#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2010168.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_2010168 _journal_name_full 'Acta Crystallographica' _journal_year 1994 _journal_volume C50 _journal_page_first 1667 _journal_page_last 1669 _publ_section_title ; A Linear Oligo(ferrocenylsilane) ; loop_ _publ_author_name 'Lough, Alan J.' 'Manners, Ian' 'Rulkens, Ron' _chemical_formula_sum 'C34 H38 Fe3 Si2' _chemical_formula_weight 670.37 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' 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 10.0710(10) _cell_length_b 14.9370(10) _cell_length_c 11.1730(10) _cell_angle_alpha 90.00 _cell_angle_beta 115.030(10) _cell_angle_gamma 90.00 _cell_volume 1522.9(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.462 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs 0.0431 _refine_ls_wR_factor_obs 0.0990 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 Fe1 0.86355(6) 0.89113(4) 0.13348(6) 0.0545(2) Uani d . 1 . Fe Fe2 1.5000 1.0000 0.5000 0.0566(2) Uani d S 1 . Fe Si1 1.23016(12) 0.83955(8) 0.34691(11) 0.0629(3) Uani d . 1 . Si C1 1.0637(4) 0.8307(2) 0.1885(4) 0.0493(9) Uani d . 1 . C C2 1.0306(4) 0.8863(3) 0.0760(4) 0.0546(10) Uani d . 1 . C H2A 1.0878 0.9365 0.0716 0.062(12) Uiso d R 1 . H C3 0.8968(5) 0.8568(4) -0.0274(4) 0.0715(13) Uani d . 1 . C H3A 0.8490 0.8829 -0.1137 0.073(13) Uiso d R 1 . H C4 0.8479(4) 0.7830(3) 0.0185(5) 0.0747(14) Uani d . 1 . C H4A 0.7602 0.7496 -0.0308 0.096(16) Uiso d R 1 . H C5 0.9482(4) 0.7661(3) 0.1504(5) 0.0648(12) Uani d . 1 . C H5A 0.9401 0.7195 0.2061 0.072(14) Uiso d R 1 . H C6 0.8616(13) 0.9594(12) 0.2881(10) 0.188(7) Uani d . 1 . C H6A 0.9380 0.9588 0.3763 0.33(7) Uiso d R 1 . H C7 0.8493(10) 1.0156(6) 0.1968(12) 0.149(4) Uani d . 1 . C H7A 0.9174 1.0634 0.2085 0.28(6) Uiso d R 1 . H C8 0.7270(8) 0.9981(5) 0.0837(7) 0.096(2) Uani d . 1 . C H8A 0.6945 1.0318 0.0031 0.15(3) Uiso d R 1 . H C9 0.6599(6) 0.9236(6) 0.1079(8) 0.113(2) Uani d . 1 . C H9A 0.5704 0.8965 0.0468 0.13(2) Uiso d R 1 . H C10 0.7464(12) 0.8997(7) 0.2423(12) 0.146(4) Uani d . 1 . C H10A 0.7259 0.8522 0.2900 0.26(5) Uiso d R 1 . H C11 1.3132(3) 0.9501(2) 0.3513(3) 0.0445(8) Uani d . 1 . C C12 1.4196(5) 0.9704(4) 0.3038(4) 0.0744(14) Uani d . 1 . C H12A 1.4614 0.9288 0.2639 0.11(2) Uiso d R 1 . H C13 1.4554(7) 1.0610(5) 0.3250(6) 0.127(3) Uani d . 1 . C H13A 1.5249 1.0925 0.3024 0.16(3) Uiso d R 1 . H C14 1.3731(8) 1.0989(4) 0.3807(7) 0.123(3) Uani d . 1 . C H14A 1.3748 1.1606 0.4053 0.13(2) Uiso d R 1 . H C15 1.2852(5) 1.0329(3) 0.3990(4) 0.0720(13) Uani d . 