#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/01/4020183.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_4020183
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         'C6 H13 O2, F6 Sb'
_chemical_formula_sum            'C6 H13 F6 O2 Sb'
_chemical_formula_weight         352.91
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.330(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.943(2)
_cell_length_b                   8.1333(7)
_cell_length_c                   12.6599(11)
_cell_measurement_temperature    123(2)
_cell_volume                     2377.6(4)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.972
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020183
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.08287(3) 0.27682(12) 0.06159(6) 0.0384(3) Uani 1 1 d . . .
F1 F 0.0727(2) 0.0582(7) 0.0125(5) 0.0757(18) Uani 1 1 d . . .
F2 F 0.0916(2) 0.4963(6) 0.1047(5) 0.0681(14) Uani 1 1 d . . .
F3 F 0.1194(4) 0.2058(9) 0.2028(7) 0.111(3) Uani 1 1 d . . .
F4 F 0.0098(3) 0.2690(7) 0.0832(10) 0.105(4) Uani 1 1 d . . .
F5 F 0.0454(2) 0.3472(7) -0.0805(4) 0.0800(16) Uani 1 1 d . . .
F6 F 0.1522(3) 0.2881(8) 0.0216(8) 0.099(2) Uani 1 1 d . . .
Sb2 Sb 0.58243(3) 0.28074(10) 0.51988(5) 0.0345(2) Uani 1 1 d . . .
F7 F 0.5782(2) 0.0624(6) 0.5667(4) 0.0641(14) Uani 1 1 d . . .
F8 F 0.5084(3) 0.2644(6) 0.4294(9) 0.088(3) Uani 1 1 d . . .
F9 F 0.6549(2) 0.2926(8) 0.6129(8) 0.093(2) Uani 1 1 d . . .
F10 F 0.54929(18) 0.3471(6) 0.6329(4) 0.0581(11) Uani 1 1 d . . .
F11 F 0.6116(4) 0.2109(8) 0.4040(6) 0.093(2) Uani 1 1 d . . .
F12 F 0.5868(2) 0.5037(6) 0.4837(4) 0.0719(15) Uani 1 1 d . . .
O1 O 0.4529(3) 0.2324(6) 0.6665(7) 0.0456(18) Uani 1 1 d . . .
H1 H 0.4782 0.2932 0.6519 0.068 Uiso 1 1 calc R . .
O2 O 0.45002(19) 0.4468(6) 0.7639(4) 0.0480(12) Uani 1 1 d . . .
H2 H 0.4322 0.4845 0.8075 0.072 Uiso 1 1 calc R . .
C1 C 0.4314(3) 0.3026(8) 0.7339(7) 0.0385(15) Uani 1 1 d . . .
C2 C 0.3865(3) 0.2175(10) 0.7701(8) 0.0403(18) Uani 1 1 d . . .
H2A H 0.3887 0.2507 0.8463 0.048 Uiso 1 1 calc R . .
H2B H 0.3938 0.0977 0.7700 0.048 Uiso 1 1 calc R . .
C3 C 0.3248(5) 0.2538(7) 0.6970(11) 0.040(3) Uani 1 1 d . . .
C4 C 0.3160(4) 0.2137(12) 0.5811(9) 0.056(2) Uani 1 1 d . . .
H4A H 0.3358 0.2953 0.5469 0.085 Uiso 1 1 calc R . .
H4B H 0.2745 0.2146 0.5444 0.085 Uiso 1 1 calc R . .
H4C H 0.3319 0.1043 0.5744 0.085 Uiso 1 1 calc R . .
C5 C 0.2822(3) 0.1521(14) 0.7472(8) 0.079(3) Uani 1 1 d . . .
H5A H 0.2838 0.0359 0.7278 0.119 Uiso 1 1 calc R . .
H5B H 0.2426 0.1933 0.7180 0.119 Uiso 1 1 calc R . .
