#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2300048.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_2300048 _journal_name_full 'Journal of Applied Crystallography' _publ_section_title ; A Wide-Bandpass Multilayer Monochromator and Its Application to the Determination of Absolute Structure ; _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _[local]_cod_cif_authors_sg_H-M 'C 2' loop_ _publ_author_name 'T. Koganezawa' 'K. Uno' 'H. Iwasaki' 'N. Nakamura' 'Y. Yoshimura' 'T. Shoji' _chemical_formula_moiety 'C18 H18 Fe O ' _chemical_formula_sum 'C18 H18 Fe O ' _chemical_formula_weight 306.17 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x+1/2,y+1/2,z 3 -x,y,-z 4 -x+1/2,y+1/2,-z _cell_length_a 29.042(2) _cell_length_b 5.946(3) _cell_length_c 16.753(2) _cell_angle_alpha 90.0 _cell_angle_beta 90.587(8) _cell_angle_gamma 90.0 _cell_volume 2892.8(15) _cell_formula_units_Z 8 _cell_measurement_temperature 296.0(10) _exptl_crystal_density_diffrn 1.406 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 0.021330(17) 0.4609(2) 0.72488(3) 0.03876(18) Uani d . 1.00 . . Fe Fe2 0.370398(17) 0.4748(2) 0.97366(3) 0.03848(18) Uani d . 1.00 . . Fe O1 0.20568(9) 0.9464(8) 0.44769(16) 0.0614(11) Uani d . 1.00 . . O O2 0.23760(10) 0.7956(6) 0.59517(17) 0.0556(11) Uani d . 1.00 . . O C1 0.02012(14) 0.5804(9) 0.6104(2) 0.0376(12) Uani d . 1.00 . . C C2 -0.00412(14) 0.3772(10) 0.6155(2) 0.0478(14) Uani d . 1.00 . . C C3 -0.04056(15) 0.4018(12) 0.6707(3) 0.0567(18) Uani d . 1.00 . . C C4 -0.03897(16) 0.6227(12) 0.6990(3) 0.0571(18) Uani d . 1.00 . . C C5 -0.00133(14) 0.7343(10) 0.6621(2) 0.0470(14) Uani d . 1.00 . . C C6 0.08829(13) 0.4333(12) 0.7597(2) 0.0551(16) Uani d . 1.00 . . C C7 0.06757(15) 0.2204(11) 0.7586(3) 0.0558(16) Uani d . 1.00 . . C C8 0.03028(17) 0.2275(11) 0.8129(3) 0.0576(17) Uani d . 1.00 . . C C9 0.02878(15) 0.4404(12) 0.8456(2) 0.0563(16) Uani d . 1.00 . . C C10 0.06425(18) 0.5727(10) 0.8129(3) 0.0635(19) Uani d . 1.00 . . C C11 0.06104(13) 0.6267(8) 0.5594(2) 0.0360(12) Uani d . 1.00 . . C C12 0.06583(15) 0.8347(8) 0.5236(2) 0.0432(14) Uani d . 1.00 . . C C13 0.10356(14) 0.8805(9) 0.4757(2) 0.0461(13) Uani d . 1.00 . . C C14 0.13686(14) 0.7179(9) 0.4629(2) 0.0389(12) Uani d . 1.00 . . C C15 0.13171(13) 0.5106(11) 0.4975(2) 0.0440(13) Uani d . 1.00 . . C C16 0.09421(12) 0.4624(11) 0.5458(2) 0.0423(12) Uani d . 1.00 . . C C17 0.17826(15) 0.7745(10) 0.4115(3) 0.0484(15) Uani d . 1.00 . . C C18 0.16548(16) 0.8527(10) 0.3290(2) 0.0686(19) Uani d . 1.00 . . C C19 0.30434(13) 0.5890(9) 0.9585(2) 0.0383(12) Uani d . 1.00 . . C C20 0.30426(14) 0.3810(10) 1.0032(3) 0.0515(15) Uani d . 1.00 . . C C21 0.33135(15) 0.4163(11) 1.0726(3) 0.0559(18) Uani d . 