#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012455.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_2012455 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first m1 _journal_page_last m4 _publ_section_title ; Hydrogen-bonded adducts of ferrocene-1,1'-diylbis(diphenylmethanol): monomeric and polymeric adducts with 1,2-bis(4-pyridyl)ethene and 1,6-diaminohexane ; loop_ _publ_author_name 'Zakaria, Choudhury M' 'Ferguson, George' 'Lough, Alan J.' 'Glidewell, Christopher' _chemical_formula_moiety 'C78 H76 Fe2 N2 O4' _chemical_formula_sum 'C78 H76 Fe2 N2 O4' _chemical_formula_iupac '[Fe (C18 H15 O)2]2, C6 H16 N2' _chemical_formula_weight 1217.11 _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 10.2027(2) _cell_length_b 11.7067(2) _cell_length_c 14.6172(3) _cell_angle_alpha 84.9780(9) _cell_angle_beta 70.2454(8) _cell_angle_gamma 70.3612(8) _cell_volume 1546.88(5) _cell_formula_units_Z 1 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.307 _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 Fe1 1.102756(19) .603013(16) .118594(13) .01850(6) Uani d . 1 . . Fe O1 1.22021(12) .38833(9) .28265(7) .0288(2) Uani d . 1 . . O O2 1.07938(10) .61792(8) .37540(7) .02193(19) Uani d . 1 . . O C11 1.23957(14) .42780(11) .11478(9) .0199(2) Uani d . 1 . . C C12 1.32152(14) .50991(12) .09818(10) .0238(3) Uani d . 1 . . C C13 1.30528(15) .57778(13) .01473(11) .0272(3) Uani d . 1 . . C C14 1.21479(16) .53766(12) -.02141(10) .0256(3) Uani d . 1 . . C C15 1.17368(15) .44508(12) .04011(9) .0217(3) Uani d . 1 . . C C16 1.23792(14) .33436(12) .19344(10) .0214(3) Uani d . 1 . . C C21 1.00859(14) .71657(11) .24063(9) .0198(2) Uani d . 1 . . C C22 1.01670(16) .78399(12) .15362(10) .0246(3) Uani d . 1 . . C C23 .93524(16) .74973(13) .10425(11) .0286(3) Uani d . 1 . . C C24 .87772(15) .66159(14) .15982(11) .0281(3) Uani d . 1 . . C C25 .92310(14) .64044(12) .24339(10) .0231(3) Uani d . 1 . . C C26 1.06110(14) .72875(11) .32413(9) .0193(2) Uani d . 1 . . C C31 1.38735(15) .23218(12) .16780(11) .0232(3) Uani d . 1 . . C C32 1.47966(16) .20220(13) .07243(12) .0311(3) Uani d . 1 . . C C33 1.61345(18) .10722(15) .05239(14) .0412(4) Uani d . 1 . . C C34 1.65518(18) .04294(15) .12717(16) .0433(4) Uani d . 1 . . C C35 1.56311(19) .07138(14) .22220(15) .0404(4) Uani d . 1 . . C C36 1.42965(17) .16554(13) .24287(12) .0313(3) Uani d . 1 . . C C41 1.11510(15) .27965(12) .20722(10) .0241(3) Uani d . 1 . . C C42 1.12952(17) .19521(13) .13971(11) .0291(3) Uani d . 1 . . C C43 1.0161(2) .14910(15) .15039(13) .0387(4) Uani d . 