#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/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_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 _[local]_cod_data_source_file cd1006.cif _[local]_cod_data_source_block cd1006_structure_1_of_1 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_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) 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) _cod_database_code 2001969