#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006194.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_2006194 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 720 _journal_page_last 723 _publ_section_title ; 2-(Ferrocenylmethyl)-6-methoxy-3-methylbenzonitrile and 10-(Ferrocenylmethyl)phenanthrene-9-carbonitrile ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Zhang, Hongming' 'Lu, Yingchun' 'Biehl, Ed' _chemical_name_common ferrocenylphenanthrenecarbonitrile _chemical_formula_sum 'C26 H19 Fe N' _chemical_formula_iupac '[Fe (C5 H5)(C21 H14 N1)]' _chemical_formula_weight 401.27 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 12.328(3) _cell_length_b 19.923(5) _cell_length_c 7.710(2) _cell_angle_alpha 90 _cell_angle_beta 96.63(2) _cell_angle_gamma 90 _cell_volume 1881.0(8) _cell_formula_units_Z 4 _cell_measurement_temperature 220(2) _exptl_crystal_density_diffrn 1.417 _diffrn_ambient_temperature 220(2) _refine_ls_R_factor_obs .0501 _refine_ls_wR_factor_obs .1007 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Fe .21576(4) .38203(3) .17350(8) .0411(2) Uani d . 1 . Fe C1 .5715(3) .3267(2) .1892(5) .0391(9) Uani d . 1 . C C2 .6439(3) .3755(2) .2522(5) .0419(9) Uani d . 1 . C C3 .8218(3) .4120(2) .4111(6) .0610(13) Uani d . 1 . C H3 .8032(3) .4566(2) .3878(6) .073 Uiso calc R 1 . H C4 .9189(4) .3970(3) .5075(7) .075(2) Uani d . 1 . C H4 .9652(4) .4313(3) .5518(7) .090 Uiso calc R 1 . H C5 .9484(3) .3308(3) .5390(7) .0702(15) Uani d . 1 . C H5 1.0148(3) .3206(3) .6036(7) .084 Uiso calc R 1 . H C6 .8799(3) .2800(3) .4754(6) .0598(13) Uani d . 1 . C H6 .9009(3) .2357(3) .4972(6) .072 Uiso calc R 1 . H C7 .7303(4) .1719(2) .3318(5) .0521(11) Uani d . 1 . C H7 .7977(4) .1602(2) .3911(5) .062 Uiso calc R 1 . H C8 .6603(4) .1224(2) .2698(6) .0579(12) Uani d . 1 . C H8 .6797(4) .0777(2) .2889(6) .070 Uiso calc R 1 . H C9 .5594(4) .1385(2) .1773(6) .0570(12) Uani d . 1 . C H9 .5120(4) .1046(2) .1332(6) .068 Uiso calc R 1 . H C10 .5309(3) .2044(2) .1524(5) .0459(10) Uani d . 1 . C H10 .4634(3) .2149(2) .0916(5) .055 Uiso calc R 1 . H C11 .7499(3) .3607(2) .3471(5) .0435(10) Uani d . 1 . C C12 .7791(3) .2934(2) .3783(5) .0428(10) Uani d . 1 . C C13 .7038(3) .2402(2) .3088(5) .0383(9) Uani d . 1 . C C14 .6013(3) .2571(2) .2168(5) .0341(9) Uani d . 1 . C C21 .4597(3) .3468(2) .0976(5) .0431(10) Uani d . 1 . C H21A .4658(3) .3896(2) .0393(5) .052 Uiso calc R 1 . H H21B .4357(3) .3136(2) .0095(5) .052 Uiso calc R 1 . H C22 .6152(4) .4457(3) .2269(7) .0598(12) Uani d . 1 . C N23 .5948(3) .5012(2) .2102(7) .0891(15) Uani d . 1 . N C31 .3760(3) .3525(2) .2257(5) .0387(9) Uani d . 1 . C C32 .3546(3) .4108(2) .3235(6) .0498(11) Uani d . 1 . C H32 .3893(3) .4520(2) .3184(6) .060 Uiso calc R 1 . H C33 .2720(4) .3954(2) .4291(6) .0584(13) Uani d . 1 . C H33 .2428(4) .4247(2) .5055(6) .070 Uiso calc R 1 . H C34 .2416(4) .3283(2) .3987(6) .0597(13) Uani d . 1 . C H34 .1890(4) .3053(2) .4527(6) .072 Uiso calc R 1 . H C35 .3038(3) .3014(2) .2729(5) .0464(10) Uani d . 