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#$Date: 2022-09-14 23:33:16 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/01/4020181.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_4020181
loop_
_publ_author_name
'S. V. Lindeman'
'I. S. Neretin'
'M. G. Davlieva'
'J. K. Kochi'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3263
_journal_page_last               3266
_journal_paper_doi               10.1021/jo047847o
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C10 H13 O2, F6 Sb'
_chemical_formula_sum            'C10 H13 F6 O2 Sb'
_chemical_formula_weight         400.95
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.1320(10)
_cell_angle_beta                 81.7380(10)
_cell_angle_gamma                82.5820(10)
_cell_formula_units_Z            2
_cell_length_a                   5.4679(4)
_cell_length_b                   10.7485(8)
_cell_length_c                   11.6878(8)
_cell_measurement_temperature    123(2)
_cell_volume                     674.09(8)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.975
_cod_database_code               4020181
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
Sb1 Sb 0.37151(3) 0.685278(13) 0.688162(12) 0.02759(6) Uani 1 1 d . . .
F1 F 0.6244(4) 0.7282(2) 0.7639(2) 0.0593(5) Uani 1 1 d . . .
F2 F 0.1282(4) 0.6412(2) 0.6079(2) 0.0613(6) Uani 1 1 d . . .
F3 F 0.1987(4) 0.84625(17) 0.7137(2) 0.0531(5) Uani 1 1 d . . .
F4 F 0.5573(4) 0.52562(17) 0.65632(18) 0.0502(4) Uani 1 1 d . . .
F5 F 0.5370(4) 0.7408(2) 0.54728(18) 0.0647(6) Uani 1 1 d . . .
F6 F 0.2168(4) 0.6238(2) 0.82566(17) 0.0577(5) Uani 1 1 d . . .
C1 C 0.2297(4) 0.7634(2) 0.25683(18) 0.0256(4) Uani 1 1 d . . .
C2 C 0.3494(5) 0.8701(2) 0.2727(2) 0.0299(5) Uani 1 1 d . . .
C3 C 0.5380(5) 0.8964(2) 0.1869(2) 0.0337(5) Uani 1 1 d . . .
H3 H 0.6253 0.9652 0.1978 0.047(9) Uiso 1 1 calc R . .
C4 C 0.6050(5) 0.8271(2) 0.0859(2) 0.0317(5) Uani 1 1 d . . .
C5 C 0.4769(5) 0.7254(2) 0.0704(2) 0.0310(5) Uani 1 1 d . . .
H5 H 0.5185 0.6785 0.0005 0.035(8) Uiso 1 1 calc R . .
C6 C 0.2920(4) 0.6913(2) 0.15352(19) 0.0268(4) Uani 1 1 d . . .
C7 C 0.2858(6) 0.9545(2) 0.3772(2) 0.0397(6) Uani 1 1 d . . .
H7A H 0.1325 1.0109 0.3708 0.045(9) Uiso 1 1 calc R . .
H7B H 0.4224 1.0042 0.3817 0.066(12) Uiso 1 1 calc R . .
H7C H 0.2612 0.9034 0.4470 0.041(9) Uiso 1 1 calc R . .
C8 C 0.8066(6) 0.8604(3) -0.0058(3) 0.0447(6) Uani 1 1 d . . .
H8A H 0.8086 0.8104 -0.0754 0.067 Uiso 0.50 1 calc PR . .
H8B H 0.9681 0.8428 0.0222 0.067 Uiso 0.50 1 calc PR . .
H8C H 0.7752 0.9498 -0.0242 0.067 Uiso 0.50 1 calc PR . .
H8D H 0.8927 0.9249 0.0238 0.067 Uiso 0.50 1 calc PR . .
H8E H 0.7332 0.8925 -0.0738 0.067 Uiso 0.50 1 calc PR . .
H8F H 0.9260 0.7855 -0.0274 0.067 Uiso 0.50 1 calc PR . .
C9 C 0.1540(5) 0.5842(2) 0.1261(2) 0.0354(5) Uani 1 1 d . . .
H9A H 0.1841 0.5680 0.0427 0.052(10) Uiso 1 1 calc R . .
H9B H -0.0250 0.6067 0.1510 0.055(10) Uiso 1 1 calc R . .
H9C H 0.2138 0.5085 0.1671 0.053(10) Uiso 1 1 calc R . .
C10 C 0.0398(5) 0.7287(2) 0.3460(2) 0.0298(4) Uani 1 1 d . . .
O1 O 0.0143(4) 0.61483(17) 0.37625(16) 0.0399(4) Uani 1 1 d . . .
H1 H 0.1538 0.5705 0.3652 0.064(12) Uiso 1 1 calc R . .
O2 O -0.1205(4) 0.81325(18) 0.39930(17) 0.0400(4) Uani 1 1 d . . .
H2 H -0.2147 0.7796 0.4504 0.056(11) Uiso 1 1 calc R . .
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
Sb1 F2 1.8462(18) . ?
Sb1 F1 1.8538(18) . ?
Sb1 F6 1.8591(19) . ?
Sb1 F3 1.8677(17) . ?
Sb1 F5 1.8890(19) . ?
Sb1 F4 1.8912(17) . ?
C1 C2 1.419(3) . ?
C1 C6 1.420(3) . ?
C1 C10 1.443(3) . ?
C2 C3 1.385(4) . ?
C2 C7 1.505(3) . ?
C3 C4 1.384(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(3) . ?
C4 C8 1.497(4) . ?
C5 C6 1.380(3) . ?
C5 H5 0.9500 . ?
C6 C9 1.518(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 H8D 0.9800 . ?
C8 H8E 0.9800 . ?
C8 H8F 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 O2 1.280(3) . ?
C10 O1 1.288(3) . ?
O1 H1 0.8400 . ?
O2 H2 0.8400 . ?
