#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200200.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_2200200 loop_ _publ_author_name 'Lehmler, Hans-Joachim' 'Parkin, Sean' 'Robertson, Larry W.' _publ_section_title ; 2,3,4'-Trichlorobiphenyl ; _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first o111 _journal_page_last o112 _journal_volume 57 _journal_year 2001 _chemical_formula_moiety 'C12 H7 Cl3' _chemical_formula_sum 'C12 H7 Cl3' _chemical_formula_weight 257.53 _chemical_melting_point 68.5(5) _space_group_IT_number 9 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.00 _cell_angle_beta 94.510(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 3.9010(10) _cell_length_b 17.398(2) _cell_length_c 15.749(2) _cell_measurement_temperature 173.0(10) _cell_volume 1065.6(3) _diffrn_ambient_temperature 173.0(10) _exptl_crystal_density_diffrn 1.605 _[local]_cod_cif_authors_sg_H-M 'C c' _cod_depositor_comments ; The following automatic conversions were performed: '_chemical_melting_point' value '68-69' was changed to '68.5(5)' - 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 2200200 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, 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 C1 .3350(5) .62904(10) .90812(11) .0174(4) Uani d . 1 . . C C2 .2276(5) .64033(11) .99002(12) .0197(4) Uani d . 1 . . C H2 .1258 .6878 1.0041 .024 Uiso calc R 1 . . H C3 .2689(5) .58249(12) 1.05089(12) .0230(4) Uani d . 1 . . C H3 .1923 .5899 1.1061 .028 Uiso calc R 1 . . H C4 .4221(5) .51421(11) 1.03046(12) .0213(4) Uani d . 1 . . C C5 .5279(5) .50121(11) .95014(13) .0224(4) Uani d . 1 . . C H5 .6307 .4537 .9367 .027 Uiso calc R 1 . . H C6 .4816(5) .55854(11) .88965(12) .0212(4) Uani d . 1 . . C H7 .5514 .5497 .8340 .025 Uiso calc R 1 . . H C7 .2830(5) .68775(11) .83908(11) .0182(4) Uani d . 1 . . C C8 .3923(5) .76414(11) .84685(11) .0176(4) Uani d . 1 . . C C9 .3536(5) .81375(11) .77730(11) .0193(4) Uani d . 1 . . C C10 .2017(5) .78876(12) .69979(12) .0237(5) Uani d . 1 . . C H10 .1773 .8228 .6525 .028 Uiso calc R 1 . . H C11 .0853(5) .71345(12) .69176(12) .0234(5) Uani d . 1 . . C H11 -.0238 .6959 .6393 .028 Uiso calc R 1 . . H C12 .1293(5) .66408(12) .76062(11) .0214(4) Uani d . 1 . . C H12 .0523 .6125 .7542 .026 Uiso calc R 1 . . H Cl1 .47874(13) .44278(3) 1.10768(3) .03361(15) Uani d . 1 . . Cl Cl2 .58842(10) .79900(3) .94221(3) .02358(12) Uani d . 1 . . Cl Cl3 .50181(12) .90755(3) .78489(3) .02713(13) Uani d . 1 . . Cl 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 C1 .0162(10) .0186(9) .0171(8) -.0017(8) -.0008(7) -.0022(8) C2 .0199(10) .0201(10) .0192(9) -.0002(8) .0019(7) -.0021(7) C3 .0226(11) .0286(11) .0182(9) -.0020(9) .0033(8) .0002(8) C4 .0178(11) .0228(11) .0230(10) -.0037(9) -.0012(8) .0048(8) C5 .0220(11) .0176(10) .0277(10) -.0015(8) .0026(8) -.0035(9) C6 .0230(11) .0228(11) .0183(9) -.0016(9) .0052(8) -.0032(7) C7 .0153(9) .0213(10) .0184(9) .0023(8) .0037(7) -.0001(8) C8 .0176(10) .0199(10) .0153(8) .0028(8) .0026(7) -.0039(7) C9 .0177(10) .0188(10) .0218(9) .0030(8) .0050(8) -.0007(8) C10 .0257(11) .0266(11) .0190(9) .0051(9) .0031(8) .0036(8) C11 .0213(11) .0304(12) .0184(9) -.0003(9) .0005(8) -.0033(8) C12 .0229(11) .0213(10) .0205(9) -.0026(9) .0053(8) -.0043(8) Cl1 .0389(3) .0306(3) .0314(3) .0023(3) .0032(2) .0135(2) Cl2 .0287(3) .0216(2) .0198(2) -.0015(2) -.00219(18) -.00353(19) Cl3 .0350(3) .0182(2) .0290(2) -.0007(2) .0073(2) .0005(2) 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 C6 . 1.394(3) ? C1 C2 . 1.401(2) ? C1 C7 . 1.494(3) yes C2 C3 . 1.391(3) ? C2 H2 . .9500 ? C3 C4 . 1.379(3) ? C3 H3 . .9500 ? C4 C5 . 1.380(3) ? C4 Cl1 . 1.7408(19) yes C5 C6 . 1.381(3) ? C5 H5 . .9500 ? C6 H7 . .9500 ? C7 C12 . 1.392(3) ? C7 C8 . 1.398(3) ? C8 C9 . 1.393(3) ? C8 Cl2 . 1.7401(18) yes C9 C10 . 1.384(3) ? C9 Cl3 . 1.7323(19) yes C10 C11 . 1.389(3) ? C10 H10 . .9500 ? C11 C12 . 1.384(3) ? C11 H11 . .9500 ? C12 H12 . .9500 ?