#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/06/7100625.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_7100625
loop_
_publ_author_name
'Darren Johnson'
'Orion B. Berryman'
'Fraser Hol'
_publ_section_title
;
Anion-pi Interaction Augments Halide Binding in
Solution
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b511570a
_journal_year                    2006
_chemical_formula_sum            'C19 H12 F5 N O2 S'
_chemical_formula_weight         413.36
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.125(2)
_cell_angle_beta                 112.783(2)
_cell_angle_gamma                101.426(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0547(11)
_cell_length_b                   10.2933(12)
_cell_length_c                   10.4106(13)
_cell_measurement_temperature    153(2)
_cell_volume                     854.95(18)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.606
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7100625
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
S1 S 0.26048(17) 0.48432(15) 0.29985(15) 0.0302(4) Uani 1 1 d . . .
O1 O 0.4365(5) 0.5456(4) 0.3609(4) 0.0410(11) Uani 1 1 d . . .
O2 O 0.1515(5) 0.5649(4) 0.2381(4) 0.0361(10) Uani 1 1 d . . .
N1 N 0.2293(5) 0.4321(5) 0.4311(5) 0.0303(11) Uani 1 1 d . . .
H1N H 0.3363 0.4377 0.5158 0.036 Uiso 1 1 d R . .
F1 F 0.2766(4) 0.1100(4) 0.4559(4) 0.0474(10) Uani 1 1 d . . .
F2 F 0.5587(4) 0.0804(4) 0.6554(4) 0.0538(11) Uani 1 1 d . . .
F3 F 0.6719(4) 0.2079(4) 0.9330(4) 0.0570(11) Uani 1 1 d . . .
F4 F 0.5021(5) 0.3670(4) 1.0103(3) 0.0525(11) Uani 1 1 d . . .
F5 F 0.2236(4) 0.4026(4) 0.8116(4) 0.0442(9) Uani 1 1 d . . .
C1 C 0.1124(9) -0.0123(6) -0.1528(7) 0.0471(17) Uani 1 1 d . . .
H1A H -0.0079 -0.0513 -0.2074 0.071 Uiso 1 1 calc R . .
H1B H 0.1622 -0.0806 -0.1078 0.071 Uiso 1 1 calc R . .
H1C H 0.1616 0.0159 -0.2172 0.071 Uiso 1 1 calc R . .
C2 C 0.1450(8) 0.1092(6) -0.0392(6) 0.0349(14) Uani 1 1 d . . .
C3 C 0.2750(8) 0.1353(7) 0.0965(7) 0.0425(16) Uani 1 1 d . . .
H3 H 0.3415 0.0734 0.1175 0.051 Uiso 1 1 calc R . .
C4 C 0.3103(7) 0.2473(6) 0.2007(6) 0.0346(14) Uani 1 1 d . . .
H4 H 0.4003 0.2635 0.2920 0.042 Uiso 1 1 calc R . .
C5 C 0.2102(7) 0.3368(6) 0.1688(6) 0.0291(13) Uani 1 1 d . . .
C6 C 0.0784(7) 0.3128(6) 0.0364(6) 0.0289(13) Uani 1 1 d . . .
H6 H 0.0105 0.3738 0.0154 0.035 Uiso 1 1 calc R . .
C7 C 0.0477(7) 0.1989(6) -0.0646(6) 0.0343(14) Uani 1 1 d . . .
H7 H -0.0439 0.1814 -0.1551 0.041 Uiso 1 1 calc R . .
C8 C 0.0761(6) 0.3556(5) 0.4227(6) 0.0267(13) Uani 1 1 d . . .
C9 C -0.0751(7) 0.3649(6) 0.3242(6) 0.0323(14) Uani 1 1 d . . .
H9 H -0.0781 0.4204 0.2573 0.039 Uiso 1 1 calc R . .
C10 C -0.2216(7) 0.2929(6) 0.3239(6) 0.0360(15) Uani 1 1 d . . .
H10 H -0.3249 0.2992 0.2561 0.043 Uiso 1 1 calc R . .
C11 C -0.2202(7) 0.2130(6) 0.4191(6) 0.0380(15) Uani 1 1 d . . .
H11 H -0.3216 0.1651 0.4186 0.046 Uiso 1 1 calc R . .
C12 C -0.0708(7) 0.2024(6) 0.5160(6) 0.0364(15) Uani 1 1 d . . .
H12 H -0.0701 0.1461 0.5818 0.044 Uiso 1 1 calc R . .
C13 C 0.0793(7) 0.2720(6) 0.5197(6) 0.0299(13) Uani 1 1 d . . .
C14 C 0.2410(3) 0.2553(4) 0.6304(3) 0.0220(11) Uani 1 1 d GU . .
C15 C 0.3272(4) 0.1729(4) 0.5901(3) 0.0339(14) Uani 1 1 d GU . .
C16 C 0.4726(4) 0.1569(4) 0.6918(4) 0.0389(15) Uani 1 1 d GU . .
C17 C 0.5319(4) 0.2233(4) 0.8339(3) 0.0395(15) Uani 1 1 d GU . .
C18 C 0.4457(4) 0.3057(4) 0.8742(3) 0.0365(15) Uani 1 1 d GU . .
C19 C 0.3002(4) 0.3217(4) 0.7725(4) 0.0352(14) Uani 1 1 d GU . .
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
S1 O2 1.428(4) . ?
S1 O1 1.435(4) . ?
S1 N1 1.630(5) . ?
S1 C5 1.762(6) . ?
N1 C8 1.417(7) . ?
F1 C15 1.320(4) . ?
F2 C16 1.331(4) . ?
F3 C17 1.343(4) . ?
F4 C18 1.325(4) . ?
F5 C19 1.306(4) . ?
C1 C2 1.505(8) . ?
C2 C7 1.379(8) . ?
C2 C3 1.395(9) . ?
C3 C4 1.372(8) . ?
C4 C5 1.398(8) . ?
C5 C6 1.382(7) . ?
C6 C7 1.377(8) . ?
C8 C9 1.387(7) . ?
C8 C13 1.401(7) . ?
C9 C10 1.384(8) . ?
C10 C11 1.361(8) . ?
C11 C12 1.375(8) . ?
C12 C13 1.389(8) . ?
C13 C14 1.531(6) . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21150180
