#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012457.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_2012457 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first o1 _journal_page_last o5 _publ_section_title ; Adducts of 1,1,1-tris(4-hydroxyphenyl)ethane with 1,2-bis(4-pyridyl)ethane and 1,2-bis(4-pyridyl)ethene: continuously interwoven structures in three dimensions ; loop_ _publ_author_name 'Zakaria, Choudhury M' 'Ferguson, George' 'Lough, Alan J.' 'Glidewell, Christopher' _chemical_formula_moiety 'C12 H10 N2, C20 H18 O3, C H4 O' _chemical_formula_sum 'C33 H32 N2 O4' _chemical_formula_iupac 'C12 H10 N2, C20 H18 O3, C H4 O' _chemical_formula_weight 520.61 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 11.8264(9) _cell_length_b 14.2158(9) _cell_length_c 16.8109(12) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2826.3(3) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.223 _diffrn_ambient_temperature 150(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 O1 .2045(3) -.0490(3) .2848(2) .0561(11) Uani d . 1 . . O O2 .1312(4) .2606(3) .7819(2) .0501(10) Uani d . 1 . . O O3 .4144(3) .5744(3) .3525(2) .0551(11) Uani d . 1 . . O C1 .0895(4) .2946(4) .4439(3) .0400(13) Uani d . 1 . . C C2 -.0310(4) .3264(4) .4233(3) .0458(14) Uani d . 1 . . C C11 .1193(4) .2023(4) .4002(3) .0394(13) Uani d . 1 . . C C12 .0349(5) .1374(4) .3789(3) .0450(14) Uani d . 1 . . C C13 .0612(5) .0548(4) .3409(3) .0487(15) Uani d . 1 . . C C14 .1726(5) .0327(4) .3232(3) .0436(14) Uani d . 1 . . C C15 .2576(5) .0944(4) .3439(3) .0495(15) Uani d . 1 . . C C16 .2294(4) .1778(4) .3820(3) .0447(14) Uani d . 1 . . C C21 .0967(4) .2817(4) .5350(3) .0396(13) Uani d . 1 . . C C22 .0716(5) .3574(4) .5850(3) .0447(14) Uani d . 1 . . C C23 .0820(5) .3528(4) .6658(3) .0434(14) Uani d . 1 . . C C24 .1185(4) .2701(4) .7016(3) .0396(13) Uani d . 1 . . C C25 .1439(5) .1944(4) .6539(3) .0470(14) Uani d . 1 . . C C26 .1333(4) .1997(4) .5711(3) .0437(14) Uani d . 1 . . C C31 .1761(4) .3720(4) .4204(3) .0378(13) Uani d . 1 . . C C32 .1576(5) .4327(4) .3564(3) .0449(14) Uani d . 1 . . C C33 .2388(5) .5006(4) .3337(3) .0461(14) Uani d . 1 . . C C34 .3398(4) .5070(4) .3749(3) .0417(13) Uani d . 1 . . C C35 .3607(4) .4452(4) .4376(3) .0443(14) Uani d . 1 . . C C36 .2783(4) .3800(4) .4603(3) .0425(14) Uani d . 1 . . C O4 .0484(3) -.1821(3) .2977(3) .0622(12) Uani d . 1 . . O C3 .0843(6) -.2770(4) .3092(4) .0665(19) Uani d . 1 . . C N41 .6098(4) .5851(3) .4268(3) .0473(12) Uani d . 1 . . N C42 .6364(5) .6162(5) .4993(3) .0541(16) Uani d . 1 . . C C43 .7478(5) .6248(5) .5260(3) .0551(16) Uani d . 1 . . C C44 .8363(4) .5987(4) .4764(3) .0418(13) Uani d . 1 . . C C45 .8089(5) .5678(4) .4012(3) .0492(15) Uani d . 1 . . C C46 .6964(5) .5615(4) .3787(3) .0487(14) Uani d . 