#------------------------------------------------------------------------------ #$Date: 2011-03-31 14:48:06 +0300 (Thu, 31 Mar 2011) $ #$Revision: 17004 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012499.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_2012499 loop_ _publ_author_name 'Boitsov, Stepan' 'Songstad, Jon' 'T\"ornroos, Karl W.' _publ_section_title ; 4-(Trifluoromethyl)benzonitrile ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first o66 _journal_page_last o68 _journal_volume 58 _journal_year 2002 _chemical_formula_moiety 'C8 H4 F3 N' _chemical_formula_sum 'C8 H4 F3 N' _chemical_formula_weight 171.12 _chemical_melting_point 313.0(10) _chemical_name_common 4-trifluoromethylbenzonitrile _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 102.835(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.2189(6) _cell_length_b 6.0621(3) _cell_length_c 15.0977(10) _cell_measurement_temperature 123(2) _cell_volume 733.43(8) _diffrn_ambient_temperature 123(2) _exptl_crystal_density_diffrn 1.550 _[local]_cod_cif_authors_sg_H-M 'P 21/n' _[local]_cod_cif_authors_sg_Hall -P2yn _cod_depositor_comments ; The following automatic conversions were performed: '_chemical_melting_point' value '312-314' was changed to '313.0(10)' - the average value was taken and precision was estimated. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_database_code 2012499 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' '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_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol F1 1.05225(10) .11424(14) .25672(5) .0457(2) Uani d . 1 . . F F2 .91875(10) .03120(12) .35907(5) .0419(2) Uani d . 1 . . F F3 .84468(9) .31119(13) .27290(5) .0426(2) Uani d . 1 . . F N 1.50418(13) .87351(17) .61878(6) .0346(2) Uani d . 1 . . N C1 1.30643(12) .61636(17) .50577(6) .0225(2) Uani d . 1 . . C C2 1.25432(13) .67997(17) .41489(7) .0256(2) Uani d . 1 . . C H2 1.2922 .8148 .3945 .031 Uiso calc R 1 . . H C3 1.14659(13) .54429(17) .35452(6) .0252(2) Uani d . 1 . . C H3 1.1096 .5861 .2927 .030 Uiso calc R 1 . . H C4 1.09343(12) .34637(16) .38561(6) .02092(19) Uani d . 1 . . C C5 1.14720(13) .28124(17) .47580(7) .0246(2) Uani d . 1 . . C H5 1.1110 .1448 .4957 .030 Uiso calc R 1 . . H C6 1.25416(13) .41693(17) .53667(6) .0253(2) Uani d . 1 . . C H6 1.2912 .3746 .5985 .030 Uiso calc R 1 . . H C7 1.41723(13) .75943(18) .56882(7) .0266(2) Uani d . 1 . . C C8 .97776(13) .20115(17) .31900(6) .0253(2) Uani d . 1 . . C 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 F1 .0448(4) .0590(5) .0351(4) -.0105(4) .0125(3) -.0244(4) F2 .0506(4) .0407(4) .0291(3) -.0221(3) -.0025(3) .0041(3) F3 .0349(4) .0414(4) .0404(4) .0020(3) -.0158(3) -.0002(3) N .0373(5) .0390(5) .0260(5) -.0081(4) .0040(4) -.0042(4) C1 .0209(4) .0265(5) .0194(4) -.0005(3) .0032(3) -.0030(3) C2 .0287(5) .0259(5) .0216(4) -.0034(4) .0042(4) .0025(4) C3 .0287(5) .0275(5) .0178(4) -.0010(4) .0019(3) .0029(3) C4 .0201(4) .0251(5) .0167(4) .0003(3) .0022(3) -.0003(3) C5 .0279(5) .0260(5) .0190(4) -.0033(4) .0032(4) .0032(3) C6 .0275(5) .0302(5) .0165(4) -.0020(4) .0013(3) .0015(3) C7 .0267(5) .0305(5) .0225(5) -.0022(4) .0053(4) -.0017(4) C8 .0272(5) .0272(5) .0199(4) -.0022(4) .0021(4) .0001(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 . 1.3978(13) yes C1 C6 . 1.3975(14) yes C1 C7 . 1.4500(13) yes C2 C3 . 1.3902(14) yes C3 C4 . 1.3935(14) yes C4 C5 . 1.3922(13) yes C4 C8 . 1.5050(13) yes C5 C6 . 1.3911(14) yes C7 N . 1.1482(14) yes C8 F1 . 1.3388(13) yes C8 F2 . 1.3390(12) yes C8 F3 . 1.3370(12) yes C2 H2 . .9500 ? C3 H3 . .9500 ? C5 H5 . .9500 ? C6 H6 . .9500 ?