data_2012454 _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 'C36 H30 Fe O2, C12 H10 N2' _chemical_formula_sum 'C48 H40 Fe N2 O2' _chemical_formula_iupac '[Fe (C18 H15 O)2], C12 H10 N2' _chemical_formula_weight 732.67 _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 9.6393(4) _cell_length_b 11.4219(5) _cell_length_c 17.7338(10) _cell_angle_alpha 76.7680(18) _cell_angle_beta 87.4580(17) _cell_angle_gamma 74.064(3) _cell_volume 1827.24(15) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.332 _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 .58624(4) .72258(4) .81709(2) .02481(15) Uani d . 1 . . Fe O1 .5773(2) .4707(2) .73149(12) .0306(5) Uani d . 1 . . O O2 .3278(2) .66740(19) .69347(11) .0268(5) Uani d D 1 . . O C1 .7158(3) .4598(3) .76479(18) .0284(7) Uani d . 1 . . C C11 .6947(3) .5387(3) .82439(17) .0265(7) Uani d . 1 . . C C12 .5780(3) .5494(3) .87751(17) .0284(7) Uani d . 1 . . C C13 .5986(3) .6217(3) .92872(18) .0312(7) Uani d . 1 . . C C14 .7287(3) .6560(3) .90870(17) .0302(7) Uani d . 1 . . C C15 .7882(3) .6049(3) .84492(17) .0285(7) Uani d . 1 . . C C2 .2741(3) .7655(3) .73402(16) .0234(6) Uani d . 1 . . C C21 .4007(3) .8128(3) .75196(17) .0240(7) Uani d . 1 . . C C22 .4134(3) .8753(3) .81122(18) .0275(7) Uani d . 1 . . C C23 .5449(3) .9119(3) .80049(19) .0307(7) Uani d . 1 . . C C24 .6126(3) .8723(3) .73557(18) .0314(7) Uani d . 1 . . C C25 .5257(3) .8115(3) .70495(17) .0274(7) Uani d . 1 . . C C31 .7682(3) .3196(3) .80226(19) .0296(7) Uani d . 1 . . C C32 .7704(3) .2725(3) .8817(2) .0357(8) Uani d . 1 . . C C33 .7966(3) .1445(3) .9128(2) .0395(8) Uani d . 1 . . C C34 .8236(3) .0621(3) .8644(2) .0380(8) Uani d . 1 . . C C35 .8293(3) .1063(3) .7853(2) .0397(8) Uani d . 1 . . C C36 .8018(3) .2339(3) .7548(2) .0350(8) Uani d . 1 . . C C41 .8173(3) .4988(3) .70036(18) .0298(7) Uani d . 1 . . C C42 .7654(3) .5625(3) .62633(19) .0345(8) Uani d . 1 . . C C43 .8581(4) .5985(3) .5686(2) .0428(9) Uani d . 1 . . C C44 1.0041(4) .5698(3) .5850(2) .0454(9) Uani d . 1 . . C C45 1.0576(4) .5061(3) .6580(2) .0424(9) Uani d . 1 . . C C46 .9654(3) .4701(3) .7156(2) .0352(8) Uani d . 1 . . C C51 .1590(3) .8709(3) .68255(16) .0254(7) Uani d . 1 . . C C52 .1677(3) .9924(3) .66032(19) .0359(8) Uani d . 1 . . C C53 .0621(4) 1.0847(3) .6122(2) .0446(9) Uani d . 1 . . C C54 -.0529(3) 1.0549(3) .58558(19) .0409(9) Uani d . 1 . . C C55 -.0630(3) .9329(3) .60755(18) .0366(8) Uani d . 1 . . C C56 .0408(3) .8416(3) .65594(17) .0309(7) Uani d . 1 . . C C61 .2069(3) .7107(3) .80876(16) .0232(6) Uani d . 1 . . C C62 .2243(3) .5828(3) .83339(17) .0266(7) Uani d . 1 . . C C63 .1710(3) .5339(3) .90432(18) .0311(7) Uani d . 