#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008518.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_2008518 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 751 _journal_page_last 754 _publ_section_title ; 2,2'-Biphenol--1,10-phenanthroline (1/1): a two-dimensional structure built up from three types of hydrogen bond and \p--\p stacking interactions ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Lavender, Emma S.' 'Gregson, Richard M.' 'Ferguson, George' 'Glidewell, Christopher' _chemical_formula_moiety 'C12 H10 O2, C12 H8 N2' _chemical_formula_sum 'C24 H18 N2 O2' _chemical_formula_weight 366.40 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.9485(6) _cell_length_b 9.3724(6) _cell_length_c 20.3571(11) _cell_angle_alpha 90.00 _cell_angle_beta 98.605(6) _cell_angle_gamma 90.00 _cell_volume 1876.76(19) _cell_formula_units_Z 4 _cell_measurement_temperature 294.0(10) _exptl_crystal_density_diffrn 1.297 _diffrn_ambient_temperature 294.0(10) 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 .43313(9) .11883(11) .10813(5) .0510(3) Uani d . 1 . . O O2 .21345(11) .24692(10) .13608(5) .0583(3) Uani d . 1 . . O C11 .38718(13) .02439(14) .21042(6) .0408(3) Uani d . 1 . . C C12 .48063(13) .07783(14) .17185(7) .0427(3) Uani d . 1 . . C C13 .61774(14) .08515(17) .19698(8) .0565(4) Uani d . 1 . . C C14 .66492(16) .03484(19) .25966(9) .0671(5) Uani d . 1 . . C C15 .57548(17) -.02087(19) .29824(8) .0656(5) Uani d . 1 . . C C16 .43914(15) -.02471(16) .27415(7) .0527(4) Uani d . 1 . . C C21 .23877(13) .01157(14) .18651(6) .0405(3) Uani d . 1 . . C C22 .16003(14) .11958(15) .15225(7) .0462(3) Uani d . 1 . . C C23 .02109(15) .10194(19) .13461(8) .0628(4) Uani d . 1 . . C C24 -.04140(16) -.0218(2) .15000(9) .0697(5) Uani d . 1 . . C C25 .03319(15) -.13002(19) .18289(8) .0629(4) Uani d . 1 . . C C26 .17113(14) -.11302(16) .20068(7) .0504(4) Uani d . 1 . . C C31 .67091(13) .36917(15) .03882(6) .0416(3) Uani d . 1 . . C N32 .63055(11) .23142(12) .04244(6) .0468(3) Uani d . 1 . . N C33 .68811(16) .13488(17) .00845(7) .0575(4) Uani d . 1 . . C C34 .78776(17) .1649(2) -.03021(8) .0659(5) Uani d . 1 . . C C35 .82805(16) .3028(2) -.03476(8) .0645(5) Uani d . 1 . . C C36 .77025(14) .41035(17) -.00012(7) .0513(4) Uani d . 1 . . C C37 .80616(17) .55726(19) -.00307(8) .0647(5) Uani d . 1 . . C C41 .60940(13) .47618(14) .07589(6) .0423(3) Uani d . 1 . . C N42 .51537(12) .43303(13) .11350(6) .0513(3) Uani d . 1 . . N C43 .46127(17) .53259(19) .14731(8) .0630(4) Uani d . 1 . . C C44 .49488(19) .6767(2) .14634(9) .0717(5) Uani d . 1 . . C C45 .58832(18) .71956(18) .10854(9) .0682(5) Uani d . 1 . . C C46 .64989(15) .61975(16) .07171(7) .0526(4) Uani d . 1 . . C C47 .74919(17) .65606(19) .03074(9) .0664(5) Uani d . 