#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2100154.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_2100154 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2005 _journal_volume 61 _journal_page_first 69 _journal_page_last 79 _chemical_formula_moiety 'C6 H5 F1 O1' _chemical_formula_sum 'C6 H5 F1 O1' _chemical_formula_weight 112.10 _symmetry_cell_setting 'Orthorhombic' _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 'x+1/2,-y+1/2,-z' '-x,y+1/2,-z+1/2' '-x+1/2,-y,z+1/2' _cell_length_a 5.7168(7) _cell_length_b 9.9997(19) _cell_length_c 17.868(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1021.4(3) _cell_formula_units_Z 8 _cell_measurement_temperature 403 _exptl_crystal_density_diffrn 1.458 _diffrn_ambient_temperature 403 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_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol O71 -0.0148(9) 0.1191(6) 0.4817(3) 0.1063 Uani 1.0000 . . O F81 0.0058(10) -0.0482(6) 0.3630(3) 0.1228 Uani 1.0000 . . F O72 -0.1484(8) 0.2974(7) 0.6168(3) 0.0811 Uani 1.0000 . . O F82 0.2395(8) 0.1434(10) 0.6241(3) 0.1001 Uani 1.0000 . . F H72 -0.1167 0.2361 0.5826 0.0893 Uiso 1.0000 . . H H71 0.1032 0.1227 0.4494 0.1108 Uiso 1.0000 . . H C11 -0.1810 0.0265 0.4703 0.077(3) Uiso 1.0000 . . C C21 -0.1667 -0.0579 0.4086 0.073(3) Uiso 1.0000 . . C C31 -0.3380 -0.1542 0.3967 0.089(4) Uiso 1.0000 . . C C41 -0.5238 -0.1661 0.4465 0.090(4) Uiso 1.0000 . . C C51 -0.5381 -0.0818 0.5081 0.083(4) Uiso 1.0000 . . C C61 -0.3667 0.0145 0.5200 0.074(3) Uiso 1.0000 . . C C12 0.0036 0.3138 0.6719 0.058(3) Uiso 1.0000 . . C C22 0.2033 0.2347 0.6748 0.064(3) Uiso 1.0000 . . C C32 0.3634 0.2514 0.7326 0.088(4) Uiso 1.0000 . . C C42 0.3239 0.3472 0.7875 0.078(4) Uiso 1.0000 . . C C52 0.1242 0.4264 0.7846 0.088(4) Uiso 1.0000 . . C C62 -0.0359 0.4097 0.7268 0.083(4) Uiso 1.0000 . . C H31 -0.3282 -0.2118 0.3546 0.1063 Uiso 1.0000 . . H H41 -0.6409 -0.2320 0.4383 0.1081 Uiso 1.0000 . . H H51 -0.6650 -0.0900 0.5422 0.0994 Uiso 1.0000 . . H H61 -0.3766 0.0722 0.5622 0.0890 Uiso 1.0000 . . H H32 0.4999 0.1973 0.7346 0.1056 Uiso 1.0000 . . H H42 0.4333 0.3587 0.8270 0.0940 Uiso 1.0000 . . H H52 0.0971 0.4919 0.8222 0.1055 Uiso 1.0000 . . H H62 -0.1724 0.4638 0.7249 0.0995 Uiso 1.0000 . . H 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 O71 0.087(5) 0.15(3) 0.084(5) -0.017(9) 0.011(4) -0.002(7) F81 0.108(4) 0.18(2) 0.082(4) 0.001(8) 0.018(3) -0.025(6) O72 0.089(5) 0.08(2) 0.077(4) -0.001(8) -0.015(4) -0.012(5) F82 0.113(5) 0.088(19) 0.099(4) -0.004(7) 0.022(4) -0.028(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O71 H71 . . 0.888 no O71 C11 . . 1.343(2) yes F81 C21 . . 1.283(5) yes O72 H72 . . 0.885 no O72 C12 . . 1.324(2) yes F82 C22 . . 1.303(7) yes C11 C21 . . 1.39 yes C11 C61 . . 1.39 yes C21 C31 . . 1.39 yes C31 C41 . . 1.39 yes C31 H31 . . 0.950 no C41 C51 . . 1.39 yes C41 H41 . . 0.950 no C51 C61 . . 1.39 yes C51 H51 . . 0.950 no C61 H61 . . 0.950 no C12 C22 . . 1.39 yes C12 C62 . . 1.39 yes C22 C32 . . 1.39 yes C32 C42 . . 1.39 yes C32 H32 . . 0.950 no C42 C52 . . 1.39 yes C42 H42 . . 0.950 no C52 C62 . . 1.39 yes C52 H52 . . 0.950 no C62 H62 . . 0.950 no