#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/23/2012341.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_2012341 _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 'Tribromo bisphenol A' _chemical_formula_moiety 'C15 H13 Br3 O2' _chemical_formula_sum 'C15 H13 Br3 O2' _chemical_formula_weight 464.98 _symmetry_cell_setting 'orthorhombic' _symmetry_space_group_name_H-M 'F d d 2' _symmetry_space_group_name_Hall 'F 2 -2d' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'x+1/4, -y+1/4, z+1/4' '-x+1/4, y+1/4, z+1/4' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' 'x+1/4, -y+3/4, z+3/4' '-x+1/4, y+3/4, z+3/4' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' 'x+3/4, -y+1/4, z+3/4' '-x+3/4, y+1/4, z+3/4' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' 'x+3/4, -y+3/4, z+1/4' '-x+3/4, y+3/4, z+1/4' _cell_length_a 19.545(3) _cell_length_b 30.971(4) _cell_length_c 10.0335(19) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 6073.6(16) _cell_formula_units_Z 16 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 2.034 _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 Br1 .04130(3) .251655(17) .20723(6) .01990(14) Uani d . 1 . . Br Br2 .36051(3) .238662(17) -.14632(5) .02046(14) Uani d . 1 . . Br Br3 .26465(4) .400527(18) -.32651(5) .02824(16) Uani d . 1 . . Br O1 .3320(2) .31433(13) -.3416(4) .0237(9) Uani d . 1 . . O H1 .3586 .2938 -.3424 .036 Uiso calc R 1 . . H O2 .0917(2) .24357(14) .5008(4) .0245(9) Uani d . 1 . . O H2 .0524 .2436 .4722 .037 Uiso calc R 1 . . H C1 .2617(3) .35635(16) .1956(5) .0138(11) Uani d . 1 . . C C2 .2242(3) .39992(16) .2086(6) .0178(12) Uani d . 1 . . C H2A .1791 .3975 .1714 .027 Uiso calc R 1 . . H H2B .2493 .4218 .1616 .027 Uiso calc R 1 . . H H2C .2209 .4077 .3010 .027 Uiso calc R 1 . . H C3 .3334(3) .3616(2) .2562(6) .0219(12) Uani d . 1 . . C H3A .3297 .3746 .3427 .033 Uiso calc R 1 . . H H3B .3607 .3796 .1993 .033 Uiso calc R 1 . . H H3C .3546 .3337 .2644 .033 Uiso calc R 1 . . H C4 .2189(3) .32320(16) .2718(5) .0120(10) Uani d . 1 . . C C5 .1617(3) .30387(15) .2131(5) .0118(9) Uani d . 1 . . C H5 .1521 .3088 .1236 .014 Uiso calc R 1 . . H C6 .1194(3) .27745(17) .2879(5) .0134(10) Uani d . 1 . . C C7 .1320(3) .26925(17) .4211(6) .0157(11) Uani d . 1 . . C C8 .1889(3) .28782(18) .4793(6) .0189(11) Uani d . 1 . . C H8 .1986 .2825 .5686 .023 Uiso calc R 1 . . H C9 .2314(3) .31417(17) .4056(5) .0158(11) Uani d . 1 . . C H9 .2695 .3263 .4464 .019 Uiso calc R 1 . . H C10 .2724(3) .34332(16) .0512(5) .0110(10) Uani d . 1 . . C C11 .2603(3) .37152(16) -.0552(6) .0162(11) Uani d . 1 . . C H11 .2390 .3979 -.0391 .019 Uiso calc R 1 . . H C12 .2795(3) .36073(17) -.1853(5) .0155(11) Uani d . 1 . . C C13 .3108(3) .32183(18) -.2145(5) .0142(10) Uani d . 1 . . C C14 .3197(3) .29320(16) -.1094(5) .0135(10) Uani d . 1 . . C C15 .3013(3) .30340(17) .0206(5) .0140(10) Uani d . 1 . . C H15 .3083 .2833 .0882 .017 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 Br1 .0136(3) .0242(3) .0219(3) -.0077(2) -.0028(2) .0005(2) Br2 .0214(3) .0202(3) .0197(3) .0047(2) .0039(2) -.0015(2) Br3 .0455(4) .0232(3) .0160(3) .0082(3) -.0032(2) .0040(2) O1 .029(2) .029(2) .0128(18) .0070(18) -.0002(16) -.0004(16) O2 .019(2) .032(2) .022(2) -.0091(19) .0000(18) .0102(17) C1 .008(3) .016(2) .018(3) -.0016(19) .000(2) -.002(2) C2 .024(3) .012(3) .018(3) .001(2) .006(2) -.002(2) C3 .016(3) .032(3) .019(3) -.012(2) -.001(2) -.005(2) C4 .009(3) .014(2) .014(2) .0008(19) .0012(19) .0001(19) C5 .012(3) .013(2) .010(2) .0000(19) .0000(19) .0004(19) C6 .006(3) .016(2) .019(3) .0038(19) -.002(2) -.002(2) C7 .017(3) .013(2) .017(3) .003(2) .004(2) .004(2) C8 .023(3) .023(3) .011(2) .001(2) -.001(2) .005(2) C9 .014(3) .019(3) .014(3) -.004(2) -.004(2) .002(2) C10 .006(2) .015(2) .012(2) -.0034(19) .0007(18) .0011(19) C11 .017(3) .015(2) .016(3) .003(2) -.002(2) -.001(2) C12 .018(3) .015(2) .014(2) .001(2) -.004(2) .004(2) C13 .012(3) .022(2) .009(2) -.003(2) -.0035(19) -.004(2) C14 .007(3) .015(2) .018(3) .0018(19) -.0023(19) -.002(2) C15 .010(3) .016(3) .016(3) .001(2) .000(2) .002(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 Br1 C6 . 1.903(5) yes Br2 C14 . 1.905(5) yes Br3 C12 . 1.900(5) yes O1 C13 . 1.361(7) ? O1 H1 . .8200 ? O2 C7 . 1.376(7) ? O2 H2 . .8200 ? C1 C10 . 1.520(7) yes C1 C4 . 1.528(7) yes C1 C3 . 1.537(7) yes C1 C2 . 1.541(7) yes C2 H2A . .9600 ? C2 H2B . .9600 ? C2 H2C . .9600 ? C3 H3A . .9600 ? C3 H3B . .9600 ? C3 H3C . .9600 ? C4 C9 . 1.393(7) ? C4 C5 . 1.398(7) ? C5 C6 . 1.385(7) ? C5 H5 . .9300 ? C6 C7 . 1.382(7) ? C7 C8 . 1.381(8) ? C8 C9 . 1.380(8) ? C8 H8 . .9300 ? C9 H9 . .9300 ? C10 C15 . 1.393(7) ? C10 C11 . 1.400(7) ? C11 C12 . 1.398(8) ? C11 H11 . .9300 ? C12 C13 . 1.383(8) ? C13 C14 . 1.388(7) ? C14 C15 . 1.390(7) ? C15 H15 . .9300 ? _cod_database_code 2012341