1 . . C C64 .0995(3) .6124(3) .95085(18) .0329(8) Uani d . 1 . . C C65 .0752(3) .7401(3) .92526(17) .0307(7) Uani d . 1 . . C C66 .1271(3) .7898(3) .85407(17) .0283(7) Uani d . 1 . . C N71 .3676(7) .7351(6) .53449(17) .0402(16) Uani d PD .601(5) A 1 N C72 .4124(5) .8394(5) .5108(3) .0446(17) Uani d PD .601(5) A 1 C C73 .4835(6) .8597(5) .4412(2) .0390(16) Uani d PD .601(5) A 1 C C74 .5088(8) .7760(5) .3929(4) .0359(17) Uani d PD .601(5) A 1 C C75 .4566(7) .6713(6) .4150(3) .0359(16) Uani d PD .601(5) A 1 C C76 .3889(10) .6565(8) .4861(3) .0307(15) Uani d PD .601(5) A 1 C C77 .5887(5) .8000(4) .31690(19) .0370(15) Uani d PD .601(5) A 1 C N81 .7652(5) .8689(6) .0404(3) .0402(14) Uani d PD .601(5) A 1 N C82 .6355(6) .8445(7) .0431(3) .0438(19) Uani d PDU .601(5) A 1 C C83 .5804(7) .7959(7) .11334(15) .0354(15) Uani d PD .601(5) A 1 C C84 .6463(4) .7841(6) .1839(2) .0309(14) Uani d PD .601(5) A 1 C C85 .7778(4) .8131(5) .1786(2) .0251(13) Uani d PDU .601(5) A 1 C C86 .8357(6) .8535(7) .10747(18) .0359(15) Uani d PD .601(5) A 1 C C87 .5802(4) .7417(4) .26059(15) .0331(14) Uani d PD .601(5) A 1 C N71A .4009(11) .7434(11) .5397(2) .0297(10) Uiso d PD .399(5) A 2 N C72A .4710(8) .8256(8) .5011(4) .0297(10) Uiso d PD .399(5) A 2 C C73A .5226(10) .8304(9) .4264(4) .0297(10) Uiso d PD .399(5) A 2 C C74A .4971(15) .7452(12) .3876(8) .0297(10) Uiso d PD .399(5) A 2 C C75A .4243(14) .6614(14) .4280(6) .0297(10) Uiso d PD .399(5) A 2 C C76A .3781(19) .6581(15) .5036(6) .0297(10) Uiso d PD .399(5) A 2 C C77A .5395(7) .7481(7) .3036(3) .0297(10) Uiso d PD .399(5) A 2 C N81A .7340(10) .8570(10) .0263(6) .0297(10) Uiso d PD .399(5) A 2 N C82A .6172(12) .8216(10) .0569(5) .0297(10) Uiso d PD .399(5) A 2 C C83A .5900(13) .7940(12) .1357(4) .0297(10) Uiso d PD .399(5) A 2 C C84A .6884(9) .8008(12) .1884(6) .0297(10) Uiso d PD .399(5) A 2 C C85A .8115(10) .8345(11) .1590(4) .0297(10) Uiso d PD .399(5) A 2 C C86A .8251(12) .8656(12) .0791(4) .0297(10) Uiso d PD .399(5) A 2 C C87A .6540(7) .7869(7) .2746(3) .0297(10) Uiso d PD .399(5) A 2 C H1 .5248 .5442 .7270 .046 Uiso calc R 1 . . H H2 .3342 .6987 .6462 .040 Uiso calc R 1 . . H H12 .4996 .5137 .8782 .034 Uiso calc R 1 . . H H13 .5365 .6436 .9694 .037 Uiso calc R 1 . . H H14 .7688 .7047 .9337 .036 Uiso calc R 1 . . H H15 .8754 .6132 .8200 .034 Uiso calc R 1 . . H H22 .3461 .8901 .8511 .033 Uiso calc R 1 . . H H23 .5799 .9553 .8318 .037 Uiso calc R 1 . . H H24 .7019 .8843 .7154 .038 Uiso calc R 1 . . H H25 .5467 .7760 .6609 .033 Uiso calc R 1 . . H H32 .7537 .3283 .9156 .043 Uiso calc R 1 . . H H33 .7960 .1140 .9673 .047 Uiso calc R 1 . . H H34 .8382 -.0248 .8855 .046 Uiso calc R 1 . . H H35 .8520 .0497 .7520 .048 Uiso calc R 1 . . H H36 .8059 .2636 .7004 .042 Uiso calc R 1 . . H H42 .6652 .5818 .6148 .041 Uiso calc R 1 . . H H43 .8212 .6426 .5182 .051 Uiso calc R 1 . . H H44 1.0676 .5942 .5458 .055 Uiso calc R 1 . . H H45 1.1580 .4866 .6691 .051 Uiso calc R 1 . . H H46 1.0033 .4256 .7657 .042 Uiso calc R 1 . . H H52 .2470 1.0138 .6780 .043 Uiso calc R 1 . . H H53 .0696 1.1680 .5979 .054 Uiso calc R 1 . . H H54 -.1246 1.1172 .5525 .049 Uiso calc R 1 . . H H55 -.1420 .9118 .5892 .044 Uiso calc R 1 . . H H56 .0318 .7587 .6711 .037 Uiso calc R 1 . . H H62 .2731 .5284 .8016 .032 Uiso calc R 1 . . H H63 .1838 .4463 .9208 .037 Uiso calc R 1 . . H H64 .0671 .5787 1.0003 .039 Uiso calc R 1 . . H H65 .0228 .7943 .9564 .037 Uiso calc R 1 . . H H66 .1083 .8778 .8363 .034 Uiso calc R 1 . . H H72 .3953 .8993 .5419 .053 Uiso calc PR .601(5) A 1 H H73 .5157 .9330 .4261 .047 Uiso calc PR .601(5) A 1 H H75 .4666 .6130 .3832 .043 Uiso calc PR .601(5) A 1 H H76 .3545 .5844 .5020 .037 Uiso calc PR .601(5) A 1 H H77 .6456 .8575 .3095 .044 Uiso calc PR .601(5) A 1 H H82 .5815 .8607 -.0034 .053 Uiso calc PR .601(5) A 1 H H83 .4949 .7698 .1132 .042 Uiso calc PR .601(5) A 1 H H85 .8293 .8052 .2248 .030 Uiso calc PR .601(5) A 1 H H86 .9269 .8708 .1060 .043 Uiso calc PR .601(5) A 1 H H87 .5344 .6761 .2685 .040 Uiso calc PR .601(5) A 1 H H72A .4864 .8851 .5272 .036 Uiso calc PR .399(5) A 2 H H73A .5732 .8895 .4027 .036 Uiso calc PR .399(5) A 2 H H75A .4049 .6029 .4024 .036 Uiso calc PR .399(5) A 2 H H76A .3315 .5972 .5294 .036 Uiso calc PR .399(5) A 2 H H77A .4837 .7221 .2711 .036 Uiso calc PR .399(5) A 2 H H82A .5488 .8151 .0222 .036 Uiso calc PR .399(5) A 2 H H83A .5049 .7706 .1534 .036 Uiso calc PR .399(5) A 2 H H85A .8845 .8362 .1927 .036 Uiso calc PR .399(5) A 2 H H86A .9055 .8956 .0600 .036 Uiso calc PR .399(5) A 2 H H87A .7148 .8060 .3081 .036 Uiso calc PR .399(5) A 2 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 .0211(2) .0260(3) .0252(3) -.00347(17) .00008(17) -.00507(19) O1 .0255(11) .0264(12) .0386(13) -.0024(9) -.0046(9) -.0096(11) O2 .0272(11) .0287(12) .0231(11) -.0050(9) .0031(9) -.0067(9) C1 .0222(15) .0264(17) .0346(18) -.0021(12) -.0020(13) -.0079(14) C11 .0238(15) .0230(17) .0271(16) -.0006(12) -.0025(12) -.0008(13) C12 .0250(16) .0262(17) .0303(17) -.0043(13) -.0030(13) -.0014(14) C13 .0285(17) .0328(19) .0271(17) -.0008(14) -.0016(13) -.0053(15) C14 .0241(16) .0335(19) .0308(18) -.0041(13) -.0051(13) -.0064(15) C15 .0235(15) .0311(18) .0279(17) -.0037(13) -.0027(13) -.0046(14) C2 .0216(14) .0227(16) .0232(16) -.0021(12) .0005(12) -.0045(13) C21 .0213(15) .0206(16) .0261(16) -.0019(12) .0002(12) -.0019(13) C22 .0247(15) .0257(17) .0294(17) -.0027(13) .0020(13) -.0063(14) C23 .0277(16) .0256(18) .0385(19) -.0059(13) -.0021(14) -.0075(15) C24 .0239(16) .0307(18) .0368(19) -.0080(13) -.0003(14) -.0012(15) C25 .0231(15) .0293(18) .0246(16) -.0021(13) .0019(12) -.0022(14) C31 .0206(15) .0253(17) .0395(19) -.0016(12) -.0017(13) -.0055(15) C32 .0320(17) .0283(19) .043(2) -.0001(14) -.0064(15) -.0086(16) C33 .0340(18) .033(2) .043(2) -.0027(15) -.0057(15) .0017(17) C34 .0259(17) .0259(19) .057(2) -.0020(14) -.0038(15) -.0051(17) C35 .0313(18) .031(2) .056(2) -.0032(14) .0010(16) -.0154(18) C36 .0305(17) .0293(19) .042(2) -.0041(14) -.0019(14) -.0066(16) C41 .0306(17) .0243(17) .0344(18) -.0029(13) .0020(14) -.0123(15) C42 .0352(18) .0335(19) .0367(19) -.0061(14) .0036(15) -.0160(16) C43 .052(2) .042(2) .035(2) -.0144(17) .0102(16) -.0103(17) C44 .049(2) .047(2) .045(2) -.0171(18) .0199(18) -.0214(19) C45 .0318(18) .042(2) .057(2) -.0089(16) .0106(17) -.0226(19) C46 .0309(17) .0333(19) .042(2) -.0051(14) .0042(15) -.0137(16) C51 .0239(15) .0292(18) .0197(15) -.0025(13) .0012(12) -.0042(13) C52 .0331(18) .033(2) .0383(19) -.0090(14) -.0051(15) -.0010(16) C53 .044(2) .032(2) .047(2) -.0045(16) -.0053(17) .0064(17) C54 .0340(19) .046(2) .0294(19) .0043(16) -.0034(15) .0009(17) C55 .0273(17) .050(2) .0281(18) -.0009(15) -.0062(13) -.0114(16) C56 .0291(16) .0331(19) .0290(17) -.0049(14) .0003(13) -.0080(15) C61 .0178(14) .0286(17) .0219(15) -.0059(12) -.0016(12) -.0032(13) C62 .0217(15) .0303(18) .0261(16) -.0060(13) -.0012(12) -.0036(14) C63 .0240(15) .0338(19) .0318(18) -.0104(14) -.0026(13) .0036(15) C64 .0234(16) .047(2) .0248(17) -.0096(14) -.0013(13) -.0007(16) C65 .0210(15) .040(2) .0257(17) -.0027(13) .0026(12) -.0051(15) C66 .0232(15) .0296(18) .0283(17) -.0034(13) -.0007(13) -.0034(14) N71 .046(4) .037(3) .036(3) -.009(3) -.007(2) -.008(2) C72 .035(4) .055(4) .037(3) -.005(3) .001(3) -.007(3) C73 .046(4) .028(4) .045(4) -.009(3) -.001(3) -.011(3) C74 .038(3) .032(5) .034(4) -.012(3) -.006(3) .005(3) C75 .032(5) .033(4) .039(4) -.002(3) -.001(3) -.009(3) C76 .037(3) .036(3) .018(4) -.007(3) .003(3) -.007(3) C77 .035(3) .038(4) .040(4) -.011(3) .002(3) -.011(3) N81 .032(3) .061(4) .032(3) -.016(3) -.002(3) -.014(3) C82 .044(4) .076(6) .028(4) -.040(4) .023(3) -.019(4) C83 .031(3) .043(4) .028(4) -.003(3) -.005(3) -.008(4) C84 .020(3) .031(4) .039(4) -.002(3) .008(3) -.010(3) C85 .014(3) .033(3) .019(3) .000(2) .008(2) .005(2) C86 .034(3) .042(4) .024(3) -.007(3) -.001(3) .003(4) C87 .030(3) .035(3) .034(3) -.006(2) .010(2) -.013(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 Fe1 C24 . 2.038(3) no Fe1 C14 . 2.040(3) no Fe1 C13 . 2.040(3) no Fe1 C22 . 