#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/00/7100091.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_7100091
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b504676a
_journal_year                    2005
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C14 H20 F6 O6 '
_chemical_formula_sum            'C14 H20 F6 O6'
_chemical_formula_weight         398.30
_chemical_melting_point          358
_chemical_name_common
Octamethylene-(R,S)-(+-)-bis(3,3,3-trifluorolactate)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                72.489(7)
_cell_angle_beta                 89.576(15)
_cell_angle_gamma                85.41(2)
_cell_formula_units_Z            2
_cell_length_a                   5.1196(11)
_cell_length_b                   10.895(3)
_cell_length_c                   17.165(4)
_cell_measurement_temperature    120(1)
_cell_volume                     910.0(4)
_diffrn_ambient_temperature      120(1)
_exptl_crystal_density_diffrn    1.454
_refine_diff_density_rms         0.124
_cod_original_formula_sum        'C14 H20 F6 O6 '
_cod_database_code               7100091
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.7267(8) -1.0763(4) 1.32323(19) 0.0595(11) Uani 1 1 d . . .
F2 F 0.3573(8) -0.9657(4) 1.2822(2) 0.0576(10) Uani 1 1 d . . .
F3 F 0.7051(7) -0.9193(3) 1.21214(18) 0.0467(9) Uani 1 1 d . . .
F4 F 0.2051(10) -0.5137(4) 1.1912(2) 0.0707(13) Uani 1 1 d . . .
F5 F -0.1610(9) -0.5811(4) 1.2395(2) 0.0663(12) Uani 1 1 d . . .
F6 F 0.1981(9) -0.6705(3) 1.3019(2) 0.0572(11) Uani 1 1 d . . .
O1 O 0.4272(7) -1.2225(3) 1.2659(2) 0.0327(9) Uani 1 1 d . . .
O2 O 0.1176(7) -1.1036(3) 1.13930(18) 0.0308(8) Uani 1 1 d . . .
O3 O 0.3902(7) -0.9485(3) 1.09171(18) 0.0292(8) Uani 1 1 d . . .
O4 O -0.0400(7) -0.3395(3) 1.2575(2) 0.0394(9) Uani 1 1 d . . .
O5 O -0.3415(7) -0.4445(3) 1.38232(18) 0.0296(8) Uani 1 1 d . . .
O6 O -0.0259(6) -0.6041(3) 1.43611(17) 0.0236(7) Uani 1 1 d . . .
C1 C 0.5770(12) -1.0172(5) 1.2568(3) 0.0374(13) Uani 1 1 d . . .
C2 C 0.5216(10) -1.1124(4) 1.2114(3) 0.0271(10) Uani 1 1 d . . .
H2 H 0.6842 -1.1373 1.1875 0.032 Uiso 1 1 calc R . .
C3 C 0.3155(9) -1.0546(4) 1.1435(2) 0.0239(9) Uani 1 1 d . . .
C4 C 0.2074(11) -0.8833(4) 1.0235(3) 0.0313(11) Uani 1 1 d . . .
H4 H 0.0371 -0.8635 1.0439 0.038 Uiso 1 1 calc R . .
H3 H 0.1865 -0.9379 0.989 0.038 Uiso 1 1 calc R . .
C5 C 0.3243(11) -0.7615(5) 0.9764(3) 0.0331(12) Uani 1 1 d . . .
H5 H 0.2178 -0.7203 0.9276 0.04 Uiso 1 1 calc R . .
H6 H 0.4978 -0.7838 0.9591 0.04 Uiso 1 1 calc R . .
C6 C 0.3463(12) -0.6651(5) 1.0241(3) 0.0349(12) Uani 1 1 d . . .
H8 H 0.1719 -0.6365 1.0374 0.042 Uiso 1 1 calc R . .
H7 H 0.4412 -0.7077 1.075 0.042 Uiso 1 1 calc R . .
