#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/00/7100088.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_7100088
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504676a
_journal_year                    2005
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C11 H14 F6 O6 '
_chemical_formula_sum            'C11 H14 F6 O6'
_chemical_formula_weight         356.22
_chemical_melting_point          340
_chemical_name_common
Pentamethylene-(R,S)-(+-)-bis(3,3,3-trifluorolactate)
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.40(1)
_cell_length_b                   18.79(2)
_cell_length_c                   5.045(3)
_cell_measurement_temperature    120(1)
_cell_volume                     1460(2)
_diffrn_ambient_temperature      120(1)
_exptl_crystal_density_diffrn    1.62
_refine_diff_density_rms         0.078
_cod_original_formula_sum        'C11 H14 F6 O6 '
_cod_database_code               7100088
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.2811(3) 0.3574(3) 0.5961(10) 0.0508(14) Uani 1 1 d . . .
F2 F 0.2148(3) 0.3202(2) 0.2438(10) 0.0444(12) Uani 1 1 d . . .
F3 F 0.1427(2) 0.3433(2) 0.5998(9) 0.0433(13) Uani 1 1 d . . .
F4 F 0.1211(3) 0.1875(2) 0.5235(9) 0.0467(13) Uani 1 1 d . . .
F5 F 0.2007(3) 0.1712(2) 0.1766(11) 0.0538(15) Uani 1 1 d . . .
F6 F 0.2405(3) 0.1296(3) 0.5529(10) 0.0504(14) Uani 1 1 d . . .
O1 O 0.2792(3) 0.4673(3) 0.2542(10) 0.0348(14) Uani 1 1 d . . .
O2 O 0.1401(3) 0.4868(3) -0.0477(10) 0.0377(14) Uani 1 1 d . . .
O3 O 0.0590(3) 0.4126(3) 0.2018(11) 0.0332(13) Uani 1 1 d . . .
O4 O 0.0060(3) 0.1350(3) 0.1682(9) 0.0314(13) Uani 1 1 d . . .
O5 O 0.0551(3) 0.0423(3) -0.0682(10) 0.0388(15) Uani 1 1 d . . .
O6 O 0.1854(3) 0.0210(3) 0.2473(10) 0.0386(15) Uani 1 1 d . . .
C1 C 0.2092(5) 0.3657(4) 0.4443(18) 0.0355(19) Uani 1 1 d . . .
C2 C 0.1995(4) 0.4410(4) 0.3682(15) 0.033(2) Uani 1 1 d . . .
H2 H 0.1838 0.4696 0.5236 0.039 Uiso 1 1 calc R . .
C3 C 0.1291(5) 0.4493(4) 0.1487(17) 0.0313(19) Uani 1 1 d . . .
C4 C -0.0125(4) 0.4166(4) 0.0150(14) 0.0274(18) Uani 1 1 d . . .
H4 H 0.0093 0.4146 -0.1652 0.033 Uiso 1 1 calc R . .
H3 H -0.0436 0.4611 0.0377 0.033 Uiso 1 1 calc R . .
C5 C -0.0720(4) 0.3553(4) 0.0653(18) 0.036(2) Uani 1 1 d . . .
H5 H -0.124 0.3613 -0.0407 0.043 Uiso 1 1 calc R . .
H6 H -0.0891 0.3558 0.2503 0.043 Uiso 1 1 calc R . .
C6 C -0.0312(4) 0.2824(4) 0.0006(19) 0.037(2) Uani 1 1 d . . .
H7 H -0.0119 0.282 -0.1824 0.044 Uiso 1 1 calc R . .
H8 H 0.019 0.2747 0.1129 0.044 Uiso 1 1 calc R . .
C7 C -0.0956(5) 0.2233(4) 0.0434(17) 0.035(2) Uani 1 1 d . . .
H10 H -0.1133 0.2235 0.228 0.042 Uiso 1 1 calc R . .
H9 H -0.1468 0.2328 -0.0631 0.042 Uiso 1 1 calc R . .
C8 C -0.0621(5) 0.1513(4) -0.0244(16) 0.041(2) Uani 1 1 d . . .
H11 H -0.1083 0.1164 -0.014 0.049 Uiso 1 1 calc R . .
H12 H -0.0387 0.151 -0.2028 0.049 Uiso 1 1 calc R . .
C9 C 0.0572(5) 0.0827(4) 0.1245(16) 0.0321(19) Uani 1 1 d . . .
C10 C 0.1241(5) 0.0718(4) 0.3303(17) 0.031(2) Uani 1 1 d . . .
H13 H 0.0959 0.0547 0.4925 0.037 Uiso 1 1 calc R . .
C11 C 0.1713(5) 0.1399(5) 0.3905(17) 0.040(2) Uani 1 1 d . . .
H1 H 0.3105 0.4815 0.4205 0.065 Uiso 1 1 d . . .
H14 H 0.2139 0.0073 0.4226 0.065 Uiso 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C1 1.355(9) . no
F2 C1 1.328(9) . no
F3 C1 1.357(9) . no
F4 C11 1.360(9) . no
F5 C11 1.310(10) . no
F6 C11 1.358(9) . no
O1 C2 1.443(8) . no
O1 H1 1.003(5) . no
O2 C3 1.227(9) . no
O3 C3 1.308(8) . no
O3 C4 1.452(8) . no
O4 C9 1.281(8) . no
O4 C8 1.462(8) . no
O5 C9 1.234(9) . no
O6 C10 1.406(8) . no
O6 H14 1.021(5) . no
C1 C2 1.474(10) . no
C2 C3 1.558(10) . no
C2 H2 0.98 . no
C4 C5 1.493(10) . no
C4 H4 0.97 . no
C4 H3 0.97 . no
C5 C6 1.543(10) . no
C5 H5 0.97 . no
C5 H6 0.97 . no
C6 C7 1.504(10) . no
C6 H7 0.97 . no
C6 H8 0.97 . no
C7 C8 1.488(10) . no
C7 H10 0.97 . no
C7 H9 0.97 . no
C8 H11 0.97 . no
C8 H12 0.97 . no
C9 C10 1.477(11) . no
C10 C11 1.504(11) . no
C10 H13 0.98 . no
