#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012140.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_2012140 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 914 _journal_page_last 917 _publ_section_title ; Hydrogen-bonded adducts of ferrocene-1,1'-diylbis(diphenylmethanol): monomeric and dimeric 1:1 adducts with 1,2-bis(4-pyridyl)ethane and 1,2-diaminoethane ; loop_ _publ_author_name 'Zakaria, Choudhury M.' 'Ferguson, George' 'Lough, Alan J.' 'Glidewell, Christopher' _chemical_formula_moiety '[Fe (C18 H15 O )], C12 H12 N2' _chemical_formula_sum 'C48 H42 Fe N2 O2' _chemical_formula_weight 734.69 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.7191(3) _cell_length_b 11.3281(4) _cell_length_c 17.5549(7) _cell_angle_alpha 78.6970(16) _cell_angle_beta 87.8100(15) _cell_angle_gamma 75.772(2) _cell_volume 1837.05(11) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.328 _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 .58246(4) .21972(4) .32690(2) .02559(13) Uani d . 1 . . Fe O1 .32627(19) .16989(16) .19879(10) .0290(4) Uani d . 1 . . O O2 .56163(17) -.03784(17) .23881(11) .0299(5) Uani d . 1 . . O C1 .2769(3) .2694(2) .24043(15) .0246(6) Uani d . 1 . . C C11 .4045(3) .3133(2) .26100(15) .0239(6) Uani d . 1 . . C C12 .4206(3) .3742(2) .32287(16) .0297(6) Uani d . 1 . . C C13 .5531(3) .4061(2) .31567(17) .0323(7) Uani d . 1 . . C C14 .6213(3) .3653(3) .24918(17) .0332(7) Uani d . 1 . . C C15 .5307(3) .3092(2) .21527(16) .0282(6) Uani d . 1 . . C C31 .1701(3) .3750(2) .18831(15) .0258(6) Uani d . 1 . . C C32 .0514(3) .3485(3) .16009(16) .0319(7) Uani d . 1 . . C C33 -.0465(3) .4381(3) .11088(17) .0373(7) Uani d . 1 . . C C34 -.0283(3) .5576(3) .08990(17) .0410(8) Uani d . 1 . . C C35 .0869(3) .5865(3) .11831(18) .0416(8) Uani d . 1 . . C C36 .1853(3) .4951(3) .16740(16) .0326(7) Uani d . 1 . . C C41 .2034(3) .2184(2) .31337(15) .0249(6) Uani d . 1 . . C C42 .2149(3) .0909(3) .33677(16) .0299(7) Uani d . 1 . . C C43 .1574(3) .0451(3) .40611(16) .0333(7) Uani d . 1 . . C C44 .0866(3) .1241(3) .45359(17) .0382(8) Uani d . 1 . . C C45 .0697(3) .2510(3) .42915(16) .0344(7) Uani d . 1 . . C C46 .1264(3) .2976(3) .35983(16) .0310(7) Uani d . 1 . . C C2 .6992(3) -.0417(2) .26858(16) .0266(6) Uani d . 1 . . C C21 .6802(3) .0371(2) .33112(15) .0255(6) Uani d . 1 . . C C22 .5638(3) .0488(2) .38325(16) .0293(6) Uani d . 1 . . C C23 .5875(3) .1191(3) .43750(16) .0307(7) Uani d . 1 . . C C24 .7189(3) .1516(3) .41922(16) .0312(7) Uani d . 1 . . C C25 .7762(3) .1011(3) .35407(16) .0296(6) Uani d . 1 . . C C51 .7569(3) -.1809(3) .30422(17) .0282(6) Uani d . 1 . . C C52 .7502(3) -.2266(3) .38375(18) .0352(7) Uani d . 1 . . C C53 .7810(3) -.3543(3) .41295(19) .0381(8) Uani d . 1 . . C C54 .8226(3) -.4368(3) .3628(2) .0407(8) Uani d . 1 . . C C55 .8358(3) -.3925(3) .2847(2) .0384(8) Uani d . 1 . . C C56 .8026(3) -.2649(3) .25523(18) .0332(7) Uani d . 1 . . C C61 .7930(3) .0025(2) .20233(16) .0300(7) Uani d . 