2.041(3) no Fe1 C23 . 2.041(3) no Fe1 C12 . 2.044(3) no Fe1 C25 . 2.044(3) no Fe1 C15 . 2.046(3) no Fe1 C11 . 2.050(3) no Fe1 C21 . 2.054(3) no O1 C1 . 1.447(3) no O1 H1 . .84 no O2 C2 . 1.435(3) no O2 H2 . .84 no C1 C11 . 1.512(4) no C1 C31 . 1.536(4) no C1 C41 . 1.539(4) no C11 C15 . 1.431(4) no C11 C12 . 1.432(4) no C12 C13 . 1.413(4) no C12 H12 . .95 no C13 C14 . 1.420(4) no C13 H13 . .95 no C14 C15 . 1.417(4) no C14 H14 . .95 no C15 H15 . .95 no C2 C61 . 1.528(4) no C2 C21 . 1.535(4) no C2 C51 . 1.538(4) no C21 C22 . 1.426(4) no C21 C25 . 1.433(4) no C22 C23 . 1.431(4) no C22 H22 . .95 no C23 C24 . 1.402(4) no C23 H23 . .95 no C24 C25 . 1.419(4) no C24 H24 . .95 no C25 H25 . .95 no C31 C32 . 1.388(4) no C31 C36 . 1.396(4) no C32 C33 . 1.394(5) no C32 H32 . .95 no C33 C34 . 1.380(5) no C33 H33 . .95 no C34 C35 . 1.382(5) no C34 H34 . .95 no C35 C36 . 1.387(5) no C35 H35 . .95 no C36 H36 . .95 no C41 C42 . 1.387(4) no C41 C46 . 1.398(4) no C42 C43 . 1.395(5) no C42 H42 . .95 no C43 C44 . 1.382(5) no C43 H43 . .95 no C44 C45 . 1.376(5) no C44 H44 . .95 no C45 C46 . 1.389(5) no C45 H45 . .95 no C46 H46 . .95 no C51 C52 . 1.377(4) no C51 C56 . 1.401(4) no C52 C53 . 1.397(4) no C52 H52 . .95 no C53 C54 . 1.376(5) no C53 H53 . .95 no C54 C55 . 1.387(5) no C54 H54 . .95 no C55 C56 . 1.385(4) no C55 H55 . .95 no C56 H56 . .95 no C61 C62 . 1.390(4) no C61 C66 . 1.396(4) no C62 C63 . 1.392(4) no C62 H62 . .95 no C63 C64 . 1.382(4) no C63 H63 . .95 no C64 C65 . 1.381(5) no C64 H64 . .95 no C65 C66 . 1.392(4) no C65 H65 . .95 no C66 H66 . .95 no N71 C72 . 1.3492(10) no N71 C76 . 1.3496(10) no C72 C73 . 1.3882(10) no C72 H72 . .95 no C73 C74 . 1.3917(10) no C73 H73 . .95 no C74 C75 . 1.3911(10) no C74 C77 . 1.529(5) no C75 C76 . 1.3895(10) no C75 H75 . .95 no C76 H76 . .95 no C77 C87 . 1.3376(10) no C77 H77 . .95 no N81 C86 . 1.3493(10) no N81 C82 . 1.3497(10) no C82 C83 . 1.3887(10) no C82 H82 . .95 no C83 C84 . 1.3909(10) no C83 H83 . .95 no C84 C85 . 1.3899(10) no C84 C87 . 1.511(4) no C85 C86 . 1.3890(10) no C85 H85 . .95 no C86 H86 . .95 no C87 H87 . .95 no N71A C72A . 1.3496(10) no N71A C76A . 1.3498(10) no C72A C73A . 1.3896(10) no C72A H72A . .95 no C73A C74A . 1.3907(10) no C73A H73A . .95 no C74A C75A . 1.3907(10) no C74A C77A . 1.522(10) no C75A C76A . 1.3896(10) no C75A H75A . .95 no C76A H76A . .95 no C77A C87A . 1.3390(10) no C77A H77A . .95 no N81A C86A . 1.3493(10) no N81A C82A . 1.3495(10) no C82A C83A . 1.3896(10) no C82A H82A . .95 no C83A C84A . 1.3904(10) no C83A H83A . .95 no C84A C85A . 1.3900(10) no C84A C87A . 1.531(8) no C85A C86A . 1.3894(10) no C85A H85A . .95 no C86A H86A . .95 no C87A H87A . .95 no