#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/19/2001969.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001969
loop_
_publ_author_name
'Vittal, J. J.'
'Willis, C. J.'
_publ_section_title
;
 Structure of
 1,1,1,7,7,7-hexafluoro-2,6-dihydroxy-2,6-bis(trifluoromethyl)-4-heptanone
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              310
_journal_page_last               313
_journal_paper_doi               10.1107/S0108270192008515
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C9 H6 F12 O3'
_chemical_formula_weight         390.13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.390(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7240(10)
_cell_length_b                   10.2650(10)
_cell_length_c                   11.350(2)
_cell_volume                     1347.6(3)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    2.28
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_meas      1.923(2)
_exptl_crystal_F_000             768
_cod_data_source_file            cd1006.cif
_cod_data_source_block           cd1006_structure_1_of_1
_cod_database_code               2001969
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
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(2) C(3) C(4) 114.5(5)
C(4) C(5) C(8) 111.0(5)
C(8) C(5) C(9) 110.9(5)
C(5) O(3) H(3) 109(5)
F(1) C(6) F(3) 105.7(5)
F(4) C(7) F(5) 106.3(6)
F(5) C(7) F(6) 109.0(6)
F(7) C(8) F(9) 107.4(7)
F(10) C(9) F(11) 107.3(6)
F(11) C(9) F(12) 106.3(7)
F(2) C(6) C(1) 113.6(5)
F(4) C(7) C(1) 112.0(5)
F(6) C(7) C(1) 112.0(6)
F(8) C(8) C(5) 107.9(6)
F(10) C(9) C(5) 112.1(6)
F(12) C(9) C(5) 112.0(6)
O(1) C(1) C(2) 114.4(4)
O(1) C(1) C(7) 108.3(5)
O(2) C(3) C(4) 120.5(5)
O(3) C(5) C(8) 107.4(5)
C(2) C(1) C(6) 108.7(5)
C(6) C(1) C(7) 110.9(5)
C(3) C(4) C(5) 115.9(5)
C(4) C(5) C(9) 107.1(5)
C(1) O(1) H(1) 104(4)
F(1) C(6) F(2) 107.3(5)
F(2) C(6) F(3) 107.3(6)
F(4) C(7) F(6) 105.0(6)
F(7) C(8) F(8) 106.9(6)
F(8) C(8) F(9) 106.6(6)
F(10) C(9) F(12) 108.4(7)
F(1) C(6) C(1) 111.9(5)
F(3) C(6) C(1) 110.7(5)
F(5) C(7) C(1) 112.2(5)
F(7) C(8) C(5) 112.1(6)
F(9) C(8) C(5) 115.5(6)
F(11) C(9) C(5) 110.5(6)
O(1) C(1) C(6) 104.2(5)
O(2) C(3) C(2) 124.5(5)
O(3) C(5) C(4) 114.3(5)
O(3) C(5) C(9) 105.9(5)
C(2) C(1) C(7) 110.2(5)
C(1) C(2) C(3) 115.8(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1) C(1) 1.402(6)
O(3) C(5) 1.391(6)
C(1) C(6) 1.509(9)
C(2) C(3) 1.494(7)
C(4) C(5) 1.533(8)
C(5) C(9) 1.522(10)
F(2) C(6) 1.320(8)
F(4) C(7) 1.325(8)
F(6) C(7) 1.307(8)
F(8) C(8) 1.354(9)
F(10) C(9) 1.310(9)
F(12) C(9) 1.270(10)
O(3) H(3) 0.84(7)
O(2) C(3) 1.202(6)
C(1) C(2) 1.555(7)
C(1) C(7) 1.547(9)
C(3) C(4) 1.527(8)
C(5) C(8) 1.514(9)
F(1) C(6) 1.334(7)
F(3) C(6) 1.319(8)
F(5) C(7) 1.279(9)
F(7) C(8) 1.330(9)
F(9) C(8) 1.282(9)
F(11) C(9) 1.347(10)
O(1) H(1) 0.83(6)