1 . . C C47 .9559(4) .6054(4) .5015(3) .0439(14) Uani d . 1 . . C N51 1.3371(4) .6634(4) .6443(3) .0606(14) Uani d . 1 . . N C52 1.3093(5) .6232(5) .5749(4) .069(2) Uani d . 1 . . C C53 1.1983(5) .6113(5) .5487(4) .0608(18) Uani d . 1 . . C C54 1.1125(5) .6423(4) .5952(3) .0470(15) Uani d . 1 . . C C55 1.1392(5) .6828(5) .6674(4) .0625(18) Uani d . 1 . . C C56 1.2518(6) .6925(5) .6894(4) .0626(18) Uani d . 1 . . C C57 .9919(5) .6339(4) .5706(3) .0489(15) Uani d . 1 . . C H1 .1477 -.0734 .2630 .084 Uiso calc R 1 . . H H2 .1109 .3105 .8045 .075 Uiso calc R 1 . . H H3 .4719 .5718 .3818 .083 Uiso calc R 1 . . H H2A -.0856 .2851 .4497 .069 Uiso calc R 1 . . H H2B -.0420 .3233 .3656 .069 Uiso calc R 1 . . H H2C -.0423 .3913 .4415 .069 Uiso calc R 1 . . H H12 -.0418 .1509 .3910 .054 Uiso calc R 1 . . H H13 .0025 .0124 .3265 .058 Uiso calc R 1 . . H H15 .3343 .0801 .3322 .059 Uiso calc R 1 . . H H16 .2884 .2199 .3962 .054 Uiso calc R 1 . . H H22 .0463 .4145 .5618 .054 Uiso calc R 1 . . H H23 .0643 .4061 .6975 .052 Uiso calc R 1 . . H H25 .1690 .1374 .6776 .056 Uiso calc R 1 . . H H26 .1515 .1465 .5394 .052 Uiso calc R 1 . . H H32 .0889 .4282 .3274 .054 Uiso calc R 1 . . H H33 .2240 .5417 .2903 .055 Uiso calc R 1 . . H H35 .4309 .4474 .4650 .053 Uiso calc R 1 . . H H36 .2927 .3400 .5045 .051 Uiso calc R 1 . . H H4 -.0118 -.1728 .3229 .093 Uiso calc R 1 . . H H3A .1501 -.2898 .2754 .100 Uiso calc R 1 . . H H3B .0226 -.3198 .2949 .100 Uiso calc R 1 . . H H3C .1048 -.2864 .3651 .100 Uiso calc R 1 . . H H42 .5769 .6333 .5343 .065 Uiso calc R 1 . . H H43 .7629 .6484 .5777 .066 Uiso calc R 1 . . H H45 .8669 .5509 .3649 .059 Uiso calc R 1 . . H H46 .6795 .5393 .3268 .058 Uiso calc R 1 . . H H47 1.0116 .5873 .4638 .053 Uiso calc R 1 . . H H52 1.3687 .6016 .5416 .083 Uiso calc R 1 . . H H53 1.1831 .5820 .4991 .073 Uiso calc R 1 . . H H55 1.0808 .7040 .7018 .075 Uiso calc R 1 . . H H56 1.2686 .7212 .7391 .075 Uiso calc R 1 . . H H57 .9362 .6508 .6088 .059 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 O1 .065(3) .047(3) .056(2) -.002(2) .013(2) -.012(2) O2 .064(3) .048(3) .038(2) -.003(2) -.0025(19) .0007(18) O3 .047(2) .062(3) .056(2) -.019(2) -.0120(19) .018(2) C1 .040(3) .042(3) .038(3) -.003(3) -.001(2) .004(2) C2 .045(3) .048(4) .045(3) -.002(3) -.003(3) .003(3) C11 .040(3) .041(3) .037(3) -.005(3) .002(2) .001(2) C12 .038(3) .052(4) .045(3) .001(3) .003(3) -.002(3) C13 .048(4) .046(4) .052(3) -.011(3) .001(3) -.002(3) C14 .053(4) .039(3) .039(3) .001(3) .014(3) -.005(3) C15 .044(3) .052(4) .053(3) -.004(3) .007(3) -.008(3) C16 .038(3) .048(4) .048(3) -.004(3) .002(3) -.001(3) C21 .041(3) .041(3) .036(3) -.001(3) .000(2) .002(3) C22 .054(3) .038(3) .042(3) .004(3) .003(3) .004(3) C23 .053(3) .037(3) .040(3) .003(3) .005(3) -.006(3) C24 .037(3) .047(3) .035(3) -.002(3) .001(2) .001(3) C25 .051(3) .044(3) .045(3) .002(3) -.001(3) .008(3) C26 .046(3) .039(3) .046(3) .000(3) .001(3) .001(3) C31 .037(3) .041(3) .035(3) -.002(3) -.002(2) .001(3) C32 .043(3) .047(3) .044(3) .001(3) -.007(3) .004(3) C33 .047(3) .049(4) .042(3) -.001(3) -.009(3) .011(3) C34 .037(3) .047(3) .041(3) -.006(3) .002(3) .005(3) C35 .037(3) .055(4) .041(3) .001(3) -.006(2) .006(3) C36 .043(3) .045(3) .039(3) .002(3) .001(2) .011(3) O4 .049(3) .051(3) .086(3) -.007(2) .018(2) -.005(2) C3 .057(4) .047(4) .096(5) .000(3) .014(4) -.001(4) N41 .043(3) .049(3) .050(3) -.007(2) -.002(2) .004(2) C42 .041(3) .069(4) .053(4) .004(3) .003(3) -.003(3) C43 .050(4) .070(4) .045(3) -.003(3) -.001(3) -.005(3) C44 .045(3) .042(3) .038(3) .000(3) .003(3) .006(3) C45 .045(3) .058(4) .045(3) .004(3) .003(3) .002(3) C46 .055(4) .041(3) .050(3) -.004(3) -.006(3) .003(3) C47 .038(3) .048(4) .046(3) -.002(3) .004(3) -.004(3) N51 .051(3) .063(3) .068(3) .006(3) -.012(3) -.011(3) C52 .040(4) .094(5) .074(5) -.002(4) -.010(3) -.033(4) C53 .033(3) .090(5) .059(4) -.001(3) .004(3) -.026(4) C54 .045(3) .045(3) .051(3) .002(3) -.010(3) .000(3) C55 .061(4) .068(4) .059(4) .015(4) -.012(3) -.014(3) C56 .055(4) .068(4) .065(4) .011(4) -.019(3) -.012(4) C57 .043(3) .052(4) .052(3) .007(3) .000(3) -.002(3) 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 O1 C14 . 1.381(6) no O1 H1 . .84 no O2 C24 . 1.364(6) no O2 H2 . .84 no O3 C34 . 1.355(6) no O3 H3 . .84 no C1 C2 . 1.535(7) no C1 C21 . 1.545(7) no C1 C11 . 1.545(8) no C1 C31 . 1.554(7) no C2 H2A . .98 no C2 H2B . .98 no C2 H2C . .98 no C11 C16 . 1.382(7) no C11 C12 . 1.406(7) no C12 C13 . 1.371(8) no C12 H12 . .95 no C13 C14 . 1.387(8) no C13 H13 . .95 no C14 C15 . 1.379(8) no C15 C16 . 1.388(7) no C15 H15 . .95 no C16 H16 . .95 no C21 C26 . 1.384(7) no C21 C22 . 1.397(7) no C22 C23 . 1.365(7) no C22 H22 . .95 no C23 C24 . 1.390(7) no C23 H23 . .95 no C24 C25 . 1.376(7) no C25 C26 . 1.398(7) no C25 H25 . .95 no C26 H26 . .95 no C31 C36 . 1.387(7) no C31 C32 . 1.396(7) no C32 C33 . 1.414(8) no C32 H32 . .95 no C33 C34 . 1.385(8) no C33 H33 . .95 no C34 C35 . 1.394(7) no C35 C36 . 1.397(7) no C35 H35 . .95 no C36 H36 . .95 no O4 C3 . 1.427(7) no O4 H4 . .84 no C3 H3A . .98 no C3 H3B . .98 no C3 H3C . .98 no N41 C42 . 1.333(7) no N41 C46 . 1.347(7) no C42 C43 . 1.397(8) no C42 H42 . .95 no C43 C44 . 1.388(7) no C43 H43 . .95 no C44 C45 . 1.377(7) no C44 C47 . 1.480(7) no C45 C46 . 1.386(7) no C45 H45 . .95 no C46 H46 . .95 no C47 C57 . 1.301(7) no C47 H47 . .95 no N51 C56 . 1.328(7) no N51 C52 . 1.339(7) no C52 C53 . 1.395(8) no C52 H52 . .95 no C53 C54 . 1.354(7) no C53 H53 . .95 no C54 C55 . 1.379(8) no C54 C57 . 1.490(7) no C55 C56 . 1.390(8) no C55 H55 . .95 no C56 H56 . .95 no C57 H57 . .95 no