1 . . C C44 .8879(2) .18578(18) .22908(16) .0489(5) Uani d . 1 . . C C45 .8743(2) .26717(19) .29748(17) .0539(5) Uani d . 1 . . C C46 .98691(18) .31386(15) .28673(13) .0379(4) Uani d . 1 . . C C51 .94642(14) .83301(11) .39521(10) .0210(3) Uani d . 1 . . C C52 .82726(17) .91660(13) .37523(11) .0303(3) Uani d . 1 . . C C53 .72539(18) 1.00727(15) .44409(12) .0376(4) Uani d . 1 . . C C54 .74232(18) 1.01431(14) .53279(12) .0364(4) Uani d . 1 . . C C55 .86129(19) .93061(15) .55342(11) .0348(3) Uani d . 1 . . C C56 .96293(17) .84131(13) .48512(11) .0286(3) Uani d . 1 . . C C61 1.20986(14) .75042(12) .28661(9) .0210(3) Uani d . 1 . . C C62 1.21892(15) .86237(12) .24903(10) .0246(3) Uani d . 1 . . C C63 1.35396(17) .88200(14) .21146(11) .0304(3) Uani d . 1 . . C C64 1.48202(17) .79038(15) .21195(12) .0348(3) Uani d . 1 . . C C65 1.47408(16) .67947(15) .25065(12) .0339(3) Uani d . 1 . . C C66 1.33900(15) .65931(13) .28788(11) .0270(3) Uani d . 1 . . C N1 .81471(13) .60480(11) .50091(9) .0276(3) Uani d . 1 . . N C2 .67658(16) .68502(13) .48746(11) .0287(3) Uani d . 1 . . C C3 .54495(16) .63958(14) .53022(12) .0317(3) Uani d . 1 . . C C4 .56871(16) .51897(14) .48401(12) .0320(3) Uani d . 1 . . C H1 1.1696 .4620 .2854 .043 Uiso calc R 1 . . H H2 .9972 .6174 .4142 .033 Uiso calc R 1 . . H H12 1.3773 .5178 .1363 .029 Uiso calc R 1 . . H H13 1.3476 .6392 -.0121 .033 Uiso calc R 1 . . H H14 1.1865 .5673 -.0769 .031 Uiso calc R 1 . . H H15 1.1132 .4024 .0328 .026 Uiso calc R 1 . . H H22 1.0672 .8414 .1323 .029 Uiso calc R 1 . . H H23 .9221 .7808 .0445 .034 Uiso calc R 1 . . H H24 .8191 .6234 .1440 .034 Uiso calc R 1 . . H H25 .9005 .5850 .2928 .028 Uiso calc R 1 . . H H32 1.4517 .2465 .0206 .037 Uiso calc R 1 . . H H33 1.6758 .0869 -.0130 .049 Uiso calc R 1 . . H H34 1.7469 -.0207 .1135 .052 Uiso calc R 1 . . H H35 1.5912 .0263 .2737 .048 Uiso calc R 1 . . H H36 1.3671 .1845 .3084 .038 Uiso calc R 1 . . H H42 1.2178 .1689 .0858 .035 Uiso calc R 1 . . H H43 1.0268 .0923 .1035 .046 Uiso calc R 1 . . H H44 .8097 .1553 .2361 .059 Uiso calc R 1 . . H H45 .7871 .2914 .3523 .065 Uiso calc R 1 . . H H46 .9760 .3698 .3343 .045 Uiso calc R 1 . . H H52 .8144 .9124 .3143 .036 Uiso calc R 1 . . H H53 .6440 1.0644 .4296 .045 Uiso calc R 1 . . H H54 .6731 1.0760 .5794 .044 Uiso calc R 1 . . H H55 .8732 .9345 .6147 .042 Uiso calc R 1 . . H H56 1.0448 .7851 .4996 .034 Uiso calc R 1 . . H H62 1.1316 .9260 .2491 .029 Uiso calc R 1 . . H H63 1.3585 .9584 .1854 .036 Uiso calc R 1 . . H H64 1.5745 .8034 .1860 .042 Uiso calc R 1 . . H H65 1.5615 .6167 .2518 .041 Uiso calc R 1 . . H H66 1.3349 .5830 .3143 .032 Uiso calc R 1 . . H H1A .8128 .6161 .5622 .041 Uiso calc R 1 . . H H1B .8242 .5261 .4919 .041 Uiso calc R 1 . . H H2A .6938 .6962 .4169 .034 Uiso calc R 1 . . H H2B .6512 .7655 .5176 .034 Uiso calc R 1 . . H H3A .4567 .7013 .5209 .038 Uiso calc R 1 . . H H3B .5258 .6298 .6010 .038 Uiso calc R 1 . . H H4A .6016 .5255 .4124 .038 Uiso calc R 1 . . H H4B .6484 .4549 .5011 .038 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 Fe1 .01683(10) .01760(10) .01911(10) -.00334(7) -.00503(7) -.00244(7) O1 .0383(6) .0212(5) .0238(5) -.0009(4) -.0143(4) -.0038(4) O2 .0215(4) .0191(4) .0229(5) -.0048(4) -.0064(4) .0015(4) C11 .0167(6) .0180(6) .0204(6) -.0017(5) -.0034(5) -.0037(5) C12 .0161(6) .0224(6) .0291(7) -.0040(5) -.0040(5) -.0043(5) C13 .0223(6) .0235(7) .0278(7) -.0070(5) .0016(5) -.0012(5) C14 .0290(7) .0235(6) .0182(6) -.0047(5) -.0034(5) -.0020(5) C15 .0233(6) .0198(6) .0197(6) -.0043(5) -.0058(5) -.0042(5) C16 .0215(6) .0192(6) .0217(6) -.0033(5) -.0074(5) -.0022(5) C21 .0169(6) .0183(6) .0212(6) -.0014(5) -.0056(5) -.0045(5) C22 .0285(7) .0173(6) .0256(7) -.0016(5) -.0113(6) -.0024(5) C23 .0290(7) .0253(7) .0273(7) .0043(6) -.0152(6) -.0062(5) C24 .0172(6) .0338(7) .0307(7) -.0012(5) -.0083(6) -.0131(6) C25 .0166(6) .0259(6) .0234(7) -.0048(5) -.0029(5) -.0060(5) C26 .0197(6) .0173(6) .0200(6) -.0044(5) -.0068(5) -.0006(5) C31 .0204(6) .0176(6) .0334(7) -.0051(5) -.0113(6) -.0024(5) C32 .0261(7) .0245(7) .0366(8) -.0032(6) -.0071(6) -.0026(6) C33 .0271(8) .0307(8) .0524(11) -.0008(6) -.0027(7) -.0079(7) C34 .0260(8) .0256(8) .0745(13) .0020(6) -.0202(8) -.0063(8) C35 .0381(9) .0271(8) .0630(12) -.0023(7) -.0336(9) .0014(7) C36 .0333(8) .0253(7) .0388(8) -.0052(6) -.0199(7) -.0008(6) C41 .0226(6) .0212(6) .0269(7) -.0063(5) -.0082(5) .0059(5) C42 .0311(7) .0295(7) .0295(7) -.0134(6) -.0112(6) .0051(6) C43 .0460(10) .0366(8) .0461(10) -.0237(7) -.0233(8) .0118(7) C44 .0371(9) .0474(10) .0700(13) -.0274(8) -.0172(9) .0157(9) C45 .0319(9) .0516(11) .0645(13) -.0195(8) .0068(9) .0016(9) C46 .0315(8) .0334(8) .0395(9) -.0115(7) .0012(7) -.0008(7) C51 .0203(6) .0191(6) .0217(6) -.0066(5) -.0034(5) -.0028(5) C52 .0304(7) .0270(7) .0274(7) -.0004(6) -.0097(6) -.0044(6) C53 .0343(8) .0294(8) .0364(9) .0045(6) -.0086(7) -.0073(6) C54 .0376(8) .0280(7) .0313(8) -.0041(6) .0001(7) -.0109(6) C55 .0420(9) .0355(8) .0242(7) -.0103(7) -.0077(7) -.0085(6) C56 .0301(7) .0286(7) .0264(7) -.0066(6) -.0104(6) -.0040(6) C61 .0207(6) .0228(6) .0195(6) -.0064(5) -.0063(5) -.0037(5) C62 .0240(7) .0226(6) .0271(7) -.0067(5) -.0085(6) -.0022(5) C63 .0303(7) .0290(7) .0334(8) -.0142(6) -.0078(6) .0004(6) C64 .0236(7) .0399(9) .0410(9) -.0139(6) -.0062(6) -.0024(7) C65 .0209(7) .0360(8) .0418(9) -.0054(6) -.0101(6) -.0002(7) C66 .0235(7) .0258(7) .0309(7) -.0058(5) -.0102(6) .0001(6) N1 .0270(6) .0301(6) .0263(6) -.0112(5) -.0084(5) .0027(5) C2 .0256(7) .0280(7) .0292(7) -.0079(6) -.0057(6) .0004(6) C3 .0247(7) .0320(8) .0340(8) -.0086(6) -.0039(6) -.0028(6) C4 .0257(7) .0330(8) .0361(8) -.0101(6) -.0071(6) -.0026(6) 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 Fe1 C23 . 2.0301(13) no Fe1 C22 . 2.0390(13) no Fe1 C15 . 2.0419(12) no Fe1 C24 . 2.0454(14) no Fe1 C14 . 2.0458(13) no Fe1 C11 . 2.0498(12) no Fe1 C13 . 2.0517(14) no Fe1 C25 . 2.0540(13) no Fe1 C12 . 2.0567(13) no Fe1 C21 . 2.0665(12) no O1 C16 . 1.4284(15) no O1 H1 . .84 no O2 C26 . 1.4288(15) no O2 H2 . .84 no C11 C12 . 1.4298(19) no C11 C15 . 1.4319(18) no C11 C16 . 1.5159(18) no C12 C13 . 1.423(2) no C12 H12 . .95 no C13 C14 . 1.420(2) no C13 H13 . .95 no C14 C15 . 1.428(2) no C14 H14 . .95 no C15 H15 . .95 no C16 C31 . 1.5369(17) no C16 C41 . 1.5386(19) no C21 C22 . 1.4298(19) no C21 C25 . 1.4315(18) no C21 C26 . 1.5235(17) no C22 C23 . 1.4327(19) no C22 H22 . .95 no C23 C24 . 1.417(2) no C23 H23 . .95 no C24 C25 . 1.421(2) no C24 H24 . .95 no C25 H25 . .95 no C26 C61 . 1.5299(18) no C26 C51 . 1.5422(17) no C31 C32 . 1.389(2) no C31 C36 . 1.394(2) no C32 C33 . 1.397(2) no C32 H32 . .95 no C33 C34 . 1.378(3) no C33 H33 . .95 no C34 C35 . 1.383(3) no C34 H34 . .95 no C35 C36 . 1.390(2) no C35 H35 . .95 no C36 H36 . .95 no C41 C46 . 1.387(2) no C41 C42 . 1.395(2) no C42 C43 . 1.392(2) no C42 H42 . .95 no C43 C44 . 1.382(3) no C43 H43 . .95 no C44 C45 . 1.383(3) no C44 H44 . .95 no C45 C46 . 1.389(3) no C45 H45 . .95 no C46 H46 . .95 no C51 C52 . 1.3824(19) no C51 C56 . 1.3957(19) no C52 C53 . 1.399(2) no C52 H52 . .95 no C53 C54 . 1.377(2) no C53 H53 . .95 no C54 C55 . 1.386(2) no C54 H54 . .95 no C55 C56 . 1.385(2) no C55 H55 . .95 no C56 H56 . .95 no C61 C66 . 1.3937(18) no C61 C62 . 1.3961(19) no C62 C63 . 1.390(2) no C62 H62 . .95 no C63 C64 . 1.386(2) no C63 H63 . .95 no C64 C65 . 1.387(2) no C64 H64 . .95 no C65 C66 . 1.393(2) no C65 H65 . .95 no C66 H66 . .95 no N1 C2 . 1.4738(18) no N1 H1A . .91 no N1 H1B . .91 no C2 C3 . 1.527(2) no C2 H2A . .99 no C2 H2B . .99 no C3 C4 . 1.528(2) no C3 H3A . .99 no C3 H3B . .99 no C4 C4 2_666 1.523(3) no C4 H4A . .99 no C4 H4B . .99 no _cod_database_code 2012455