#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/01/2100153.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_2100153 _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 69 _journal_page_last 79 _journal_volume 61 _journal_year 2005 _chemical_formula_moiety 'C6 H5 F1 O1' _chemical_formula_sum 'C6 H5 F O' _chemical_formula_weight 112.10 _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 100.234(2) _cell_angle_gamma 90 _cell_formula_units_Z 12 _cell_length_a 17.1336(10) _cell_length_b 8.2766(5) _cell_length_c 11.4975(7) _cell_measurement_temperature 150 _cell_volume 1604.50(17) _diffrn_ambient_temperature 150 _exptl_crystal_density_diffrn 1.392 _[local]_cod_cif_authors_sg_H-M 'C 2/c' _[local]_cod_chemical_formula_sum_orig 'C6 H5 F1 O1' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2100153 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z x+1/2,y+1/2,z -x+1/2,-y+1/2,-z -x,y,-z+1/2 x,-y,z+1/2 -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 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 C11 0.63513(11) 0.0773(3) 0.59162(18) 0.0371 Uani 1.0000 . . C C21 0.66814(13) -0.0140(3) 0.5134(2) 0.0457 Uani 1.0000 . . C C31 0.74867(14) -0.0170(3) 0.5146(2) 0.0545 Uani 1.0000 . . C C41 0.79752(13) 0.0740(4) 0.5970(2) 0.0560 Uani 1.0000 . . C C51 0.76568(13) 0.1655(4) 0.6765(2) 0.0542 Uani 1.0000 . . C C61 0.68456(13) 0.1672(3) 0.67446(19) 0.0446 Uani 1.0000 . . C O71 0.55429(9) 0.0768(2) 0.58623(14) 0.0443 Uani 1.0000 . . O F81 0.61874(8) -0.1033(2) 0.43296(13) 0.0707 Uani 1.0000 . . F C12 0.5000 0.4249(4) 0.7500 0.0319 Uani 1.0000 . . C C22 0.53050(11) 0.5110(3) 0.66635(18) 0.0377 Uani 1.0000 . . C C32 0.53071(13) 0.6767(3) 0.6650(2) 0.0484 Uani 1.0000 . . C C42 0.5000 0.7589(4) 0.7500 0.0560 Uani 1.0000 . . C O72 0.5000 0.2598(3) 0.7500 0.0454 Uani 1.0000 . . O F82 0.56421(14) 0.4402(3) 0.5881(2) 0.0438 Uani 0.5000 . . F H72 0.511(3) 0.214(6) 0.694(4) 0.0500 Uiso 0.5000 . . H H71 0.541(3) 0.145(5) 0.632(4) 0.0527 Uiso 0.5000 . . H H712 0.527(2) 0.032(6) 0.527(3) 0.0527 Uiso 0.5000 . . H H31 0.7701 -0.0811 0.4593 0.0665 Uiso 1.0000 . . H H41 0.8532 0.0737 0.5990 0.0666 Uiso 1.0000 . . H H51 0.7996 0.2284 0.7335 0.0635 Uiso 1.0000 . . H H61 0.6631 0.2304 0.7302 0.0531 Uiso 1.0000 . . H H32 0.5519 0.7337 0.6059 0.0566 Uiso 1.0000 . . H H42 0.5000 0.8737 0.7500 0.0645 Uiso 1.0000 . . H H62 0.5521 0.4541 0.6077 0.0449 Uiso 0.5000 . . 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 C11 0.0317(10) 0.0416(13) 0.0380(12) -0.0015(10) 0.0063(9) 0.0065(10) C21 0.0365(12) 0.0536(15) 0.0462(13) -0.0059(11) 0.0048(10) -0.0052(12) C31 0.0407(12) 0.0704(18) 0.0553(15) 0.0058(13) 0.0160(11) -0.0029(14) C41 0.0303(11) 0.083(2) 0.0535(15) 0.0011(13) 0.0037(11) 0.0092(15) C51 0.0368(12) 0.0772(19) 0.0447(14) -0.0074(12) -0.0035(11) 0.0023(13) C61 0.0389(12) 0.0545(15) 0.0393(13) -0.0008(11) 0.0044(10) -0.0013(11) O71 0.0310(8) 0.0479(11) 0.0544(11) -0.0031(7) 0.0084(7) -0.0049(8) F81 0.0471(8) 0.0907(12) 0.0761(10) -0.0108(8) 0.0159(7) -0.0408(10) C12 0.0267(13) 0.0319(16) 0.0356(15) 0.0000 0.0012(11) 0.0000 C22 0.0297(10) 0.0443(13) 0.0383(12) 0.0039(10) 0.0043(9) 0.0079(11) C32 0.0439(13) 0.0409(14) 0.0567(15) -0.0054(11) -0.0009(11) 0.0184(12) C42 0.059(2) 0.0324(19) 0.070(3) 0.0000 -0.0073(19) 0.0000 O72 0.0623(15) 0.0312(13) 0.0416(14) 0.0000 0.0065(12) 0.0000 F82 0.0513(14) 0.0443(16) 0.0399(14) 0.0068(12) 0.0194(11) 0.0049(12) 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 C11 C21 . . 1.371(3) yes C11 C61 . . 1.375(3) yes C11 O71 . . 1.375(2) yes C21 C31 . . 1.378(3) yes C21 F81 . . 1.357(2) yes C31 C41 . . 1.372(3) yes C31 H31 . . 0.950 no C41 C51 . . 1.373(4) yes C41 H41 . . 0.950 no C51 C61 . . 1.386(3) yes C51 H51 . . 0.950 no C61 H61 . . 0.950 no O71 H71 . . 0.830(19) no O71 H712 . . 0.836(19) no C12 C22 . 5_656 1.373(2) yes C12 C22 . . 1.373(2) yes C12 O72 . . 1.366(4) yes C22 C32 . . 1.372(3) yes C22 F82 . . 1.293(3) yes C22 H62 . . 0.950 no C32 C42 . . 1.371(3) yes C32 H32 . . 0.950 no C42 H42 . . 0.950 no O72 H72 . 5_656 0.80(3) no O72 H72 . . 0.80(3) no