C7 C 0.4855(11) -0.5485(4) 0.9767(3) 0.0338(12) Uani 1 1 d . . .
H9 H 0.3888 -0.5057 0.9261 0.041 Uiso 1 1 calc R . .
H10 H 0.6583 -0.5777 0.9625 0.041 Uiso 1 1 calc R . .
C8 C 0.0743(13) -0.5578(6) 1.2604(3) 0.0439(14) Uani 1 1 d . . .
C9 C 0.0570(10) -0.4596(4) 1.3082(3) 0.0288(10) Uani 1 1 d . . .
H12 H 0.2318 -0.4531 1.3288 0.035 Uiso 1 1 calc R . .
C10 C -0.1282(9) -0.5013(4) 1.3801(2) 0.0221(9) Uani 1 1 d . . .
C11 C -0.1891(9) -0.6579(4) 1.5075(2) 0.0236(10) Uani 1 1 d . . .
H13 H -0.2836 -0.5878 1.5225 0.028 Uiso 1 1 calc R . .
H14 H -0.0771 -0.7071 1.5535 0.028 Uiso 1 1 calc R . .
C12 C -0.3815(9) -0.7437(4) 1.4897(3) 0.0263(10) Uani 1 1 d . . .
H15 H -0.5092 -0.6907 1.4497 0.032 Uiso 1 1 calc R . .
H16 H -0.4747 -0.7822 1.5394 0.032 Uiso 1 1 calc R . .
C13 C -0.2592(9) -0.8520(4) 1.4578(3) 0.0265(10) Uani 1 1 d . . .
H17 H -0.3975 -0.9024 1.4489 0.032 Uiso 1 1 calc R . .
H18 H -0.1813 -0.8133 1.4053 0.032 Uiso 1 1 calc R . .
C14 C -0.0506(9) -0.9428(4) 1.5142(2) 0.0255(10) Uani 1 1 d . . .
H19 H 0.0959 -0.8941 1.5188 0.031 Uiso 1 1 calc R . .
H20 H -0.1232 -0.9752 1.5682 0.031 Uiso 1 1 calc R . .
H1 H 0.5805 -1.2891 1.2778 0.03 Uiso 1 1 d . . .
H11 H -0.0043 -0.2502 1.2387 0.037 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 1.340(6) . no
F2 C1 1.345(7) . no
F3 C1 1.330(6) . no
F4 C8 1.336(6) . no
F5 C8 1.324(8) . no
F6 C8 1.331(7) . no
O1 C2 1.400(5) . no
O1 H1 1.003(3) . no
O2 C3 1.194(6) . no
O3 C3 1.312(5) . no
O3 C4 1.469(5) . no
O4 C9 1.391(5) . no
O4 H11 0.961(3) . no
O5 C10 1.218(6) . no
O6 C10 1.311(5) . no
O6 C11 1.475(5) . no
C1 C2 1.517(7) . no
C2 C3 1.529(6) . no
C2 H2 0.98 . no
C4 C5 1.498(6) . no
C4 H4 0.97 . no
C4 H3 0.97 . no
C5 C6 1.525(7) . no
C5 H5 0.97 . no
C5 H6 0.97 . no
C6 C7 1.516(6) . no
C6 H8 0.97 . no
C6 H7 0.97 . no
C7 C7 1.523(9) 2_647 no
C7 H9 0.97 . no
C7 H10 0.97 . no
C8 C9 1.530(7) . no
C9 C10 1.531(6) . no
C9 H12 0.98 . no
C11 C12 1.504(6) . no
C11 H13 0.97 . no
C11 H14 0.97 . no
C12 C13 1.533(6) . no
C12 H15 0.97 . no
C12 H16 0.97 . no
C13 C14 1.526(6) . no
C13 H17 0.97 . no
C13 H18 0.97 . no
C14 C14 1.522(9) 2_538 no
C14 H19 0.97 . no
C14 H20 0.97 . no
