#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012480.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_2012480
loop_
_publ_author_name
'Hinkle, Robert J.'
'McDonald, Robert'
_publ_section_title
;
(Z)-2-Methylbuten-1-yl(aryl)iodonium triflates containing
electron-withdrawing groups on the aryl moiety
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o117
_journal_page_last               o121
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '2C13 H12 F6 I + , 2C F3 O3 S - , C H2 Cl2'
_chemical_formula_moiety         '2C13 H12 F6 I + , 2C F3 O3 S - , C H2 Cl2'
_chemical_formula_sum            'C29 H26 Cl2 F18 I2 O6 S2'
_chemical_formula_weight         1201.32
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                81.854(10)
_cell_angle_beta                 72.429(10)
_cell_angle_gamma                79.851(10)
_cell_formula_units_Z            2
_cell_length_a                   12.5807(13)
_cell_length_b                   13.2381(14)
_cell_length_c                   13.6567(14)
_cell_measurement_temperature    193(2)
_cell_volume                     2124.9(4)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.878
_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               2012480
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
I1 .492283(17) .418968(15) -.157974(15) .03097(7) Uani d . 1 . . I
F11A .7693(4) -.0326(3) -.2218(4) .0887(14) Uani d P .70 A 1 F
F12A .8522(3) .0517(5) -.3554(3) .0859(14) Uani d P .70 A 1 F
F13A .8351(5) .0981(5) -.2062(7) .136(3) Uani d P .70 A 1 F
F11B .8649(11) .1135(11) -.3212(12) .103(4) Uiso d P .30 A 2 F
F12B .7984(11) .0463(11) -.1839(11) .091(4) Uiso d P .30 A 2 F
F13B .7966(14) -.0220(14) -.3027(15) .130(5) Uiso d P .30 A 2 F
F14 .3373(2) .1837(2) -.3724(2) .0742(8) Uani d . 1 . . F
F15 .4881(3) .1282(2) -.48212(19) .0836(9) Uani d . 1 . . F
F16 .4158(3) .02876(19) -.3514(2) .0797(9) Uani d . 1 . . F
C1 .4879(3) .5078(3) -.2966(3) .0360(8) Uani d . 1 . . C
H1 .4169 .5393 -.3050 .043 Uiso calc R 1 . . H
C2 .5798(3) .5222(3) -.3733(3) .0412(8) Uani d . 1 . . C
C3 .5654(4) .5929(3) -.4666(3) .0590(11) Uani d . 1 . . C
H3A .4850 .6153 -.4588 .071 Uiso calc R 1 . . H
H3B .5988 .5562 -.5286 .071 Uiso calc R 1 . . H
H3C .6031 .6533 -.4729 .071 Uiso calc R 1 . . H
C4 .6981(3) .4740(3) -.3762(3) .0555(10) Uani d . 1 . . C
H4A .6999 .4453 -.3056 .067 Uiso calc R 1 . . H
H4B .7479 .5281 -.3987 .067 Uiso calc R 1 . . H
C5 .7436(5) .3886(4) -.4483(4) .0843(17) Uani d . 1 . . C
H5A .8202 .3594 -.4463 .101 Uiso calc R 1 . . H
H5B .7448 .4170 -.5188 .101 Uiso calc R 1 . . H
H5C .6950 .3344 -.4261 .101 Uiso calc R 1 . . H
C11 .5378(3) .2759(2) -.2217(2) .0320(7) Uani d . 1 . . C
