#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012456.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_2012456 _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 H12 N2, 2C20 H18 O3' _chemical_formula_sum 'C52 H48 N2 O6' _chemical_formula_iupac 'C12 H12 N2, 2C20 H18 O3' _chemical_formula_weight 796.92 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.2076(2) _cell_length_b 10.6559(2) _cell_length_c 10.9341(2) _cell_angle_alpha 100.9920(16) _cell_angle_beta 109.4530(14) _cell_angle_gamma 101.6700(11) _cell_volume 1054.49(3) _cell_formula_units_Z 1 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.255 _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 1.07976(11) .19588(11) .54229(9) .0364(3) Uani d . 1 . . O O2 1.24756(12) .34767(10) -.20730(9) .0363(2) Uani d . 1 . . O O3 1.07237(12) -.50019(10) -.14460(11) .0426(3) Uani d . 1 . . O C1 1.34508(13) .04092(12) .17400(12) .0237(3) Uani d . 1 . . C C2 1.51061(13) .07340(14) .25400(13) .0299(3) Uani d . 1 . . C C11 1.27299(13) .08509(12) .27198(12) .0241(3) Uani d . 1 . . C C12 1.31224(17) .06065(16) .39778(14) .0392(4) Uani d . 1 . . C C13 1.24684(18) .09705(18) .48618(14) .0443(4) Uani d . 1 . . C C14 1.13922(14) .15989(13) .45060(12) .0280(3) Uani d . 1 . . C C15 1.09683(13) .18381(13) .32569(12) .0259(3) Uani d . 1 . . C C16 1.16273(13) .14611(13) .23781(12) .0262(3) Uani d . 1 . . C C21 1.32052(13) .11895(12) .06746(12) .0234(3) Uani d . 1 . . C C22 1.38429(14) .25688(13) .10620(12) .0281(3) Uani d . 1 . . C C23 1.35965(15) .33185(13) .01504(13) .0300(3) Uani d . 1 . . C C24 1.27008(14) .26951(13) -.11934(12) .0276(3) Uani d . 1 . . C C25 1.20579(14) .13329(13) -.16115(12) .0284(3) Uani d . 1 . . C C26 1.23157(13) .05955(12) -.06776(12) .0261(3) Uani d . 1 . . C C31 1.27828(13) -.10920(12) .10285(12) .0241(3) Uani d . 1 . . C C32 1.35497(14) -.18380(13) .05045(13) .0307(3) Uani d . 1 . . C C33 1.28890(15) -.31416(13) -.03031(14) .0336(3) Uani d . 1 . . C C34 1.14415(15) -.37398(13) -.06062(13) .0307(3) Uani d . 1 . . C C35 1.06642(14) -.30349(13) -.00677(13) .0310(3) Uani d . 1 . . C C36 1.13350(13) -.17336(13) .07377(13) .0281(3) Uani d . 1 . . C N41 .86824(12) .30647(12) .49551(11) .0327(3) Uani d . 1 . . N C42 .81396(16) .29772(16) .58974(15) .0395(3) Uani d . 1 . . C C43 .71869(17) .36662(18) .61082(15) .0457(4) Uani d . 1 . . C C44 .67745(15) .45044(15) .53263(16) .0406(4) Uani d . 1 . . C C45 .73375(16) .45926(15) .43425(17) .0408(3) Uani d . 1 . . C C46 .82787(15) .38664(14) .41886(15) .0360(3) Uani d . 1 . . C C47 .57473(17) .52853(18) .55278(19) .0561(5) Uani d . 1 . . C H1 1.0110 .2263 .5072 .055 Uiso calc R 1 . . H H2 1.1993 .2986 -.2865 .054 Uiso calc R 1 . . H H3 1.1316 -.5353 -.1652 .064 Uiso calc R 1 . . H H2A 1.5291 .0120 .3097 .045 Uiso calc R 1 . . H H2B 1.5481 .1654 .3122 .045 Uiso calc R 1 . . H H2C 1.5592 .0634 .1906 .045 Uiso calc R 1 . . H H12 1.3860 .0178 .4239 .047 Uiso calc R 1 . . H H13 1.2759 .0788 .5714 .053 Uiso calc R 1 . . H H15 1.0225 .2261 .2997 .031 Uiso calc R 1 . . H H16 1.1316 .1625 .1518 .031 Uiso calc R 1 . . H H22 1.4464 .3004 .1979 .034 Uiso calc R 1 . . H H23 1.4038 .4255 .0443 .036 Uiso calc R 1 . . H H25 1.1443 .0902 -.2531 .034 Uiso calc R 1 . . H H26 1.1870 -.0341 -.0975 .031 Uiso calc R 1 . . H H32 1.4546 -.1443 .0706 .037 Uiso calc R 1 . . H H33 1.3434 -.3627 -.0650 .040 Uiso calc R 1 . . H