#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/09/2200944.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_2200944
loop_
_publ_author_name
'Schaper, Frank'
'Brintzinger, Hans-Herbert'
_publ_section_title
;
Tetrahydrothiophene tris(pentafluorophenyl)borane
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o77
_journal_page_last               o78
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C22 H8 B F15 S'
_chemical_formula_sum            'C22 H8 B F15 S'
_chemical_formula_weight         600.15
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                111.904(6)
_cell_angle_beta                 96.814(7)
_cell_angle_gamma                100.727(7)
_cell_formula_units_Z            2
_cell_length_a                   9.5892(8)
_cell_length_b                   10.8264(10)
_cell_length_c                   11.3959(9)
_cell_measurement_temperature    230
_cell_volume                     1055.29(16)
_diffrn_ambient_temperature      230
_exptl_crystal_density_diffrn    1.889
_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               2200944
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
S1 -.77773(4) -.22428(4) -.21870(3) .02816(10) Uani d . 1 . . S
B1 -.86616(18) -.12540(16) -.32354(15) .0247(3) Uani d . 1 . . B
C1 -.81356(16) .03818(14) -.23091(13) .0266(3) Uani d . 1 . . C
C2 -.67681(17) .10162(16) -.15288(14) .0307(3) Uani d . 1 . . C
C3 -.63060(19) .23900(17) -.07253(15) .0370(4) Uani d . 1 . . C
C4 -.7210(2) .32302(16) -.07256(16) .0405(4) Uani d . 1 . . C
C5 -.8556(2) .26750(16) -.15242(15) .0350(4) Uani d . 1 . . C
C6 -.89915(17) .12856(16) -.22841(14) .0299(3) Uani d . 1 . . C
C7 -.78774(16) -.16591(15) -.44701(13) .0262(3) Uani d . 1 . . C
C8 -.78044(17) -.29978(15) -.51700(14) .0295(3) Uani d . 1 . . C
C9 -.71829(18) -.34035(16) -.62297(14) .0326(3) Uani d . 1 . . C
C10 -.65837(18) -.24438(18) -.66599(14) .0342(3) Uani d . 1 . . C
C11 -.66342(18) -.11060(17) -.60252(15) .0329(3) Uani d . 1 . . C
C12 -.72629(17) -.07426(15) -.49589(14) .0292(3) Uani d . 1 . . C
C13 -1.04071(16) -.18730(14) -.35671(13) .0258(3) Uani d . 1 . . C
C14 -1.12083(16) -.16068(15) -.26064(13) .0278(3) Uani d . 1 . . C
C15 -1.26767(17) -.21124(17) -.27942(15) .0329(3) Uani d . 1 . . C
C16 -1.34531(17) -.29414(17) -.40268(17) .0350(3) Uani d . 1 . . C
C17 -1.27374(18) -.32197(16) -.50273(15) .0341(3) Uani d . 1 . . C
C18 -1.12553(17) -.26887(15) -.47864(14) .0286(3) Uani d . 1 . . C
C19 -.76441(19) -.13122(17) -.04552(14) .0332(3) Uani d . 1 . . C
