#------------------------------------------------------------------------------
#$Date: 2022-09-14 21:32:59 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/01/4020184.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_4020184
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         'C7 H5 F2 O2, F6 Sb'
_chemical_formula_sum            'C7 H5 F8 O2 Sb'
_chemical_formula_weight         394.86
_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                100.161(2)
_cell_angle_beta                 95.705(2)
_cell_angle_gamma                108.593(2)
_cell_formula_units_Z            2
_cell_length_a                   6.7427(5)
_cell_length_b                   8.3135(6)
_cell_length_c                   10.9042(8)
_cell_measurement_temperature    123(2)
_cell_volume                     562.26(7)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    2.332
_cod_database_code               4020184
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 0.76541(2) 0.241335(19) 0.178099(13) 0.02682(6) Uani 1 1 d . . .
F1 F 0.8081(4) 0.3771(3) 0.34253(17) 0.0508(4) Uani 1 1 d . . .
F2 F 0.5283(3) 0.3015(2) 0.12806(16) 0.0414(4) Uani 1 1 d . . .
F3 F 0.9980(3) 0.1736(3) 0.22100(18) 0.0497(4) Uani 1 1 d . . .
F4 F 0.9371(3) 0.4343(2) 0.12688(17) 0.0433(4) Uani 1 1 d . . .
F5 F 0.5855(3) 0.0443(2) 0.2239(2) 0.0539(5) Uani 1 1 d . . .
F6 F 0.7273(3) 0.1085(2) 0.01149(14) 0.0354(3) Uani 1 1 d . . .
F7 F 0.5484(3) 0.3593(2) 0.88846(15) 0.0427(4) Uani 1 1 d . . .
F8 F -0.0726(3) 0.1632(3) 0.58199(16) 0.0538(5) Uani 1 1 d . . .
O1 O -0.0990(3) 0.1673(3) 0.81281(18) 0.0349(4) Uani 1 1 d . . .
H1 H -0.1531 0.1319 0.8735 0.052 Uiso 1 1 calc R . .
O2 O 0.1775(3) 0.2316(3) 0.95684(16) 0.0357(4) Uani 1 1 d . . .
H2 H 0.3085 0.2501 0.9642 0.054 Uiso 1 1 calc R . .
C1 C 0.2281(4) 0.2552(3) 0.7421(2) 0.0285(4) Uani 1 1 d . . .
C2 C 0.4509(4) 0.3221(3) 0.7671(2) 0.0327(5) Uani 1 1 d . . .
C3 C 0.5769(5) 0.3521(4) 0.6764(3) 0.0412(6) Uani 1 1 d . . .
H3 H 0.7272 0.3982 0.6981 0.049 Uiso 1 1 calc R . .
C4 C 0.4769(6) 0.3125(4) 0.5521(3) 0.0466(7) Uani 1 1 d . . .
H4 H 0.5610 0.3299 0.4874 0.056 Uiso 1 1 calc R . .
C5 C 0.2592(6) 0.2488(4) 0.5196(3) 0.0460(7) Uani 1 1 d . . .
H5 H 0.1936 0.2232 0.4339 0.055 Uiso 1 1 calc R . .
C6 C 0.1372(5) 0.2226(4) 0.6144(3) 0.0373(5) Uani 1 1 d . . .
C7 C 0.1020(4) 0.2187(3) 0.8405(2) 0.0289(4) Uani 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
Sb1 F4 1.8672(16) . ?
Sb1 F3 1.8723(17) . ?
Sb1 F2 1.8807(16) . ?
Sb1 F5 1.8832(18) . ?
Sb1 F1 1.8836(17) . ?
Sb1 F6 1.8985(15) . ?
F7 C2 1.354(3) . ?
F8 C6 1.328(3) . ?
O1 C7 1.271(3) . ?
O1 H1 0.8400 . ?
O2 C7 1.292(3) . ?
O2 H2 0.8400 . ?
C1 C2 1.405(4) . ?
C1 C6 1.406(4) . ?
C1 C7 1.448(3) . ?
C2 C3 1.371(4) . ?
C3 C4 1.386(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(4) . ?
C5 H5 0.9500 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 17620502
