99 ?
  C2 H2B . 0.99 ?
  C3 H3A . 0.99 ?
  C3 H3B . 0.99 ?
  C4 C5 . 1.4920(15) ?
  C5 C6 . 1.3933(14) ?
  C5 C10 . 1.3946(14) ?
  C6 C7 . 1.3905(15) ?
  C6 H6 . 0.95 ?
  C7 C8 . 1.3865(16) ?
  C7 H7 . 0.95 ?
  C8 C9 . 1.3901(16) ?
  C8 H8 . 0.95 ?
  C9 C10 . 1.3898(15) ?
  C9 H9 . 0.95 ?
  C10 H10 . 0.95 ?