#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012340.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_2012340 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1308 _journal_page_last 1312 _publ_section_title ; 2,2',6,6'-Tetrachloro-4,4'-propane-2,2-diyldiphenol, 2,2',6,-tribromo-4,4'-propane-2,2-diyldiphenol and 2,2',6,6'-tetrabromo-4,4'-propane-2,2-diyldiphenol ; loop_ _publ_author_name 'Eriksson, Johan' 'Eriksson, Lars' _chemical_name_common 'Tetrachloro bisphenol A' _chemical_formula_moiety 'C15 H12 Cl4 O2' _chemical_formula_sum 'C15 H12 Cl4 O2' _chemical_formula_weight 366.05 _symmetry_cell_setting 'Orthorhombic' _symmetry_space_group_name_H-M 'P b c n' _symmetry_space_group_name_Hall '-P 2n 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-x, y, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 25.675(9) _cell_length_b 11.602(3) _cell_length_c 10.530(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3136.6(17) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.550 _diffrn_ambient_temperature 293(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 Cl1 .53872(4) -.02927(10) .10785(10) .0478(3) Uani d . 1 . . Cl Cl2 .63226(4) -.27957(9) .47048(12) .0512(3) Uani d . 1 . . Cl Cl3 .50709(4) .35165(10) .44769(13) .0644(4) Uani d . 1 . . Cl Cl4 .65296(4) .54535(10) .15129(12) .0560(4) Uani d . 1 . . Cl O1 .55563(9) -.23293(19) .2637(3) .0468(9) Uani d . 1 . . O H1 .5623 -.2884 .3091 .070 Uiso calc R 1 . . H O2 .55271(10) .5328(2) .2787(3) .0530(9) Uani d . 1 . . O H2 .5247 .5242 .3150 .080 Uiso calc R 1 . . H C1 .68558(14) .1512(4) .3862(4) .0319(11) Uani d . 1 . . C C2 .73417(14) .1468(4) .3003(4) .0536(14) Uani d . 1 . . C H2A .7538 .0784 .3188 .080 Uiso calc R 1 . . H H2B .7554 .2134 .3158 .080 Uiso calc R 1 . . H H2C .7236 .1458 .2129 .080 Uiso calc R 1 . . H C3 .70328(15) .1513(4) .5260(4) .0498(13) Uani d . 1 . . C H3A .7239 .0839 .5423 .075 Uiso calc R 1 . . H H3B .6733 .1510 .5804 .075 Uiso calc R 1 . . H H3C .7237 .2190 .5424 .075 Uiso calc R 1 . . H C4 .65264(14) .0458(3) .3535(4) .0269(9) Uani d . 1 . . C C5 .65745(14) -.0588(3) .4160(4) .0315(11) Uani d . 1 . . C H5 .6822 -.0663 .4798 .038 Uiso calc R 1 . . H C6 .62650(14) -.1521(3) .3860(4) .0305(10) Uani d . 1 . . C C7 .58851(14) -.1448(3) .2918(4) .0324(11) Uani d . 1 . . C C8 .58480(13) -.0415(3) .2275(3) .0291(10) Uani d . 1 . . C C9 .61605(13) .0506(3) .2552(4) .0311(10) Uani d . 1 . . C H9 .6129 .1178 .2077 .037 Uiso calc R 1 . . H C10 .65273(15) .2592(3) .3609(4) .0273(10) Uani d . 1 . . C C11 .66843(14) .3491(3) .2842(4) .0348(11) Uani d . 1 . . C H11 .7018 .3491 .2498 .042 Uiso calc R 1 . . H C12 .63489(16) .4391(3) .2581(4) .0351(10) Uani d . 1 . . C C13 .58500(16) .4435(3) .3084(4) .0383(12) Uani d . 1 . . C C14 .57022(14) .3537(4) .3886(4) .0384(12) Uani d . 1 . . C C15 .60333(15) .2652(3) .4148(4) .0336(11) Uani d . 1 . . C H15 .5927 .2073 .4700 .040 Uiso calc R 1 . . 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 Cl1 .0507(7) .0459(6) .0469(7) .0012(6) -.0230(6) .0019(7) Cl2 .0589(7) .0346(6) .0601(8) -.0002(6) -.0110(7) .0171(7) Cl3 .0478(7) .0542(7) .0913(11) .0121(7) .0256(8) .0075(9) Cl4 .0557(7) .0460(7) .0662(8) -.0114(7) -.0090(7) .0228(7) O1 .0474(17) .0246(14) .068(2) -.0036(15) -.0077(19) .0030(18) O2 .0372(17) .0332(15) .089(3) .0030(16) -.0101(18) .001(2) C1 .032(2) .029(2) .034(3) .002(2) -.004(2) .000(3) C2 .036(3) .044(3) .081(4) .002(3) .007(3) .004(3) C3 .053(3) .039(3) .058(3) -.010(3) -.023(3) -.002(3) C4 .027(2) .024(2) .029(2) .005(2) .003(2) .000(2) C5 .028(2) .037(3) .029(3) .006(2) -.009(2) .004(2) C6 .034(2) .026(2) .032(3) .003(2) -.003(2) .008(2) C7 .033(2) .025(2) .040(3) -.001(2) -.002(2) -.006(2) C8 .033(2) .030(2) .025(2) .007(2) -.006(2) .002(2) C9 .036(2) .026(2) .031(2) .002(2) .004(2) .003(2) C10 .028(2) .026(2) .028(3) -.003(2) -.006(2) -.002(2) C11 .029(2) .033(2) .042(3) -.008(2) .000(2) -.003(3) C12 .042(3) .024(2) .040(3) -.006(2) -.007(2) .004(2) C13 .038(3) .027(2) .049(3) .000(2) -.016(2) -.004(3) C14 .038(2) .028(2) .050(3) -.001(2) .007(2) -.002(3) C15 .044(3) .025(2) .031(3) -.002(2) .001(2) -.001(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 Cl1 C8 . 1.734(4) yes Cl2 C6 . 1.732(4) yes Cl3 C14 . 1.736(4) yes Cl4 C12 . 1.732(4) yes O1 C7 . 1.359(4) ? O1 H1 . .8200 ? O2 C13 . 1.363(4) ? O2 H2 . .8200 ? C1 C4 . 1.526(5) ? C1 C10 . 1.533(5) ? C1 C3 . 1.540(6) ? C1 C2 . 1.542(5) ? C2 H2A . .9600 ? C2 H2B . .9600 ? C2 H2C . .9600 ? C3 H3A . .9600 ? C3 H3B . .9600 ? C3 H3C . .9600 ? C4 C5 . 1.386(5) ? C4 C9 . 1.399(5) ? C5 C6 . 1.380(5) ? C5 H5 . .9300 ? C6 C7 . 1.394(5) ? C7 C8 . 1.379(5) ? C8 C9 . 1.368(5) ? C9 H9 . .9300 ? C10 C11 . 1.380(5) ? C10 C15 . 1.391(5) ? C11 C12 . 1.381(5) ? C11 H11 . .9300 ? C12 C13 . 1.387(5) ? C13 C14 . 1.394(5) ? C14 C15 . 1.361(5) ? C15 H15 . .9300 ?