C12 .6373(3) .2174(3) -.2161(3) .0381(8) Uani d . 1 . . C
H12 .6816 .2375 -.1789 .046 Uiso calc R 1 . . H
C13 .6717(3) .1281(3) -.2660(3) .0418(8) Uani d . 1 A . C
C14 .6069(3) .0983(3) -.3194(3) .0411(8) Uani d . 1 . . C
H14 .6315 .0371 -.3536 .049 Uiso calc R 1 . . H
C15 .5061(3) .1578(3) -.3229(2) .0373(8) Uani d . 1 . . C
C16 .4688(3) .2478(2) -.2735(2) .0333(7) Uani d . 1 . . C
H16 .3991 .2886 -.2749 .040 Uiso calc R 1 . . H
C17 .7819(4) .0636(4) -.2641(4) .0587(11) Uani d . 1 . . C
C18 .4364(4) .1248(3) -.3820(3) .0482(9) Uani d . 1 . . C
I2 .127775(18) .327951(17) .047728(15) .03397(7) Uani d . 1 . . I
F21A -.2371(15) .154(2) .2939(11) .127(7) Uani d P .50 B 1 F
F22A -.2508(14) .171(2) .4464(14) .146(7) Uani d P .50 B 1 F
F23A -.1616(15) .0402(12) .379(3) .184(8) Uani d P .50 B 1 F
F24A .2325(12) .242(2) .4191(12) .155(9) Uani d P .50 C 1 F
F25A .1062(19) .1705(19) .5296(12) .161(10) Uani d P .50 C 1 F
F26A .0958(16) .3291(12) .4889(13) .174(6) Uani d P .50 C 1 F
F21B -.2100(16) .090(2) .4471(12) .129(8) Uani d P .50 B 2 F
F22B -.1968(17) .086(2) .2984(14) .131(8) Uani d P .50 B 2 F
F23B -.2771(7) .2201(8) .366(3) .131(4) Uani d P .50 B 2 F
F24B .0844(15) .2210(18) .5437(8) .125(8) Uani d P .50 C 2 F
F25B .2074(18) .2915(12) .4342(13) .112(7) Uani d P .50 C 2 F
F26B .2265(11) .1323(8) .4419(10) .108(3) Uani d P .50 C 2 F
C6 .2628(3) .2088(3) .0117(3) .0392(8) Uani d . 1 D . C
H6 .3313 .2169 .0235 .047 Uiso calc R 1 . . H
C7 .2599(3) .1251(3) -.0254(3) .0540(10) Uani d . 1 . . C
C8 .3648(4) .0479(3) -.0483(3) .0614(11) Uani d . 1 D . C
H8A .4242 .0729 -.0295 .074 Uiso calc R 1 . . H
H8B .3896 .0383 -.1220 .074 Uiso calc R 1 . . H
H8C .3491 -.0181 -.0081 .074 Uiso calc R 1 . . H
C9A .1506(7) .0848(6) -.0254(6) .0577(18) Uani d P .67 D 1 C
H9AA .1467 .0161 .0141 .069 Uiso calc PR .67 D 1 H
H9AB .0839 .1323 .0090 .069 Uiso calc PR .67 D 1 H
C10A .1489(8) .0770(10) -.1320(8) .093(3) Uani d P .67 D 1 C
H10A .0800 .0509 -.1300 .112 Uiso calc PR .67 D 1 H
H10B .2147 .0297 -.1659 .112 Uiso calc PR .67 D 1 H
H10C .1508 .1453 -.1706 .112 Uiso calc PR .67 D 1 H
C9B .1884(12) .1277(10) -.0973(12) .056(3) Uani d P .33 D 2 C
H9BA .2357 .1181 -.1687 .067 Uiso calc PR .33 D 2 H
H9BB .1367 .1934 -.0972 .067 Uiso calc PR .33 D 2 H
C10B .1229(16) .0362(16) -.051(2) .094(6) Uani d P .33 D 2 C
H10D .0733 .0304 -.0923 .113 Uiso calc PR .33 D 2 H
H10E .0776 .0475 .0201 .113 Uiso calc PR .33 D 2 H
H10F .1761 -.0274 -.0503 .113 Uiso calc PR .33 D 2 H
C21 .0635(3) .2679(3) .2016(2) .0349(7) Uani d . 1 . . C
C22 -.0369(3) .2273(3) .2290(3) .0406(8) Uani d . 1 . . C
H22 -.0760 .2272 .1794 .049 Uiso calc R 1 . . H
