#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200574.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_2200574 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o725 _journal_page_last o726 _publ_section_title ; Pentafluorophenyl 3-chloro-3-phenylpropanoate ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Chan, Bun' 'Tan, Eng W.' 'Blackman, Allan G.' _chemical_formula_moiety 'C15 H8 Cl F5 O2' _chemical_formula_sum 'C15 H8 Cl F5 O2' _chemical_formula_iupac 'C15 H8 Cl F5 O2' _chemical_formula_weight 350.66 _symmetry_cell_setting Monoclinic 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' _cell_length_a 15.208(5) _cell_length_b 8.131(5) _cell_length_c 12.302(5) _cell_angle_alpha 90.00 _cell_angle_beta 111.554(5) _cell_angle_gamma 90.00 _cell_volume 1414.8(11) _cell_formula_units_Z 4 _cell_measurement_temperature 163(2) _exptl_crystal_density_diffrn 1.646 _diffrn_ambient_temperature 163(2) 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 C1 .43608(11) .05280(16) .70762(13) .0239(3) Uani d ' ' 1 ' ' ' ' C C2 .54087(10) .08084(17) .75862(13) .0247(3) Uani d ' ' 1 ' ' ' ' C H2A .5552 .1886 .7356 .03 Uiso calc R 1 ' ' ' ' H H2B .5723 -.0007 .7281 .03 Uiso calc R 1 ' ' ' ' H C3 .57804(10) .06962(17) .89136(13) .0241(3) Uani d ' ' 1 ' ' ' ' C H3 .557 -.0357 .9121 .029 Uiso calc R 1 ' ' ' ' H C4 .68378(11) .07951(17) .95381(13) .0256(3) Uani d ' ' 1 ' ' ' ' C C5 .72310(12) .0171(2) 1.06733(15) .0356(4) Uani d ' ' 1 ' ' ' ' C H5 .6837 -.0283 1.1021 .043 Uiso calc R 1 ' ' ' ' H C6 .81951(13) .0217(2) 1.12876(17) .0449(5) Uani d ' ' 1 ' ' ' ' C H6 .8446 -.0195 1.2045 .054 Uiso calc R 1 ' ' ' ' H C7 .87902(12) .0880(2) 1.07737(16) .0417(5) Uani d ' ' 1 ' ' ' ' C H7 .944 .0905 1.1185 .05 Uiso calc R 1 ' ' ' ' H C8 .84169(12) .1502(2) .96501(16) .0385(4) Uani d ' ' 1 ' ' ' ' C H8 .8815 .1946 .9306 .046 Uiso calc R 1 ' ' ' ' H C9 .74388(11) .14637(18) .90300(15) .0308(4) Uani d ' ' 1 ' ' ' ' C H9 .7189 .1887 .8275 .037 Uiso calc R 1 ' ' ' ' H C10 .29696(11) .12652(17) .55208(14) .0269(4) Uani d ' ' 1 ' ' ' ' C C11 .23551(12) .18826(18) .60242(14) .0298(4) Uani d ' ' 1 ' ' ' ' C C12 .13937(12) .1774(2) .54528(16) .0353(4) Uani d ' ' 1 ' ' ' ' C C13 .10237(12) .1040(2) .43607(16) .0380(4) Uani d ' ' 1 ' ' ' ' C C14 .16257(13) .0419(2) .38518(15) .0350(4) Uani d ' ' 1 ' ' ' ' C C15 .25926(12) .05328(19) .44300(14) .0307(4) Uani d ' ' 1 ' ' ' ' C O1 .39439(7) .14471(12) .60654(10) .0290(3) Uani d ' ' 1 ' ' ' ' O O2 .39062(7) -.03588(12) .74472(9) .0273(3) Uani d ' ' 1 ' ' ' ' O F11 .27093(7) .26040(10) .70775(9) .0382(3) Uani d ' ' 1 ' ' ' ' F F12 .08048(8) .23830(13) .59452(10) .0520(3) Uani d ' ' 1 ' ' ' ' F F13 .00832(7) .09494(15) .37997(10) .0586(3) Uani d ' ' 1 ' ' ' ' F F14 .12633(8) -.02894(14) .27917(9) .0526(3) Uani d ' ' 1 ' ' ' ' F F15 .31730(7) -.00680(12) .39241(9) .0420(3) Uani d ' ' 1 ' ' ' ' F Cl1 .52148(3) .23514(4) .94522(3) .02914(14) Uani d ' ' 1 ' ' ' ' Cl 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 C1 .0284(9) .0200(6) .0228(8) .0019(6) .0088(7) -.0026(6) C2 .0244(9) .0234(7) .0270(9) -.0011(6) .0104(7) -.0031(6) C3 .0256(9) .0198(6) .0275(9) .0007(6) .0105(7) -.0010(6) C4 .0249(9) .0236(7) .0269(9) .0000(6) .0078(7) -.0031(6) C5 .0314(11) .0456(9) .0293(10) -.0028(7) .0105(8) .0037(7) C6 .0368(12) .0616(11) .0286(10) -.0030(9) .0031(9) .0063(8) C7 .0230(10) .0543(11) .0393(11) -.0048(8) .0017(8) -.0013(8) C8 .0265(10) .0458(10) .0433(11) -.0072(7) .0129(9) -.0016(8) C9 .0264(10) .0341(8) .0304(9) -.0009(7) .0086(7) .0024(7) C10 .0238(9) .0275(7) .0275(9) .0008(6) .0074(7) .0050(6) C11 .0323(10) .0283(7) .0264(9) .0004(7) .0081(8) .0006(6) C12 .0274(10) .0417(9) .0376(10) .0068(7) .0130(8) .0039(8) C13 .0232(10) .0471(9) .0367(11) .0005(7) .0027(8) .0054(8) C14 .0360(11) .0377(9) .0242(9) .0005(7) .0024(8) .0010(7) C15 .0350(10) .0316(8) .0261(9) .0061(7) .0120(8) .0062(6) O1 .0235(6) .0320(5) .0294(6) -.0021(4) .0072(5) .0069(4) O2 .0263(6) .0254(5) .0302(6) -.0026(4) .0105(5) .0022(4) F11 .0401(6) .0397(5) .0325(6) .0018(4) .0108(5) -.0074(4) F12 .0340(7) .0701(7) .0547(8) .0127(5) .0198(6) -.0032(6) F13 .0253(6) .0824(8) .0547(8) .0007(5) -.0013(5) -.0021(6) F14 .0527(8) .0628(7) .0293(6) .0014(5) -.0002(5) -.0085(5) F15 .0441(7) .0522(6) .0312(6) .0125(5) .0156(5) .0020(4) Cl1 .0319(3) .0284(2) .0294(2) .00291(15) .01393(18) -.00220(15) 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 C1 O1 . 1.3884(18) yes C1 O2 . 1.1992(17) yes C1 C2 . 1.500(2) yes C2 C3 . 1.522(2) yes C3 C4 . 1.508(2) yes C3 Cl1 . 1.8463(16) yes C4 C5 . 1.397(2) ? C4 C9 . 1.393(2) ? C5 C6 . 1.381(2) ? C6 C7 . 1.389(2) ? C7 C8 . 1.383(3) ? C8 C9 . 1.401(2) ? C10 C11 . 1.391(2) ? C10 C15 . 1.385(2) ? C10 O1 . 1.3917(19) yes C11 C12 . 1.373(2) ? C11 F11 . 1.3419(19) ? C12 C13 . 1.387(3) ? C12 F12 . 1.346(2) ? C13 C14 . 1.381(3) ? C13 F13 . 1.342(2) ? C14 C15 . 1.381(2) ? C14 F14 . 1.3448(19) ? C15 F15 . 1.3448(18) ? _cod_database_code 2200574