1 . . C H1 .4920 .1646 .0932 .076 Uiso calc R 1 . . H H2 .2880 .2333 .1247 .088 Uiso calc R 1 . . H H13 .6783 .1243 .1713 .068 Uiso calc R 1 . . H H14 .7573 .0385 .2759 .081 Uiso calc R 1 . . H H15 .6072 -.0558 .3405 .079 Uiso calc R 1 . . H H16 .3794 -.0610 .3010 .063 Uiso calc R 1 . . H H23 -.0304 .1746 .1121 .075 Uiso calc R 1 . . H H24 -.1348 -.0323 .1380 .084 Uiso calc R 1 . . H H25 -.0090 -.2140 .1931 .075 Uiso calc R 1 . . H H26 .2212 -.1869 .2229 .060 Uiso calc R 1 . . H H33 .6599 .0406 .0106 .069 Uiso calc R 1 . . H H34 .8263 .0926 -.0525 .079 Uiso calc R 1 . . H H35 .8941 .3257 -.0609 .077 Uiso calc R 1 . . H H37 .8708 .5846 -.0292 .078 Uiso calc R 1 . . H H43 .3967 .5047 .1734 .076 Uiso calc R 1 . . H H44 .4538 .7423 .1712 .086 Uiso calc R 1 . . H H45 .6115 .8155 .1071 .082 Uiso calc R 1 . . H H47 .7747 .7510 .0276 .080 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 .0514(6) .0588(7) .0443(5) -.0130(5) .0121(4) .0039(5) O2 .0688(7) .0442(6) .0637(7) .0087(5) .0153(6) .0061(5) C11 .0440(7) .0371(7) .0416(7) -.0015(6) .0071(6) -.0013(6) C12 .0460(7) .0390(7) .0436(7) -.0038(6) .0076(6) -.0039(6) C13 .0451(8) .0631(10) .0623(10) -.0071(7) .0111(7) -.0029(8) C14 .0475(9) .0790(12) .0706(11) -.0031(8) -.0046(8) .0025(10) C15 .0637(10) .0718(11) .0565(9) -.0006(9) -.0066(8) .0118(9) C16 .0560(9) .0534(9) .0479(8) -.0049(7) .0057(7) .0075(7) C21 .0447(7) .0425(7) .0359(7) .0002(6) .0111(6) -.0037(6) C22 .0515(8) .0452(8) .0421(7) .0036(7) .0078(6) -.0062(6) C23 .0525(9) .0665(11) .0672(10) .0146(8) .0019(8) -.0091(9) C24 .0412(9) .0811(13) .0865(13) -.0025(8) .0086(8) -.0180(11) C25 .0531(9) .0658(11) .0732(11) -.0152(8) .0210(8) -.0068(9) C26 .0510(8) .0532(9) .0492(8) -.0051(7) .0147(6) .0007(7) C31 .0414(7) .0471(8) .0345(7) -.0011(6) -.0005(5) .0027(6) N32 .0532(7) .0433(7) .0438(6) .0001(5) .0074(5) -.0021(5) C33 .0695(10) .0516(9) .0509(9) .0024(8) .0076(8) -.0071(8) C34 .0711(11) .0771(13) .0502(9) .0136(9) .0115(8) -.0150(9) C35 .0572(9) .0932(14) .0457(9) .0004(9) .0161(7) -.0020(9) C36 .0492(8) .0659(10) .0381(7) -.0041(7) .0042(6) .0048(7) C37 .0633(10) .0740(12) .0576(10) -.0158(9) .0120(8) .0149(9) C41 .0442(7) .0421(8) .0385(7) .0006(6) -.0007(6) .0022(6) N42 .0509(7) .0527(7) .0513(7) .0022(6) .0112(6) -.0023(6) C43 .0579(10) .0691(12) .0636(10) .0104(8) .0148(8) -.0061(9) C44 .0765(12) .0617(11) .0742(12) .0193(9) .0022(10) -.0179(9) C45 .0759(11) .0440(9) .0795(12) .0043(8) -.0048(10) -.0070(9) C46 .0564(9) .0444(8) .0529(9) -.0015(7) -.0055(7) .0019(7) C47 .0751(11) .0515(10) .0709(11) -.0161(8) .0048(9) .0134(9) 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 C12 . 1.3676(16) yes O2 C22 . 1.3665(17) yes C11 C12 . 1.3965(18) no C11 C16 . 1.4005(19) no C11 C21 . 1.4887(18) no C12 C13 . 1.3850(19) no C13 C14 . 1.375(2) no C14 C15 . 1.375(2) no C15 C16 . 1.372(2) no C21 C22 . 1.4004(19) no C21 C26 . 1.3992(19) no C22 C23 . 1.385(2) no C23 C24 . 1.374(2) no C24 C25 . 1.371(2) no C25 C26 . 1.375(2) no C31 N32 . 1.3573(17) yes C31 C36 . 1.4101(19) yes C31 C41 . 1.4450(19) yes N32 C33 . 1.3206(18) yes C33 C34 . 1.384(2) yes C34 C35 . 1.360(2) yes C35 C36 . 1.402(2) yes C36 C37 . 1.426(2) yes C37 C47 . 1.330(2) yes C41 N42 . 1.3562(17) yes C41 C46 . 1.411(2) yes N42 C43 . 1.3209(19) yes C43 C44 . 1.392(2) yes C44 C45 . 1.353(2) yes C45 C46 . 1.396(2) yes C46 C47 . 1.426(2) yes