C23 -.0787(3) .1874(3) .3289(3) .0447(9) Uani d . 1 B . C
C24 -.0220(3) .1874(3) .4017(3) .0446(9) Uani d . 1 . . C
H24 -.0519 .1599 .4709 .053 Uiso calc R 1 . . H
C25 .0782(3) .2276(3) .3727(3) .0449(9) Uani d . 1 C . C
C26 .1222(3) .2694(3) .2717(3) .0393(8) Uani d . 1 . . C
H26 .1905 .2982 .2519 .047 Uiso calc R 1 . . H
C27 -.1889(5) .1446(5) .3610(4) .0741(15) Uani d . 1 . . C
C28 .1427(6) .2244(5) .4500(4) .0777(17) Uani d . 1 . . C
S1 .51521(7) .69039(6) -.11146(6) .03420(19) Uani d . 1 . . S
F31 .5500(2) .86894(18) -.2122(2) .0711(7) Uani d . 1 . . F
F32 .5046(3) .7652(2) -.29580(18) .0803(9) Uani d . 1 . . F
F33 .3802(2) .8406(2) -.1739(2) .0731(7) Uani d . 1 . . F
O31 .4379(2) .62068(19) -.10796(19) .0438(6) Uani d . 1 . . O
O32 .4907(2) .7392(2) -.01761(18) .0508(7) Uani d . 1 . . O
O33 .6310(2) .6524(2) -.1555(2) .0571(7) Uani d . 1 . . O
C30 .4857(4) .7964(3) -.2038(3) .0459(9) Uani d . 1 . . C
S2 -.15543(7) .52162(7) .20304(6) .03601(19) Uani d . 1 . . S
F41 -.1875(3) .6101(2) .3691(2) .0861(9) Uani d . 1 . . F
F42 -.0333(3) .5057(2) .3294(2) .0881(9) Uani d . 1 . . F
F43 -.0480(2) .6536(2) .2440(2) .0838(9) Uani d . 1 . . F
O41 -.0549(2) .4877(2) .12393(18) .0468(6) Uani d . 1 . . O
O42 -.2257(2) .6087(2) .16797(19) .0486(6) Uani d . 1 . . O
O43 -.2143(2) .4412(2) .2664(2) .0611(8) Uani d . 1 . . O
C40 -.1022(4) .5755(3) .2907(3) .0535(10) Uani d . 1 . . C
Cl1S -.14130(12) .23095(10) -.02448(12) .0841(4) Uani d . 1 . . Cl
Cl2S -.22381(13) .42906(13) -.11506(14) .1038(6) Uani d . 1 . . Cl
C1S -.1755(4) .3630(3) -.0157(4) .0601(11) Uani d . 1 . . C
H1SA -.2339 .3754 .0504 .072 Uiso calc R 1 . . H
H1SB -.1079 .3909 -.0144 .072 Uiso calc R 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
I1 .03652(13) .02817(12) .02806(11) -.00534(9) -.00741(9) -.00511(8)
F11A .079(3) .053(3) .103(4) .019(2) -.015(3) .035(2)
F12A .049(2) .119(4) .053(2) .034(2) .0082(18) .007(2)
F13A .109(4) .113(5) .240(8) .068(4) -.129(5) -.117(5)
F14 .0753(18) .0678(18) .097(2) .0028(15) -.0450(16) -.0364(15)
F15 .105(2) .111(2) .0428(14) -.0354(19) -.0155(14) -.0201(14)
F16 .122(2) .0434(15) .097(2) -.0346(16) -.0588(19) .0061(13)
C1 .047(2) .0285(18) .0354(18) -.0044(15) -.0166(16) -.0029(14)
C2 .057(2) .0321(19) .0351(19) -.0125(17) -.0099(17) -.0050(15)
C3 .084(3) .051(3) .043(2) -.022(2) -.017(2) .0053(19)
C4 .048(2) .059(3) .047(2) -.014(2) .0025(19) .0064(19)
C5 .083(4) .073(4) .059(3) .014(3) .018(3) .003(2)
C11 .0422(19) .0232(17) .0249(15) -.0044(14) -.0009(14) -.0028(12)
C12 .041(2) .037(2) .0324(18) -.0046(16) -.0076(15) .0007(14)
C13 .046(2) .032(2) .0379(19) .0018(16) -.0043(16) .0012(15)
C14 .058(2) .0250(18) .0312(18) -.0035(17) -.0002(16) -.0034(14)