C20 -.8336(2) -.2393(2) -.00059(16) .0412(4) Uani d . 1 . . C
C21 -.9643(2) -.33475(19) -.10389(17) .0394(4) Uani d . 1 . . C
C22 -.9161(2) -.37275(17) -.23197(16) .0364(4) Uani d . 1 . . C
F1 -.57905(10) .02638(10) -.15305(10) .0402(2) Uani d . 1 . . F
F2 -.49884(12) .29035(11) .00451(10) .0530(3) Uani d . 1 . . F
F3 -.67925(15) .45688(10) .00391(12) .0616(3) Uani d . 1 . . F
F4 -.94441(14) .34878(10) -.15595(10) .0478(3) Uani d . 1 . . F
F5 -1.03193(11) .08372(10) -.30475(10) .0405(2) Uani d . 1 . . F
F6 -.84149(12) -.40038(9) -.48195(9) .0390(2) Uani d . 1 . . F
F7 -.71620(13) -.47193(10) -.68451(10) .0471(3) Uani d . 1 . . F
F8 -.59605(13) -.28018(12) -.76845(9) .0486(3) Uani d . 1 . . F
F9 -.60839(13) -.01609(11) -.64533(10) .0481(3) Uani d . 1 . . F
F10 -.72751(13) .05909(10) -.44236(9) .0421(2) Uani d . 1 . . F
F11 -1.05289(10) -.07705(10) -.13716(8) .0353(2) Uani d . 1 . . F
F12 -1.33537(11) -.18062(12) -.18023(10) .0487(3) Uani d . 1 . . F
F13 -1.48775(11) -.34495(12) -.42282(11) .0527(3) Uani d . 1 . . F
F14 -1.34720(12) -.39914(12) -.62344(10) .0521(3) Uani d . 1 . . F
F15 -1.06742(11) -.30049(10) -.58448(8) .0395(2) Uani d . 1 . . F
H19A -.815(2) -.0604(19) -.0338(17) .033(5) Uiso d . 1 . . H
H21A -1.045(2) -.285(2) -.1034(19) .043(5) Uiso d . 1 . . H
H19B -.664(2) -.0921(19) -.0063(18) .036(5) Uiso d . 1 . . H
H22A -.992(2) -.3958(19) -.3030(19) .038(5) Uiso d . 1 . . H
H20B -.761(2) -.295(2) .008(2) .050(6) Uiso d . 1 . . H
H22B -.863(2) -.446(2) -.2511(19) .045(5) Uiso d . 1 . . H
H21B -.999(2) -.417(2) -.090(2) .055(6) Uiso d . 1 . . H
H20A -.858(3) -.194(2) .082(2) .054(6) Uiso d . 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S1 .03329(19) .02845(19) .02452(17) .01169(15) .00670(13) .01057(14)
B1 .0281(8) .0221(7) .0233(7) .0067(6) .0043(6) .0085(6)
C1 .0317(7) .0227(7) .0236(6) .0053(6) .0077(5) .0076(5)
C2 .0318(8) .0291(8) .0298(7) .0055(6) .0086(6) .0107(6)
C3 .0370(9) .0316(8) .0299(7) -.0070(7) .0059(6) .0065(6)
C4 .0588(11) .0205(7) .0342(8) -.0015(7) .0182(8) .0052(6)
C5 .0513(10) .0254(8) .0359(8) .0144(7) .0218(7) .0147(6)
C6 .0350(8) .0266(7) .0287(7) .0074(6) .0081(6) .0116(6)
C7 .0265(7) .0275(7) .0235(6) .0074(6) .0037(5) .0093(5)
C8 .0349(8) .0272(8) .0266(7) .0074(6) .0070(6) .0110(6)
C9 .0387(8) .0300(8) .0266(7) .0121(7) .0069(6) .0071(6)
C10 .0343(8) .0446(9) .0238(7) .0116(7) .0101(6) .0117(6)
C11 .0325(8) .0379(9) .0305(7) .0053(7) .0069(6) .0178(6)
C12 .0325(8) .0267(7) .0271(7) .0074(6) .0045(6) .0099(6)
