SHELXL-972006-09-192006-12-13Acta Crystallographica, Section B2007632319327FABK5043Monoclinic-C 2yc8447.01.027.5190.0prismcolorless0.440.380.31.412not measured848.00.359multi-scanHKL Scalepack (Otwinowski & Minor, 1997)0.8580.8999190.0MoK\a0.71069fine-focus sealed tubegraphiteNonius KappaCCDCCD \f and \w scans9.032179.00.03030.0273.627.527.50.9980.998-22.023.0-7.07.0-23.023.00.0Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Late refinement difference maps suggested a minor disorder of 180\o rotation about the >C1 - C1'< bond of the C1' - C6' phenyl ring. The relative occupancy refined to 0.9774(16):0.0226(16) with the sum constrained to 1.0. Also U(iso)(F2) = 1.2*U(iso,eq)(C2') and the C2" - F2 was constrained to be the same as C2' - F1.2217.01708.0I>2u(I)Fsqdfull0.04970.03440.08760.09651.0451.0452217.0131.01.0constrcalccalc w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+0.6778P] where P=(Fo^2^+2Fc^2^)/3directdifmap0.0120.00200.203-0.261noneCollect (Nonius BV, 1997 - 2000)HKL Scalepack (Otwinowski & Minor, 1997)HKL Denzo, Scalepack (Otwinowski & Minor, 1997SHELXTL v6.1 (Sheldrick, 2001)SHELXTL v6.1 (Sheldrick, 2001)SHELXTL v6.1 (Sheldrick, 2001)SHELXTL v6.1 (Sheldrick, 2001)All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.206.63geom|C|H|F|Cl||C|H|F|Cl||0.0033|0.0|0.0171|0.1484||0.0016|0.0|0.0103|0.1585||International Tables Vol C Tables 4.2.6.8 and 6.1.1.4|International Tables Vol C Tables 4.2.6.8 and 6.1.1.4|International Tables Vol C Tables 4.2.6.8 and 6.1.1.4|International Tables Vol C Tables 4.2.6.8 and 6.1.1.4||Cl1|C1|C2|C3|C4|C5|C6|C1'|C2'|F1|C3'|C4'|C5'|C6'|C2"|C1"|C6"|C5"||0.0481|0.0267|0.0325|0.0307|0.0315|0.04|0.0333|0.0253|0.0316|0.0452|0.0321|0.0295|0.0331|0.0303|0.0303|0.0253|0.0316|0.0321||0.0746|0.0307|0.0314|0.0407|0.0461|0.0378|0.0297|0.0291|0.0291|0.0319|0.0415|0.0536|0.0449|0.0336|0.0336|0.0291|0.0291|0.0415||0.0349|0.0278|0.0309|0.0356|0.0261|0.0332|0.0372|0.0293|0.033|0.0484|0.0441|0.0344|0.0355|0.0357|0.0357|0.0293|0.033|0.0441||-0.0194|6.0E-4|0.0036|0.0047|-0.0086|-0.0074|0.0010|0.0037|0.0032|-0.0044|-0.0039|0.0025|0.0042|8.0E-4|8.0E-4|0.0037|0.0032|-0.0039||-0.00848|0.0084|0.0066|0.0067|0.0037|0.0098|0.01|0.0080|0.0074|3.0E-4|0.0053|9.0E-4|0.0068|0.0075|0.0075|0.0080|0.0074|0.0053||0.00921|0.0021|-1.0E-4|0.0084|0.0039|-0.0067|-9.0E-4|-5.0E-4|0.0040|0.0115|-0.0032|0.0034|0.0122|0.0053|0.0053|-5.0E-4|0.0040|-0.0032||Cl1|C1|C1|C1|C2|C2|C3|C3|C4|C5|C5|C6|C1'|C1'|C2'|C2'|C3'|C3'|C4'|C4'|C5'|C5'|C6'|C2"||C4|C6|C2|C1'|C3|H2|C4|H3|C5|C6|H5|H6|C2'|C6'|F1|C3'|C4'|H3'|C5'|H4'|C6'|H5'|H6'|F2||1.7417|1.3922|1.3981|1.485|1.3881|0.95|1.382|0.95|1.379|1.3861|0.95|0.95|1.3879|1.4008|1.3613|1.375|1.387|0.95|1.383|0.95|1.3855|0.95|0.95|1.36||yes|yes|yes|yes|yes|?