C15 .049(2) .0286(18) .0300(17) -.0066(16) -.0045(15) -.0018(14)
C16 .0391(19) .0282(18) .0285(16) -.0039(14) -.0046(14) -.0015(13)
C17 .064(3) .054(3) .056(3) .008(2) -.020(2) -.013(2)
C18 .066(3) .034(2) .046(2) -.0077(19) -.015(2) -.0114(17)
I2 .03403(13) .03573(13) .02830(12) .00270(9) -.00715(9) -.00373(9)
F21A .089(11) .24(2) .080(9) -.101(13) -.045(9) .050(12)
F22A .089(10) .26(2) .089(9) -.100(13) .043(8) -.069(11)
F23A .143(13) .119(11) .31(3) -.089(10) -.083(18) .053(15)
F24A .073(6) .34(3) .077(6) -.071(14) -.047(5) .002(15)
F25A .200(19) .230(19) .110(13) -.143(15) -.126(14) .114(12)
F26A .194(12) .251(18) .132(10) -.041(12) -.094(9) -.081(12)
F21B .114(13) .199(19) .089(8) -.115(14) -.041(8) .079(11)
F22B .106(12) .179(16) .129(14) -.097(11) .007(8) -.072(13)
F23B .036(4) .115(7) .227(15) -.019(4) -.018(7) .006(10)
F24B .124(8) .25(2) .024(4) -.099(11) -.009(4) -.015(8)
F25B .192(19) .104(7) .091(10) -.101(10) -.091(12) .031(6)
F26B .133(8) .089(5) .143(8) .022(5) -.114(7) -.024(5)
C6 .0296(18) .042(2) .0413(19) .0068(15) -.0087(15) -.0061(16)
C7 .053(2) .050(3) .058(3) .012(2) -.019(2) -.020(2)
C8 .066(3) .048(3) .057(3) .013(2) -.008(2) -.009(2)
C9A .061(5) .042(4) .069(5) -.009(3) -.011(4) -.015(4)
C10A .068(6) .126(9) .098(7) .006(6) -.031(6) -.057(7)
C9B .069(9) .046(8) .049(8) -.012(7) -.004(7) -.018(7)
C10B .069(12) .076(14) .14(2) -.018(10) -.035(13) .017(14)
C21 .0360(19) .0358(19) .0268(16) .0005(15) -.0037(14) -.0020(14)
C22 .038(2) .047(2) .0379(19) -.0028(17) -.0150(16) -.0038(16)
C23 .047(2) .045(2) .043(2) -.0151(18) -.0106(17) .0000(17)
C24 .053(2) .046(2) .0317(18) -.0099(18) -.0067(17) -.0003(16)
C25 .051(2) .052(2) .0339(19) -.0113(19) -.0131(17) -.0041(16)
C26 .044(2) .042(2) .0329(18) -.0111(17) -.0108(16) -.0041(15)
C27 .074(4) .102(5) .054(3) -.048(4) -.019(3) .010(3)
C28 .095(5) .115(5) .040(3) -.053(4) -.027(3) .004(3)
S1 .0406(5) .0296(4) .0330(4) -.0050(4) -.0119(4) -.0017(3)
F31 .095(2) .0414(14) .0751(17) -.0265(14) -.0212(15) .0130(12)
F32 .136(3) .0642(17) .0403(13) .0008(17) -.0345(15) -.0039(12)
F33 .0736(18) .0556(16) .092(2) .0172(13) -.0411(16) -.0077(14)
O31 .0462(15) .0350(14) .0496(15) -.0109(11) -.0062(12) -.0114(11)
O32 .079(2) .0467(16) .0338(13) -.0185(14) -.0207(13) -.0033(11)
O33 .0386(15) .0486(17) .078(2) .0005(13) -.0126(14) -.0046(14)
C30 .063(3) .036(2) .039(2) -.0017(19) -.0166(18) -.0039(16)
S2 .0352(5) .0390(5) .0297(4) .0005(4) -.0058(4) -.0043(3)
F41 .104(2) .102(2) .0482(15) -.0071(18) -.0059(15) -.0360(15)
F42 .099(2) .108(2) .0738(19) .0056(19) -.0604(17) -.0068(16)
F43 .084(2) .081(2) .097(2) -.0387(17) -.0219(17) -.0181(16)
