#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2001969.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_2001969 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 1993 _journal_volume C49 _journal_page_first 310 _journal_page_last 313 loop_ _publ_author_name 'Vittal, J.J.' 'Willis, C.J.' _chemical_formula_moiety ? _chemical_formula_sum 'C9 H6 F12 O3' _chemical_formula_weight 390.13 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _cell_length_a 11.7240(10) _cell_length_b 10.2650(10) _cell_length_c 11.350(2) _cell_angle_alpha 90 _cell_angle_beta 99.390(10) _cell_angle_gamma 90 _cell_volume 1347.6(3) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.923 _exptl_crystal_density_meas 1.923(2) _exptl_crystal_F_000 768 _exptl_absorpt_coefficient_mu 2.28 _diffrn_radiation_type Cu _diffrn_radiation_wavelength 1.54184 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z F(1) .0231(3) .1756(4) .4737(4) F(2) .0846(4) .1146(5) .3143(4) F(3) .1822(4) .0756(4) .4854(4) F(4) .0110(4) .4214(5) .3946(4) F(5) .1586(4) .5041(5) .3450(5) F(6) .0676(4) .3571(6) .2395(4) F(7) .2105(4) .7178(5) .7557(5) F(8) .2340(4) .6990(5) .5719(4) F(9) .3210(5) .8457(4) .6828(5) F(10) .3739(4) .6106(5) .9196(3) F(11) .4746(5) .7681(5) .8679(4) F(12) .5348(5) .5759(6) .8684(4) O(1) .2745(3) .2624(5) .3620(4) O(2) .3701(3) .4692(4) .4997(3) O(3) .4703(4) .6570(5) .6466(4) C(1) .1817(4) .2912(5) .4214(5) C(2) .2181(4) .3375(5) .5527(5) C(3) .3113(4) .4381(5) .5725(5) C(4) .3391(5) .4884(6) .7006(5) C(5) .3855(4) .6281(5) .7153(5) C(6) .1175(6) .1638(7) .4219(6) C(7) .1054(6) .3956(7) .3485(6) C(8) .2890(7) .7263(8) .6836(7) C(9) .4431(7) .6433(8) .8447(7) H(1) .319(5) .325(6) .377(5) H(3) .458(6) .615(7) .582(6) H(2A) .247 .253 .607 H(2B) .142 .378 .582 H(4A) .258 .486 .735 H(4B) .400 .423 .752