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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$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