O41 .0459(15) .0512(16) .0337(13) .0117(12) -.0051(11) -.0097(11)
O42 .0406(15) .0560(17) .0400(14) .0120(12) -.0084(12) -.0049(12)
O43 .0576(18) .0531(18) .0653(19) -.0182(15) -.0065(15) .0074(14)
C40 .058(3) .061(3) .042(2) -.008(2) -.014(2) -.0095(19)
Cl1S .0840(9) .0584(8) .1087(11) -.0079(7) -.0279(8) -.0051(7)
Cl2S .0778(9) .1024(11) .1505(15) -.0380(8) -.0754(10) .0511(10)
C1S .043(2) .063(3) .076(3) .007(2) -.026(2) -.013(2)
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
I1 O31 . 2.767(2) yes
I1 O32 2_665 2.985(3) yes
I1 C1 . 2.093(3) yes
I1 C11 . 2.111(3) yes
F11A C17 . 1.337(6) no
F12A C17 . 1.305(6) no
F13A C17 . 1.346(6) no
F11B C17 . 1.319(13) no
F12B C17 . 1.159(14) no
F13B C17 . 1.278(16) no
F14 C18 . 1.330(5) no
F15 C18 . 1.323(4) no
F16 C18 . 1.326(4) no
C1 C2 . 1.326(5) yes
C1 H1 . .9500 no
C2 C3 . 1.508(5) yes
C2 C4 . 1.504(6) yes
C3 H3A . .9800 no
C3 H3B . .9800 no
C3 H3C . .9800 no
C4 C5 . 1.524(6) yes
C4 H4A . .9900 no
C4 H4B . .9900 no
C5 H5A . .9800 no
C5 H5B . .9800 no
C5 H5C . .9800 no
C11 C12 . 1.367(5) no
C11 C16 . 1.397(4) no
C12 C13 . 1.385(5) no
C12 H12 . .9500 no
C13 C14 . 1.381(5) no
C13 C17 . 1.500(6) no
C14 C15 . 1.379(5) no
C14 H14 . .9500 no
C15 C16 . 1.391(4) no
C15 C18 . 1.510(5) no
C16 H16 . .9500 no
I2 O41 . 2.881(2) yes
I2 O42 2_565 2.893(3) yes
I2 C6 . 2.094(3) yes
I2 C21 . 2.104(3) yes
F21A C27 . 1.224(11) no
F22A C27 . 1.247(11) no
F23A C27 . 1.370(16) no
F24A C28 . 1.136(13) no
F25A C28 . 1.223(15) no
F26A C28 . 1.511(14) no
F21B C27 . 1.273(12) no
F22B C27 . 1.266(12) no
F23B C27 . 1.348(11) no
F24B C28 . 1.268(13) no
F25B C28 . 1.263(12) no
F26B C28 . 1.458(10) no
C6 C7 . 1.293(5) yes
C6 H6 . .9500 no
C7 C8 . 1.500(5) yes
C7 C9A . 1.559(9) yes
C7 C9B . 1.512(15) yes
C8 H8A . .9800 no
C8 H8B . .9800 no
C8 H8C . .9800 no
C9A C10A . 1.481(11) yes
C9A H9AA . .9900 no
C9A H9AB . .9900 no
C10A H10A . .9800 no
C10A H10B . .9800 no
C10A H10C . .9800 no
C9B C10B . 1.54(2) yes
C9B H9BA . .9900 no
C9B H9BB . .9900 no
C10B H10D . .9800 no
C10B H10E . .9800 no
C10B H10F . .9800 no
C21 C22 . 1.385(5) no
C21 C26 . 1.379(4) no
C22 C23 . 1.371(5) no
C22 H22 . .9500 no
C23 C24 . 1.388(5) no
C23 C27 . 1.508(6) no
C24 C25 . 1.381(5) no
C24 H24 . .9500 no
C25 C26 . 1.395(5) no
C25 C28 . 1.504(6) no
C26 H26 . .9500 no
S1 O31 . 1.441(2) yes
S1 O32 . 1.443(2) yes
S1 O33 . 1.426(3) yes
S1 C30 . 1.815(4) yes
F31 C30 . 1.333(4) yes
F32 C30 . 1.319(4) yes
F33 C30 . 1.318(5) yes
S2 O41 . 1.443(2) yes
S2 O42 . 1.442(3) yes
S2 O43 . 1.435(3) yes
S2 C40 . 1.812(4) yes
F41 C40 . 1.334(5) yes
F42 C40 . 1.319(5) yes
F43 C40 . 1.319(5) yes
Cl1S C1S . 1.738(5) no
Cl2S C1S . 1.718(5) no
C1S H1SA . .9900 no
C1S H1SB . .9900 no