H5C H 0.2935 0.1639 0.8271 0.119 Uiso 1 1 calc R . .
C6 C 0.3094(3) 0.4356(10) 0.7084(7) 0.067(2) Uani 1 1 d . . .
H6A H 0.3350 0.5056 0.6788 0.101 Uiso 1 1 calc R . .
H6B H 0.3145 0.4617 0.7860 0.101 Uiso 1 1 calc R . .
H6C H 0.2691 0.4551 0.6679 0.101 Uiso 1 1 calc R . .
O3 O 0.0500(3) 0.7702(7) 0.2100(7) 0.053(2) Uani 1 1 d . . .
H3 H 0.0256 0.7067 0.1704 0.080 Uiso 1 1 calc R . .
O4 O 0.05070(18) 0.5576(6) 0.3116(4) 0.0523(13) Uani 1 1 d . . .
H4 H 0.0672 0.5213 0.3742 0.078 Uiso 1 1 calc R . .
C7 C 0.0703(3) 0.7059(10) 0.3003(8) 0.0435(15) Uani 1 1 d . . .
C8 C 0.1137(3) 0.7856(11) 0.3871(9) 0.046(2) Uani 1 1 d . . .
H8A H 0.1082 0.7503 0.4585 0.055 Uiso 1 1 calc R . .
H8B H 0.1074 0.9059 0.3811 0.055 Uiso 1 1 calc R . .
C9 C 0.1785(5) 0.7480(7) 0.3860(10) 0.036(3) Uani 1 1 d . . .
C10 C 0.1859(5) 0.7889(13) 0.2716(11) 0.072(3) Uani 1 1 d . . .
H10A H 0.2272 0.7894 0.2744 0.108 Uiso 1 1 calc R . .
H10B H 0.1693 0.8975 0.2488 0.108 Uiso 1 1 calc R . .
H10C H 0.1659 0.7059 0.2190 0.108 Uiso 1 1 calc R . .
C11 C 0.2151(3) 0.8546(15) 0.4702(9) 0.093(4) Uani 1 1 d . . .
H11A H 0.2556 0.8425 0.4691 0.139 Uiso 1 1 calc R . .
H11B H 0.2109 0.8230 0.5424 0.139 Uiso 1 1 calc R . .
H11C H 0.2031 0.9693 0.4552 0.139 Uiso 1 1 calc R . .
C12 C 0.1913(3) 0.5665(10) 0.4071(8) 0.068(2) Uani 1 1 d . . .
H12A H 0.2317 0.5445 0.4082 0.102 Uiso 1 1 calc R . .
H12B H 0.1656 0.5018 0.3488 0.102 Uiso 1 1 calc R . .
H12C H 0.1848 0.5361 0.4778 0.102 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 F4 1.841(7) . ?
Sb1 F6 1.860(7) . ?
Sb1 F3 1.862(8) . ?
Sb1 F2 1.862(5) . ?
Sb1 F5 1.874(5) . ?
Sb1 F1 1.878(5) . ?
Sb2 F9 1.823(6) . ?
Sb2 F8 1.843(7) . ?
Sb2 F11 1.872(7) . ?
Sb2 F12 1.880(5) . ?
Sb2 F7 1.883(5) . ?
Sb2 F10 1.889(4) . ?
O1 C1 1.245(11) . ?
O1 H1 0.8400 . ?
O2 C1 1.276(8) . ?
O2 H2 0.8400 . ?
C1 C2 1.450(10) . ?
C2 C3 1.551(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.462(16) . ?
C3 C6 1.540(10) . ?
C3 C5 1.573(13) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O3 C7 1.234(12) . ?
O3 H3 0.8400 . ?
O4 C7 1.315(9) . ?
O4 H4 0.8400 . ?
C7 C8 1.451(11) . ?
C8 C9 1.584(12) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C11 1.470(13) . ?
C9 C12 1.517(10) . ?
C9 C10 1.541(16) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 17620473