1 . C H15A 1.2173 1.0412 0.4377 0.090(17) Uiso d R 1 . H C16 1.3637(7) 0.7520(4) 0.3495(9) 0.146(4) Uani d . 1 . C H16A 1.4500 0.7562 0.4312 0.13(2) Uiso d R 1 . H H16B 1.3205 0.6938 0.3425 0.16(3) Uiso d R 1 . H H16C 1.3895 0.7611 0.2770 0.17(4) Uiso d R 1 . H C17 1.1861(9) 0.8235(7) 0.4892(5) 0.163(4) Uani d . 1 . C H17A 1.1171 0.8683 0.4875 0.14(3) Uiso d R 1 . H H17B 1.1444 0.7652 0.4850 0.20(4) Uiso d R 1 . H H17C 1.2740 0.8289 0.5694 0.16(3) Uiso d 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 0.0396(3) 0.0663(4) 0.0519(3) 0.0040(3) 0.0138(2) -0.0076(3) Fe2 0.0413(4) 0.0487(5) 0.0519(4) -0.0110(3) -0.0075(3) 0.0054(4) Si1 0.0477(6) 0.0588(7) 0.0534(6) -0.0164(5) -0.0065(5) 0.0090(5) C1 0.036(2) 0.050(2) 0.051(2) -0.002(2) 0.008(2) -0.002(2) C2 0.042(2) 0.067(3) 0.050(2) 0.007(2) 0.014(2) 0.001(2) C3 0.052(2) 0.107(4) 0.042(2) 0.022(3) 0.007(2) -0.012(2) C4 0.042(2) 0.083(3) 0.073(3) -0.004(2) -0.001(2) -0.034(3) C5 0.046(2) 0.053(2) 0.081(3) -0.008(2) 0.012(2) -0.008(2) C6 0.131(8) 0.34(2) 0.100(6) 0.081(11) 0.054(7) -0.067(9) C7 0.101(6) 0.129(7) 0.219(11) -0.009(5) 0.069(8) -0.113(8) C8 0.093(4) 0.091(4) 0.109(5) 0.039(4) 0.047(4) 0.002(4) C9 0.039(3) 0.134(6) 0.157(7) 0.011(3) 0.034(4) -0.052(5) C10 0.143(7) 0.176(8) 0.195(10) 0.076(7) 0.144(8) 0.072(8) C11 0.032(2) 0.049(2) 0.039(2) -0.0022(15) 0.0016(14) -0.003(2) C12 0.047(2) 0.116(4) 0.044(2) -0.019(3) 0.004(2) 0.008(2) C13 0.083(4) 0.139(7) 0.086(4) -0.067(4) -0.035(3) 0.064(4) C14 0.107(5) 0.052(3) 0.105(5) -0.014(4) -0.057(4) 0.010(3) C15 0.049(2) 0.067(3) 0.068(3) 0.016(2) -0.007(2) -0.013(2) C16 0.087(4) 0.058(4) 0.175(7) 0.020(3) -0.060(5) -0.025(4) C17 0.116(6) 0.278(11) 0.059(4) -0.112(8) 0.002(3) 0.041(5) 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 C9 . 2.007(5) YES Fe1 C6 . 2.013(8) YES Fe1 C7 . 2.016(7) YES Fe1 C10 . 2.025(6) YES Fe1 C8 . 2.026(5) YES Fe1 C5 . 2.028(4) YES Fe1 C4 . 2.028(4) YES Fe1 C3 . 2.029(4) YES Fe1 C2 . 2.040(4) YES Fe1 C1 . 2.051(4) YES Fe2 C13 . 2.029(6) YES Fe2 C13 3_876 2.029(6) YES Fe2 C15 . 2.032(4) YES Fe2 C15 3_876 2.032(4) YES Fe2 C14 3_876 2.038(5) YES Fe2 C14 . 2.038(5) YES Fe2 C12 . 2.038(4) YES Fe2 C12 3_876 2.038(4) YES Fe2 C11 . 2.052(3) YES Fe2 C11 3_876 2.052(3) YES Si1 C17 . 1.838(6) YES Si1 C11 . 1.843(4) YES Si1 C1 . 1.858(3) YES Si1 C16 . 1.867(6) YES C1 C2 . 1.423(5) NO C1 C5 . 1.430(5) NO C2 C3 . 1.424(5) NO C3 C4 . 1.390(7) NO C4 C5 . 1.413(6) NO C6 C7 . 1.286(14) NO C6 C10 . 1.379(14) NO C7 C8 . 1.365(10) NO C8 C9 . 1.387(9) NO C9 C10 . 1.427(11) NO C11 C12 . 1.415(6) NO C11 C15 . 1.421(6) NO C12 C13 . 1.396(9) NO C13 C14 . 1.353(10) NO C14 C15 . 1.397(9) NO