H35 .9676 -.3444 -.0251 .037 Uiso calc R 1 . . H H36 1.0793 -.1262 .1104 .034 Uiso calc R 1 . . H H42 .8421 .2414 .6452 .047 Uiso calc R 1 . . H H43 .6818 .3564 .6786 .055 Uiso calc R 1 . . H H45 .7077 .5151 .3776 .049 Uiso calc R 1 . . H H46 .8654 .3940 .3510 .043 Uiso calc R 1 . . H H47A .5706 .5311 .6424 .067 Uiso calc R 1 . . H H47B .6133 .6215 .5526 .067 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 .0413(6) .0546(7) .0281(5) .0307(5) .0193(4) .0159(4) O2 .0528(6) .0311(5) .0297(5) .0161(5) .0168(5) .0128(4) O3 .0437(6) .0261(5) .0517(6) .0065(4) .0179(5) .0011(4) C1 .0223(6) .0273(6) .0220(5) .0093(5) .0088(5) .0057(5) C2 .0236(6) .0348(7) .0297(6) .0106(5) .0079(5) .0072(5) C11 .0249(6) .0250(6) .0228(6) .0091(5) .0092(5) .0054(5) C12 .0479(8) .0579(9) .0317(7) .0386(8) .0205(6) .0225(7) C13 .0559(9) .0717(11) .0298(7) .0451(9) .0235(7) .0274(7) C14 .0304(6) .0337(7) .0241(6) .0147(5) .0130(5) .0073(5) C15 .0230(6) .0299(6) .0254(6) .0117(5) .0077(5) .0076(5) C16 .0247(6) .0327(7) .0215(5) .0112(5) .0074(5) .0082(5) C21 .0224(6) .0268(6) .0233(6) .0091(5) .0112(5) .0060(5) C22 .0297(6) .0276(7) .0236(6) .0064(5) .0097(5) .0028(5) C23 .0360(7) .0230(6) .0312(6) .0072(5) .0152(6) .0050(5) C24 .0330(7) .0292(7) .0273(6) .0135(5) .0157(5) .0106(5) C25 .0307(6) .0301(7) .0227(6) .0083(5) .0094(5) .0056(5) C26 .0267(6) .0247(6) .0247(6) .0060(5) .0091(5) .0047(5) C31 .0252(6) .0256(6) .0238(6) .0100(5) .0099(5) .0084(5) C32 .0265(6) .0297(7) .0370(7) .0097(5) .0145(6) .0063(5) C33 .0344(7) .0293(7) .0404(7) .0135(6) .0184(6) .0055(6) C34 .0353(7) .0241(6) .0321(6) .0083(5) .0125(6) .0074(5) C35 .0269(6) .0301(7) .0369(7) .0072(5) .0136(6) .0101(5) C36 .0269(6) .0309(7) .0311(6) .0117(5) .0141(5) .0099(5) N41 .0282(6) .0360(6) .0338(6) .0125(5) .0119(5) .0063(5) C42 .0362(8) .0511(9) .0348(7) .0183(7) .0146(6) .0122(6) C43 .0345(8) .0660(11) .0368(8) .0192(8) .0168(6) .0040(7) C44 .0243(7) .0355(8) .0472(8) .0079(6) .0075(6) -.0091(6) C45 .0315(7) .0302(7) .0567(9) .0099(6) .0123(7) .0110(7) C46 .0302(7) .0376(8) .0428(8) .0110(6) .0164(6) .0119(6) C47 .0320(8) .0480(10) .0690(11) .0165(7) .0107(8) -.0162(8) 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 . 1.3688(14) no O1 H1 . .84 no O2 C24 . 1.3810(14) no O2 H2 . .84 no O3 C34 . 1.3678(16) no O3 H3 . .84 no C1 C31 . 1.5362(17) no C1 C21 . 1.5396(16) no C1 C11 . 1.5439(15) no C1 C2 . 1.5503(17) no C2 H2A . .98 no C2 H2B . .98 no C2 H2C . .98 no C11 C12 . 1.3900(17) no C11 C16 . 1.3920(16) no C12 C13 . 1.3864(18) no C12 H12 . .95 no C13 C14 . 1.3852(18) no C13 H13 . .95 no C14 C15 . 1.3789(17) no C15 C16 . 1.3893(16) no C15 H15 . .95 no C16 H16 . .95 no C21 C26 . 1.3884(17) no C21 C22 . 1.3983(18) no C22 C23 . 1.3831(17) no C22 H22 . .95 no C23 C24 . 1.3869(18) no C23 H23 . .95 no C24 C25 . 1.3814(18) no C25 C26 . 1.3928(17) no C25 H25 . .95 no C26 H26 . .95 no C31 C36 . 1.3957(17) no C31 C32 . 1.3963(17) no C32 C33 . 1.3860(19) no C32 H32 . .95 no C33 C34 . 1.3826(19) no C33 H33 . .95 no C34 C35 . 1.3872(18) no C35 C36 . 1.3841(19) no C35 H35 . .95 no C36 H36 . .95 no N41 C42 . 1.3316(18) no N41 C46 . 1.3369(17) no C42 C43 . 1.383(2) no C42 H42 . .95 no C43 C44 . 1.382(2) no C43 H43 . .95 no C44 C45 . 1.387(2) no C44 C47 . 1.5091(19) no C45 C46 . 1.3817(19) no C45 H45 . .95 no C46 H46 . .95 no C47 C47 2_666 1.488(3) no C47 H47A . .99 no C47 H47B . .99 no