C13 .0290(7) .0210(7) .0269(7) .0072(6) .0044(5) .0093(5)
C14 .0297(7) .0256(7) .0254(7) .0068(6) .0027(6) .0085(5)
C15 .0322(8) .0332(8) .0353(8) .0105(6) .0106(6) .0140(6)
C16 .0259(7) .0330(8) .0444(9) .0035(6) .0020(6) .0171(7)
C17 .0341(8) .0298(8) .0308(7) .0028(6) -.0039(6) .0095(6)
C18 .0336(8) .0255(7) .0257(7) .0073(6) .0050(6) .0095(6)
C19 .0368(9) .0368(9) .0229(7) .0104(7) .0028(6) .0094(6)
C20 .0494(10) .0496(11) .0293(8) .0151(8) .0106(7) .0193(7)
C21 .0501(10) .0344(9) .0384(9) .0108(8) .0147(7) .0183(7)
C22 .0520(10) .0252(8) .0325(8) .0087(7) .0099(7) .0125(6)
F1 .0284(5) .0405(5) .0462(5) .0061(4) .0033(4) .0141(4)
F2 .0426(6) .0466(6) .0453(6) -.0134(5) -.0008(5) .0062(5)
F3 .0843(9) .0217(5) .0568(7) -.0041(5) .0205(6) -.0016(5)
F4 .0738(8) .0317(5) .0524(6) .0267(5) .0298(5) .0215(5)
F5 .0401(5) .0336(5) .0472(5) .0133(4) -.0001(4) .0165(4)
F6 .0599(6) .0242(5) .0331(5) .0087(4) .0168(4) .0105(4)
F7 .0681(7) .0343(5) .0374(5) .0206(5) .0205(5) .0065(4)
F8 .0561(7) .0592(7) .0332(5) .0175(5) .0242(5) .0158(5)
F9 .0591(7) .0482(6) .0445(6) .0063(5) .0210(5) .0271(5)
F10 .0634(7) .0271(5) .0409(5) .0121(5) .0195(5) .0162(4)
F11 .0339(5) .0398(5) .0240(4) .0079(4) .0056(4) .0048(4)
F12 .0368(5) .0615(7) .0441(6) .0102(5) .0182(4) .0152(5)
F13 .0264(5) .0612(7) .0600(7) -.0001(5) .0018(5) .0203(6)
F14 .0436(6) .0558(7) .0342(5) -.0045(5) -.0089(4) .0065(5)
F15 .0413(5) .0443(6) .0226(4) .0047(4) .0049(4) .0058(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C19 . 1.8261(15) yes
S1 C22 . 1.8286(18) yes
S1 B1 . 2.0843(16) yes
B1 C13 . 1.624(2) yes
B1 C7 . 1.628(2) yes
B1 C1 . 1.628(2) yes
C1 C2 . 1.384(2) ?
C1 C6 . 1.384(2) ?
C2 F1 . 1.3513(19) ?
C2 C3 . 1.374(2) ?
C3 F2 . 1.337(2) ?
C3 C4 . 1.368(3) ?
C4 F3 . 1.3338(18) ?
C4 C5 . 1.371(3) ?
C5 F4 . 1.341(2) ?
C5 C6 . 1.377(2) ?
C6 F5 . 1.3438(18) ?
C7 C12 . 1.384(2) ?
C7 C8 . 1.389(2) ?
C8 F6 . 1.3532(18) ?
C8 C9 . 1.371(2) ?
C9 F7 . 1.3379(18) ?
C9 C10 . 1.369(2) ?
C10 F8 . 1.3360(18) ?
C10 C11 . 1.370(2) ?
C11 F9 . 1.3402(19) ?
C11 C12 . 1.379(2) ?
C12 F10 . 1.3444(18) ?
C13 C14 . 1.385(2) ?
C13 C18 . 1.386(2) ?
C14 F11 . 1.3552(16) ?
C14 C15 . 1.372(2) ?
C15 F12 . 1.3356(18) ?
C15 C16 . 1.377(2) ?
C16 F13 . 1.3314(19) ?
C16 C17 . 1.367(2) ?
C17 F14 . 1.3341(17) ?
C17 C18 . 1.382(2) ?
C18 F15 . 1.3435(17) ?
C19 C20 . 1.520(3) ?
C19 H19A . .957(19) ?
C19 H19B . .95(2) ?
C20 C21 . 1.512(3) ?
C20 H20B . 1.02(2) ?
C20 H20A . .97(2) ?
C21 C22 . 1.515(2) ?
C21 H21A . 1.02(2) ?
C21 H21B . .96(2) ?
C22 H22A . .944(19) ?
C22 H22B . .99(2) ?