|yes|?|yes|yes|?|?|yes|yes|yes|yes|yes|?|yes|?|yes|?|?|?||C6|C6|C2|C3|C3|C1|C4|C4|C2|C5|C5|C3|C4|C4|C6|C5|C5|C1|C2'|C2'|C6'|F1|F1|C3'|C2'|C2'|C4'|C5'|C5'|C3'|C4'|C4'|C6'|C5'|C5'|C1'||C1|C1|C1|C2|C2|C2|C3|C3|C3|C4|C4|C4|C5|C5|C5|C6|C6|C6|C1'|C1'|C1'|C2'|C2'|C2'|C3'|C3'|C3'|C4'|C4'|C4'|C5'|C5'|C5'|C6'|C6'|C6'||C2|C1'|C1'|C1|H2|H2|C2|H3|H3|C3|Cl1|Cl1|C6|H5|H5|C1|H6|H6|C6'|C1|C1|C3'|C1'|C1'|C4'|H3'|H3'|C3'|H4'|H4'|C6'|H5'|H5'|C1'|H6'|H6'||118.23|120.16|121.59|121.05|119.5|119.5|118.99|120.5|120.5|121.38|119.09|119.53|119.11|120.4|120.4|121.24|119.4|119.4|115.68|122.94|121.37|117.55|118.29|124.15|118.55|120.7|120.7|119.68|120.2|120.2|120.35|119.8|119.8|121.58|119.2|119.2||yes|yes|yes|yes|?|?|yes|?|?|yes|yes|yes|yes|?|?|yes|?|?|yes|yes|yes|yes|yes|yes|yes|?|?|yes|?|?|yes|?|?|yes|?|?|organicMain Residue Disorder ......................... 18.00 Perc.Note: Number of Least-Squares Restraints ....... 1C-C = 0.0019 A1943.8(3)1943.8(3)C 2/cC 2/c-C 2yc-C 2ycC12 H8 Cl FC12 H8 Cl FC12 H8 Cl FC12 H8 Cl F206.63206.631.4121.412880.3590.359848.0848.0849.5623,7,2323,7,23222722170.854,0.8980.858,0.9000.854Ratio = 0.996http://dynhost1.iucr.org/tmp/072007171746/platon_2'F-PCB3te.gif10.1107/S010876810605425517.94266.086318.320690.0103.70190.01.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 1.0-1.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 -1.0 0.5 0.0 0.0 0.0 1.01.0 0.0 0.0 0.5 0.0 1.0 0.0 0.5 0.0 0.0 1.0 0.0 0.0 0.0 0.0 1.0-1.0 0.0 0.0 0.5 0.0 1.0 0.0 0.5 0.0 0.0 -1.0 0.5 0.0 0.0 0.0 1.0-1.0 0.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 0.0 1.01.0 0.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 0.0 1.0 0.5 0.0 0.0 0.0 1.0-1.0 0.0 0.0 0.5 0.0 -1.0 0.0 0.5 0.0 0.0 -1.0 0.0 0.0 0.0 0.0 1.01.0 0.0 0.0 0.5 0.0 -1.0 0.0 0.5 0.0 0.0 1.0 0.5 0.0 0.0 0.0 1.00.05558UaniCl1.0.0281UaniC1.0.0317UaniC2.0.038UisocalcH2R0.0359UaniC3.0.043UisocalcH3R0.0351UaniC4.0.0368UaniC5.0.044UisocalcH5R0.0331UaniC6.0.04UisocalcH6R0.0276UaniC1'P0.0313UaniC2'PD0.0437UaniF1PD0.0398UaniC3'.0.048UisocalcH3'R0.0403UaniC4'.0.048UisocalcH4'R0.0381UaniC5'P0.046UisocalcH5'R0.0333UaniC6'P0.04UisocalcH6'PR1.74164174611971271.39787031373342451.39242959900873341.48500068911006820.9502136410188331.3881654644269560.94992145329414181.38188759378861081.37891837404437730.94967315234237071.38612501219180340.95047481066394811.38782930254398181.40066781993382321.36136256297794131.37498224953215090.94983167788607561.38663129694008650.9490589710130991.38272326528224920.9508830246651671.38551209370107050.9504097698060008[H]C=1C([H])=C([H])C(=C(F)C=1([H]))C=2C([H])=C([H])C(=C([H])C=2([H]))ClInChI=1/C12H8ClF/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8H