1 . . C C62 .9381(3) -.0143(3) .21361(18) .0352(7) Uani d . 1 . . C C63 1.0223(3) .0288(3) .1544(2) .0441(8) Uani d . 1 . . C C64 .9633(4) .0887(3) .0825(2) .0498(9) Uani d . 1 . . C C65 .8202(4) .1052(3) .06977(19) .0478(9) Uani d . 1 . . C C66 .7355(3) .0629(3) .12927(17) .0353(7) Uani d . 1 . . C N71 .3644(3) .2404(2) .04191(14) .0379(6) Uani d . 1 . . N C72 .3967(3) .3484(3) .01159(17) .0431(8) Uani d . 1 . . C C73 .4498(3) .3756(3) -.06233(17) .0387(7) Uani d . 1 . . C C74 .4717(3) .2889(3) -.10968(16) .0290(6) Uani d . 1 . . C C75 .4363(3) .1766(3) -.07936(17) .0368(7) Uani d . 1 . . C C76 .3853(3) .1572(3) -.00449(17) .0393(8) Uani d . 1 . . C C77 .5239(3) .3180(3) -.19106(16) .0332(7) Uani d . 1 . . C N81 .7512(3) .3633(3) -.45181(15) .0462(7) Uani d . 1 . . N C82 .6315(3) .3259(3) -.43182(18) .0429(8) Uani d . 1 . . C C83 .5999(3) .2765(3) -.35746(17) .0364(7) Uani d . 1 . . C C84 .6924(3) .2661(3) -.29630(17) .0314(7) Uani d . 1 . . C C85 .8146(3) .3056(3) -.31637(19) .0384(8) Uani d . 1 . . C C86 .8398(3) .3509(3) -.3932(2) .0468(9) Uani d . 1 . . C C87 .6532(3) .2231(3) -.21328(17) .0346(7) Uani d . 1 . . C H1 .3299 .1993 .1512 .044 Uiso calc R 1 . . H H2 .5094 .0342 .2351 .045 Uiso calc R 1 . . H H12 .3533 .3906 .3625 .036 Uiso calc R 1 . . H H13 .5898 .4474 .3493 .039 Uiso calc R 1 . . H H14 .7121 .3742 .2307 .040 Uiso calc R 1 . . H H15 .5500 .2746 .1698 .034 Uiso calc R 1 . . H H32 .0371 .2671 .1749 .038 Uiso calc R 1 . . H H33 -.1259 .4175 .0916 .045 Uiso calc R 1 . . H H34 -.0948 .6193 .0561 .049 Uiso calc R 1 . . H H35 .0995 .6685 .1046 .050 Uiso calc R 1 . . H H36 .2642 .5161 .1868 .039 Uiso calc R 1 . . H H42 .2628 .0355 .3047 .036 Uiso calc R 1 . . H H43 .1664 -.0418 .4214 .040 Uiso calc R 1 . . H H44 .0503 .0919 .5021 .046 Uiso calc R 1 . . H H45 .0186 .3064 .4605 .041 Uiso calc R 1 . . H H46 .1127 .3848 .3436 .037 Uiso calc R 1 . . H H22 .4838 .0151 .3818 .035 Uiso calc R 1 . . H H23 .5266 .1407 .4788 .037 Uiso calc R 1 . . H H24 .7609 .1992 .4461 .037 Uiso calc R 1 . . H H25 .8635 .1084 .3298 .036 Uiso calc R 1 . . H H52 .7245 -.1703 .4184 .042 Uiso calc R 1 . . H H53 .7734 -.3844 .4670 .046 Uiso calc R 1 . . H H54 .8419 -.5237 .3823 .049 Uiso calc R 1 . . H H55 .8677 -.4491 .2506 .046 Uiso calc R 1 . . H H56 .8115 -.2354 .2012 .040 Uiso calc R 1 . . H H62 .9801 -.0558 .2626 .042 Uiso calc R 1 . . H H63 1.1210 .0171 .1632 .053 Uiso calc R 1 . . H H64 1.0212 .1185 .0421 .060 Uiso calc R 1 . . H H65 .7795 .1455 .0203 .057 Uiso calc R 1 . . H H66 .6368 .0753 .1201 .042 Uiso calc R 1 . . H H72 .3821 .4100 .0428 .052 Uiso calc R 1 . . H H73 .4711 .4538 -.0804 .046 Uiso calc R 1 . . H H75 .4473 .1143 -.1098 .044 Uiso calc R 1 . . H H76 .3636 .0797 .0153 .047 Uiso calc R 1 . . H H77A .5477 .3995 -.1987 .040 Uiso calc R 1 . . H H77B .4451 .3263 -.2274 .040 Uiso calc R 1 . . H H82 .5646 .3343 -.4718 .051 Uiso calc R 1 . . H H83 .5148 .2492 -.3475 .044 Uiso calc R 1 . . H H85 .8816 .3015 -.2773 .046 Uiso calc R 1 . . H H86 .9264 .3749 -.4050 .056 Uiso calc R 1 . . H H87A .7342 .2144 -.1783 .042 Uiso calc R 1 . . H H87B .6310 .1411 -.2075 .042 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 .0260(2) .0237(2) .0258(2) -.00525(16) -.00004(16) -.00246(17) O1 .0327(10) .0272(11) .0249(10) -.0037(8) .0019(9) -.0043(8) O2 .0264(10) .0247(11) .0380(12) -.0032(8) -.0068(9) -.0073(9) C1 .0280(14) .0220(15) .0216(14) -.0007(11) .0007(11) -.0063(12) C11 .0255(14) .0198(15) .0235(14) -.0037(11) .0007(11) .0006(11) C12 .0316(15) .0251(16) .0303(16) -.0029(12) .0006(12) -.0051(13) C13 .0346(16) .0216(16) .0398(18) -.0073(12) -.0051(13) -.0026(13) C14 .0306(16) .0278(17) .0380(18) -.0096(13) -.0020(13) .0046(13) C15 .0301(15) .0246(16) .0263(15) -.0040(12) -.0001(12) .0004(12) C31 .0274(15) .0254(16) .0220(14) -.0027(12) .0012(11) -.0035(12) C32 .0342(16) .0297(17) .0320(17) -.0092(13) -.0017(13) -.0044(13) C33 .0337(17) .041(2) .0337(18) -.0018(14) -.0106(13) -.0053(15) C34 .0410(18) .037(2) .0349(18) .0047(14) -.0094(14) .0009(15) C35 .0471(19) .0298(18) .0420(19) -.0038(14) -.0076(15) .0017(15) C36 .0326(16) .0293(17) .0341(17) -.0057(13) -.0054(13) -.0029(13) C41 .0229(14) .0278(16) .0224(14) -.0062(11) -.0021(11) -.0006(12) C42 .0222(14) .0314(17) .0334(17) -.0034(12) -.0016(12) -.0039(13) C43 .0256(15) .0341(18) .0366(17) -.0105(13) -.0024(13) .0063(14) C44 .0308(16) .052(2) .0283(17) -.0129(15) -.0007(13) .0047(15) C45 .0299(16) .044(2) .0266(16) -.0053(14) .0035(12) -.0049(14) C46 .0290(15) .0329(17) .0278(16) -.0039(12) .0009(12) -.0027(13) C2 .0232(14) .0228(15) .0335(16) -.0059(11) -.0029(12) -.0038(12) C21 .0260(14) .0214(15) .0264(15) -.0040(11) -.0014(11) -.0004(12) C22 .0268(15) .0265(16) .0318(16) -.0059(12) -.0019(12) .0010(13) C23 .0339(16) .0315(17) .0248(15) -.0056(13) .0018(12) -.0039(13) C24 .0342(16) .0300(17) .0278(16) -.0063(13) -.0062(12) -.0027(13) C25 .0245(14) .0304(17) .0318(16) -.0054(12) -.0030(12) -.0019(13) C51 .0185(13) .0243(16) .0407(17) -.0043(11) -.0013(12) -.0043(13) C52 .0299(16) .0308(18) .0426(19) -.0044(13) -.0026(13) -.0052(14) C53 .0319(16) .0293(18) .0458(19) -.0042(13) -.0064(14) .0070(15) C54 .0317(17) .0238(17) .063(2) -.0038(13) -.0066(15) -.0025(16) C55 .0305(16) .0257(17) .060(2) -.0045(13) -.0033(15) -.0134(16) C56 .0300(16) .0285(17) .0425(18) -.0062(13) -.0021(13) -.0107(14) C61 .0339(16) .0225(16) .0340(17) -.0048(12) .0022(13) -.0096(13) C62 .0328(16) .0280(17) .0443(19) -.0061(13) .0024(14) -.0079(14) C63 .0360(18) .038(2) .061(2) -.0107(15) .0123(16) -.0152(17) C64 .060(2) .042(2) .050(2) -.0173(17) .0223(18) -.0133(17) C65 .062(2) .047(2) .0339(19) -.0147(17) .0068(16) -.0077(16) C66 .0425(18) .0340(18) .0326(17) -.0107(14) .0007(14) -.0120(14) N71 .0460(15) .0362(16) .0286(14) -.0050(12) -.0015(11) -.0053(12) C72 .062(2) .041(2) .0296(18) -.0133(16) -.0013(15) -.0139(15) C73 .0482(19) .0355(19) .0359(18) -.0157(15) .0010(14) -.0079(15) C74 .0282(15) .0270(16) .0291(16) -.0024(12) -.0047(12) -.0038(13) C75 .0534(19) .0293(17) .0293(17) -.0114(14) .0029(14) -.0081(13) C76 .054(2) .0271(17) .0338(18) -.0080(14) .0066(15) -.0026(14) C77 .0331(16) .0315(17) .0331(17) -.0067(13) .0017(13) -.0035(13) N81 .0501(17) .0551(19) .0402(16) -.0214(14) .0156(13) -.0179(14) C82 .0421(19) .058(2) .0355(19) -.0170(16) .0059(14) -.0207(17) C83 .0342(17) .046(2) .0353(18) -.0183(14) .0028(13) -.0127(15) C84 .0321(16) .0272(16) .0364(17) -.0071(13) .0070(13) -.0109(13) C85 .0254(16) .0394(19) .052(2) -.0056(13) .0034(14) -.0166(16) C86 .0370(18) .057(2) .058(2) -.0238(16) .0190(17) -.0268(19) C87 .0315(16) .0313(17) .0384(18) -.0055(13) -.0025(13) -.0025(14) 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 C14 . 2.027(3) no Fe1 C13 . 2.030(3) no Fe1 C12 . 2.036(3) no Fe1 C24 . 2.037(3) no Fe1 C25 . 2.038(3) no Fe1 C22 . 2.041(3) no Fe1 C21 . 2.042(3) no Fe1 C15 . 2.041(3) no Fe1 C23 . 2.045(3) no Fe1 C11 . 2.055(2) no O1 C1 . 1.437(3) no O1 H1 . .8400 no O2 C2 . 1.441(3) no O2 H2 . .84 no C1 C11 . 1.525(4) no C1 C41 . 1.525(3) no C1 C31 . 1.543(3) no C11 C12 . 1.429(4) no C11 C15 . 1.436(3) no C12 C13 . 1.415(4) no C12 H12 . .95 no C13 C14 . 1.420(4) no C13 H13 . .95 no C14 C15 . 1.414(4) no C14 H14 . .95 no C15 H15 . .95 no C31 C36 . 1.381(4) no C31 C32 . 1.393(4) no C32 C33 . 1.388(4) no C32 H32 . .95 no C33 C34 . 1.385(4) no C33 H33 . .95 no C34 C35 . 1.376(4) no C34 H34 . .95 no C35 C36 . 1.398(4) no C35 H35 . .95 no C36 H36 . .95 no C41 C46 . 1.393(4) no C41 C42 . 1.400(4) no C42 C43 . 1.381(4) no C42 H42 . .95 no C43 C44 . 1.384(4) no C43 H43 . .95 no C44 C45 . 1.388(4) no C44 H44 . .95 no C45 C46 . 1.379(4) no C45 H45 . .95 no C46 H46 . .95 no C2 C21 . 1.524(4) no C2 C61 . 1.533(4) no C2 C51 . 1.549(4) no C21 C22 . 1.425(4) no C21 C25 . 1.426(4) no C22 C23 . 1.413(4) no C22 H22 . .95 no C23 C24 . 1.422(4) no C23 H23 . .95 no C24 C25 . 1.413(4) no C24 H24 . .95 no C25 H25 . .95 no C51 C56 . 1.388(4) no C51 C52 . 1.396(4) no C52 C53 . 1.397(4) no C52 H52 . .95 no C53 C54 . 1.386(4) no C53 H53 . .95 no C54 C55 . 1.378(4) no C54 H54 . .95 no C55 C56 . 1.397(4) no C55 H55 . .95 no C56 H56 . .95 no C61 C62 . 1.393(4) no C61 C66 . 1.396(4) no C62 C63 . 1.386(4) no C62 H62 . .95 no C63 C64 . 1.381(4) no C63 H63 . .95 no C64 C65 . 1.378(4) no C64 H64 . .95 no C65 C66 . 1.390(4) no C65 H65 . .95 no C66 H66 . .95 no N71 C76 . 1.337(4) no N71 C72 . 1.341(4) no C72 C73 . 1.384(4) no C72 H72 . .95 no C73 C74 . 1.380(4) no C73 H73 . .95 no C74 C75 . 1.398(4) no C74 C77 . 1.500(4) no C75 C76 . 1.383(4) no C75 H75 . .95 no C76 H76 . .95 no C77 C87 . 1.533(4) no C77 H77A . .99 no C77 H77B . .99 no N81 C86 . 1.331(4) no N81 C82 . 1.346(4) no C82 C83 . 1.371(4) no C82 H82 . .95 no C83 C84 . 1.396(4) no C83 H83 . .95 no C84 C85 . 1.379(4) no C84 C87 . 1.509(4) no C85 C86 . 1.381(4) no C85 H85 . .95 no C86 H86 . .95 no C87 H87A . .99 no C87 H87B . .99 no _cod_database_code 2012140