1 . C H35 .2987(3) .2580(2) .2285(5) .056 Uiso calc R 1 . H C36 .1844(4) .3967(3) -.0887(6) .0687(15) Uani d . 1 . C H36 .2328(4) .3888(3) -.1705(6) .082 Uiso calc R 1 . H C37 .1718(4) .4570(3) .0015(8) .079(2) Uani d . 1 . C H37 .2110(4) .4963(3) -.0105(8) .095 Uiso calc R 1 . H C38 .0913(4) .4483(3) .1116(7) .077(2) Uani d . 1 . C H38 .0671(4) .4804(3) .1859(7) .093 Uiso calc R 1 . H C39 .0534(3) .3825(3) .0902(7) .0728(14) Uani d . 1 . C H39 -.0010(3) .3633(3) .1483(7) .087 Uiso calc R 1 . H C40 .1095(4) .3501(3) -.0314(7) .0689(14) Uani d . 1 . C H40 .0997(4) .3059(3) -.0685(7) .083 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 Fe .0350(3) .0440(3) .0428(3) .0042(3) -.0028(2) .0024(3) C1 .040(2) .045(2) .034(2) .004(2) .009(2) .000(2) C2 .038(2) .039(2) .050(2) .001(2) .009(2) .000(2) C3 .049(3) .063(3) .069(3) -.006(2) .002(2) -.009(3) C4 .045(3) .096(5) .083(4) -.020(3) .002(3) -.035(3) C5 .035(2) .108(5) .065(3) .002(3) -.002(2) -.013(3) C6 .041(2) .082(3) .055(3) .009(2) -.003(2) -.004(3) C7 .055(2) .051(3) .049(3) .014(2) .002(2) .007(2) C8 .083(3) .039(2) .051(3) .007(3) .005(2) .003(2) C9 .068(3) .046(3) .057(3) -.010(2) .007(2) -.007(2) C10 .046(2) .053(3) .038(2) -.001(2) .002(2) -.005(2) C11 .042(2) .048(3) .042(2) -.005(2) .012(2) -.007(2) C12 .034(2) .056(3) .039(2) .004(2) .005(2) -.006(2) C13 .040(2) .044(2) .031(2) .005(2) .005(2) .001(2) C14 .036(2) .037(2) .030(2) .005(2) .008(2) .001(2) C21 .041(2) .048(2) .039(2) .007(2) .002(2) .004(2) C22 .053(3) .048(3) .079(3) -.003(2) .009(2) .002(3) N23 .084(3) .044(2) .139(5) -.003(2) .010(3) .009(3) C31 .034(2) .042(2) .037(2) .011(2) -.007(2) .000(2) C32 .039(2) .054(3) .053(3) .000(2) -.008(2) -.007(2) C33 .056(3) .080(4) .039(3) .019(2) .004(2) -.007(2) C34 .054(3) .073(3) .053(3) .014(2) .012(2) .022(3) C35 .046(2) .045(2) .048(3) .006(2) .005(2) .006(2) C36 .051(3) .109(5) .043(3) .011(3) -.005(2) .014(3) C37 .081(4) .073(4) .077(4) .007(3) -.022(3) .033(3) C38 .070(3) .082(4) .075(4) .039(3) -.012(3) -.004(3) C39 .035(2) .106(4) .074(3) .000(3) -.010(2) .005(4) C40 .063(3) .073(3) .065(3) -.002(3) -.020(3) -.010(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 Fe C37 . 2.029(5) y Fe C33 . 2.030(4) y Fe C39 . 2.031(4) y Fe C34 . 2.033(4) y Fe C40 . 2.034(4) y Fe C32 . 2.034(4) y Fe C36 . 2.035(4) y Fe C35 . 2.038(4) y Fe C38 . 2.038(4) y Fe C31 . 2.056(3) y C1 C2 . 1.370(5) y C1 C14 . 1.444(5) y C1 C21 . 1.527(5) y C2 C22 . 1.450(6) y C2 C11 . 1.453(5) y C3 C4 . 1.368(6) y C3 C11 . 1.405(6) y C4 C5 . 1.381(7) y C5 C6 . 1.371(6) y C6 C12 . 1.400(5) y C7 C8 . 1.360(6) y C7 C13 . 1.407(5) y C8 C9 . 1.398(6) y C9 C10 . 1.367(5) y C10 C14 . 1.415(5) y C11 C12 . 1.401(5) y C12 C13 . 1.470(5) y C13 C14 . 1.416(5) y C21 C31 . 1.513(5) y C22 N23 . 1.138(5) y C31 C35 . 1.427(5) ? C31 C32 . 1.425(5) ? C32 C33 . 1.409(6) ? C33 C34 . 1.400(6) ? C34 C35 . 1.410(6) ? C36 C37 . 1.406(7) ? C36 C40 . 1.415(7) ? C37 C38 . 1.390(7) ? C38 C39 . 1.395(7) ? C39 C40 . 1.386(7) ? _cod_database_code 2006194