#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200113.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_2200113 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m169 _journal_page_last m171 _publ_section_title ; catena-Poly[[(2,2'-bipyridine-N,N')cobalt(II)]- \m-4,4'-oxydibenzoato-O,O':O'',O'''] ; _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 'Skakle, Janet M. S.' 'Foreman, Mark R. St J.' 'Plater, M. John' _chemical_formula_moiety 'C24 H16 Co N2 O5' _chemical_formula_sum 'C24 H16 Co N2 O5' _chemical_formula_iupac '[Co (C14 H8 O5) (C10 H8 N2)]' _chemical_formula_weight 471.32 _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 7.8975(4) _cell_length_b 17.6323(8) _cell_length_c 15.1057(7) _cell_angle_alpha 90.00 _cell_angle_beta 96.3600(10) _cell_angle_gamma 90.00 _cell_volume 2090.54(17) _cell_formula_units_Z 4 _cell_measurement_temperature 302(2) _exptl_crystal_density_diffrn 1.497 _diffrn_ambient_temperature 302(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 Co1 .71362(4) .112194(19) .66625(2) .04221(12) Uani d . 1 . . Co N1 .6977(2) -.00583(12) .65353(13) .0471(5) Uani d . 1 . . N C1 .6777(4) -.05433(17) .72072(19) .0605(7) Uani d . 1 . . C H1 .6596 -.0346 .7760 .073 Uiso calc R 1 . . H C2 .6829(4) -.13155(19) .7107(2) .0754(9) Uani d . 1 . . C H2 .6713 -.1637 .7585 .090 Uiso calc R 1 . . H C3 .7059(4) -.16034(19) .6280(3) .0839(10) Uani d . 1 . . C H3 .7059 -.2124 .6185 .101 Uiso calc R 1 . . H C4 .7285(4) -.11147(17) .5602(2) .0727(9) Uani d . 1 . . C H4 .7459 -.1302 .5044 .087 Uiso calc R 1 . . H C5 .7256(3) -.03433(14) .57465(16) .0468(6) Uani d . 1 . . C C6 .7472(3) .02364(16) .50406(16) .0499(6) Uani d . 1 . . C C7 .7806(4) .0048(2) .41884(18) .0687(8) Uani d . 1 . . C H7 .7901 -.0457 .4024 .082 Uiso calc R 1 . . H C8 .7995(5) .0616(2) .3590(2) .0903(12) Uani d . 1 . . C H8 .8218 .0499 .3014 .108 Uiso calc R 1 . . H C9 .7856(5) .1354(2) .3841(2) .0831(11) Uani d . 1 . . C H9 .7983 .1744 .3440 .100 Uiso calc R 1 . . H C10 .7523(4) .15140(19) .46979(18) .0630(7) Uani d . 1 . . C H10 .7396 .2017 .4863 .076 Uiso calc R 1 . . H N2 .7377(3) .09658(12) .53017(13) .0487(5) Uani d . 1 . . N O1 .4563(2) .14167(10) .65881(11) .0475(4) Uani d . 1 . . O O2 .6458(2) .23221(10) .65684(13) .0548(4) Uani d . 1 . . O C11 .4927(3) .21155(13) .65381(14) .0401(5) Uani d . 1 . . C C12 .3518(3) .26841(13) .63932(14) .0378(5) Uani d . 1 . . C C13 .1832(3) .24523(13) .62057(16) .0448(5) Uani d . 1 . . C H13 .1560 .1941 .6240 .054 Uiso calc R 1 . . H C14 .0562(3) .29751(14) .59699(17) .0487(6) Uani d . 1 . . C H14 -.0564 .2818 .5846 .058 Uiso calc R 1 . . H C15 .0976(3) .37312(13) .59204(14) .0403(5) Uani d . 1 . . C C16 .2609(3) .39787(13) .61628(16) .0458(6) Uani d . 1 . . C H16 .2861 .4494 .6171 .055 Uiso calc R 1 . . H C17 .3870(3) .34521(14) .63931(16) .0474(6) Uani d . 1 . . C H17 .4981 .3617 .6552 .057 Uiso calc R 1 . . H O3 -.0255(2) .42793(10) .56850(12) .0547(5) Uani d . 1 . . O C18 -.1506(3) .41133(14) .49901(15) .0439(5) Uani d . 1 . . C C19 -.1116(3) .39169(14) .41517(17) .0511(6) Uani d . 1 . . C H19 .0011 .3841 .4048 .061 Uiso calc R 1 . . H C20 -.2422(3) .38335(14) .34665(16) .0476(6) Uani d . 1 . . C H20 -.2169 .3714 .2896 .057 Uiso calc R 1 . . H C21 -.4106(3) .39274(13) .36270(14) .0407(5) Uani d . 1 . . C C22 -.4461(3) .41129(18) .44726(16) .0586(7) Uani d . 1 . . C H22 -.5588 .4168 .4587 .070 Uiso calc R 1 . . H C23 -.3167(3) .42171(19) .51502(17) .0607(7) Uani d . 1 . . C H23 -.3417 .4357 .5715 .073 Uiso calc R 1 . . H C24 -.5535(3) .38767(13) .28909(15) .0430(5) Uani d . 1 . . C O4 -.5215(2) .38604(10) .20919(11) .0517(4) Uani d . 1 . . O O5 -.7061(2) .38766(11) .30707(12) .0588(5) Uani d . 1 . . O 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 Co1 .04066(19) .0474(2) .03707(17) .00332(14) -.00244(13) -.00178(13) N1 .0463(11) .0497(12) .0436(11) .0024(9) -.0025(9) .0029(9) C1 .0633(17) .0649(19) .0511(15) -.0015(14) -.0036(13) .0127(13) C2 .082(2) .065(2) .076(2) -.0029(17) -.0067(18) .0238(17) C3 .092(2) .0482(19) .107(3) -.0022(17) -.010(2) .0057(19) C4 .084(2) .0584(19) .075(2) -.0015(15) .0040(18) -.0141(16) C5 .0384(13) .0521(15) .0462(13) .0011(10) -.0114(10) -.0055(11) C6 .0454(14) .0604(16) .0433(12) -.0066(11) .0027(11) -.0076(11) C7 .078(2) .082(2) .0453(15) -.0068(17) .0029(14) -.0142(14) C8 .116(3) .112(3) .0458(16) -.021(2) .0222(18) -.0096(18) C9 .098(3) .101(3) .0497(17) -.024(2) .0075(17) .0176(17) C10 .0684(18) .069(2) .0489(15) -.0109(15) -.0066(14) .0080(13) N2 .0516(12) .0532(13) .0407(10) -.0041(9) .0028(9) .0012(9) O1 .0433(9) .0404(9) .0585(10) .0006(7) .0042(8) .0032(8) O2 .0372(9) .0490(10) .0758(12) -.0008(8) -.0045(8) -.0028(9) C11 .0384(12) .0445(14) .0361(11) -.0016(10) -.0010(9) -.0009(9) C12 .0387(12) .0405(12) .0330(10) -.0021(9) -.0012(9) .0013(9) C13 .0414(12) .0390(13) .0534(14) -.0068(10) .0024(11) -.0032(10) C14 .0342(12) .0468(14) .0627(15) -.0020(10) -.0060(11) -.0044(11) C15 .0417(12) .0428(13) .0346(10) .0033(9) -.0041(9) -.0029(9) C16 .0464(14) .0384(13) .0507(13) -.0049(10) -.0033(11) .0019(10) C17 .0374(12) .0456(14) .0566(14) -.0060(10) -.0060(11) .0023(11) O3 .0555(11) .0465(10) .0567(10) .0110(8) -.0180(8) -.0110(8) C18 .0426(13) .0432(13) .0422(12) .0032(10) -.0113(10) -.0004(10) C19 .0375(13) .0591(16) .0555(14) .0110(11) .0000(11) -.0107(12) C20 .0429(13) .0572(16) .0413(12) .0081(11) -.0011(10) -.0104(11) C21 .0387(12) .0457(13) .0362(11) .0021(10) -.0024(9) .0028(9) C22 .0401(14) .097(2) .0387(13) .0008(13) .0053(11) -.0037(13) C23 .0468(15) .099(2) .0356(12) .0005(15) .0005(11) -.0046(13) C24 .0429(13) .0441(13) .0409(11) .0017(10) -.0014(10) .0012(10) O4 .0438(9) .0734(13) .0361(8) .0046(8) -.0038(7) -.0067(8) O5 .0360(9) .0953(16) .0434(9) -.0022(9) -.0027(8) .0034(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 Co1 O1 . 2.0885(16) yes Co1 N1 . 2.092(2) yes Co1 N2 . 2.103(2) yes Co1 O4 2_655 2.1203(17) yes Co1 O5 2_655 2.1513(18) yes Co1 O2 . 2.1837(18) yes N1 C5 . 1.334(3) ? N1 C1 . 1.350(3) ? C1 C2 . 1.371(4) ? C1 H1 . .9300 ? C2 C3 . 1.380(5) ? C2 H2 . .9300 ? C3 C4 . 1.365(5) ? C3 H3 . .9300 ? C4 C5 . 1.378(4) ? C4 H4 . .9300 ? C5 C6 . 1.500(4) ? C6 N2 . 1.350(3) ? C6 C7 . 1.383(3) ? C7 C8 . 1.368(5) ? C7 H7 . .9300 ? C8 C9 . 1.363(5) ? C8 H8 . .9300 ? C9 C10 . 1.378(4) ? C9 H9 . .9300 ? C10 N2 . 1.343(3) ? C10 H10 . .9300 ? O1 C11 . 1.269(3) ? O2 C11 . 1.258(3) ? C11 C12 . 1.496(3) ? C12 C17 . 1.382(3) ? C12 C13 . 1.392(3) ? C13 C14 . 1.380(3) ? C13 H13 . .9300 ? C14 C15 . 1.377(3) ? C14 H14 . .9300 ? C15 C16 . 1.372(3) ? C15 O3 . 1.389(3) ? C16 C17 . 1.378(3) ? C16 H16 . .9300 ? C17 H17 . .9300 ? O3 C18 . 1.391(3) ? C18 C23 . 1.372(3) ? C18 C19 . 1.380(3) ? C19 C20 . 1.386(3) ? C19 H19 . .9300 ? C20 C21 . 1.388(3) ? C20 H20 . .9300 ? C21 C22 . 1.377(3) ? C21 C24 . 1.496(3) ? C22 C23 . 1.377(3) ? C22 H22 . .9300 ? C23 H23 . .9300 ? C24 O4 . 1.260(3) ? C24 O5 . 1.264(3) ?