1.00 . . C C22 0.34754(16) 0.6383(11) 1.0729(3) 0.0540(17) Uani d . 1.00 . . C C23 0.33127(14) 0.7445(10) 1.0027(2) 0.0453(14) Uani d . 1.00 . . C C24 0.40096(17) 0.4632(17) 0.8657(3) 0.0730(19) Uani d . 1.00 . . C C25 0.39716(18) 0.2509(12) 0.8947(3) 0.064(2) Uani d . 1.00 . . C C26 0.4204(2) 0.2402(13) 0.9656(4) 0.073(2) Uani d . 1.00 . . C C27 0.43939(15) 0.442(2) 0.9826(4) 0.091(2) Uani d . 1.00 . . C C28 0.4276(2) 0.5930(12) 0.9185(5) 0.094(3) Uani d . 1.00 . . C C29 0.28020(13) 0.6278(8) 0.8816(2) 0.0361(12) Uani d . 1.00 . . C C30 0.28727(15) 0.8202(9) 0.8375(3) 0.0484(15) Uani d . 1.00 . . C C31 0.26413(15) 0.8566(9) 0.7661(3) 0.0503(15) Uani d . 1.00 . . C C32 0.23286(14) 0.7016(10) 0.7366(2) 0.0415(13) Uani d . 1.00 . . C C33 0.22517(13) 0.5132(11) 0.7807(2) 0.0445(14) Uani d . 1.00 . . C C34 0.24828(11) 0.4730(12) 0.8523(2) 0.0409(11) Uani d . 1.00 . . C C35 0.20701(15) 0.7408(10) 0.6597(2) 0.0506(15) Uani d . 1.00 . . C C36 0.17465(16) 0.9419(14) 0.6654(3) 0.082(2) Uani d . 1.00 . . C H1 0.0033 0.244 0.5871 0.057 Uiso c R 1.00 . . H H2 -0.0620 0.289 0.6857 0.068 Uiso c R 1.00 . . H H3 -0.0589 0.685 0.7379 0.068 Uiso c R 1.00 . . H H4 0.0079 0.886 0.6703 0.056 Uiso c R 1.00 . . H H5 0.1137 0.477 0.7280 0.066 Uiso c R 1.00 . . H H6 0.0767 0.095 0.7276 0.067 Uiso c R 1.00 . . H H7 0.0096 0.108 0.8241 0.069 Uiso c R 1.00 . . H H8 0.0066 0.490 0.8830 0.068 Uiso c R 1.00 . . H H9 0.0712 0.725 0.8255 0.076 Uiso c R 1.00 . . H H10 0.0425 0.9442 0.5313 0.052 Uiso c R 1.00 . . H H11 0.1069 1.0236 0.4512 0.055 Uiso c R 1.00 . . H H12 0.1551 0.402 0.4889 0.053 Uiso c R 1.00 . . H H13 0.0907 0.317 0.5686 0.051 Uiso c R 1.00 . . H H14 0.1968 0.644 0.4060 0.058 Uiso c R 1.00 . . H H15 0.1470 0.983 0.3356 0.082 Uiso c R 1.00 . . H H16 0.1923 0.891 0.2999 0.082 Uiso c R 1.00 . . H H17 0.1485 0.742 0.3005 0.082 Uiso c R 1.00 . . H H18 0.21371 0.9081 0.4873 0.074 Uiso d R 1.00 . . H H19 0.2891 0.246 0.9879 0.062 Uiso c R 1.00 . . H H20 0.3382 0.307 1.1124 0.067 Uiso c R 1.00 . . H H21 0.3672 0.703 1.1123 0.065 Uiso c R 1.00 . . H H22 0.3369 0.896 0.9875 0.054 Uiso c R 1.00 . . H H23 0.3873 0.515 0.8174 0.088 Uiso c R 1.00 . . H H24 0.3803 0.132 0.8701 0.077 Uiso c R 1.00 . . H H25 0.4228 0.110 0.9982 0.087 Uiso c R 1.00 . . H H26 0.4571 0.477 1.0289 0.110 Uiso c R 1.00 . . H H27 0.4370 0.745 0.9126 0.113 Uiso c R 1.00 . . H H28 0.3089 0.9272 0.8569 0.058 Uiso c R 1.00 . . H H29 0.2695 0.9910 0.7370 0.060 Uiso c R 1.00 . . H H30 0.2035 0.406 0.7610 0.053 Uiso c R 1.00 . . H H31 0.2423 0.341 0.8823 0.049 Uiso c R 1.00 . . H H32 0.1895 0.611 0.6467 0.061 Uiso c R 1.00 . . H H33 0.1926 1.071 0.6782 0.099 Uiso c R 1.00 . . H H34 0.1592 0.965 0.6158 0.099 Uiso c R 1.00 . . H H35 0.1526 0.917 0.7060 0.099 Uiso c R 1.00 . . H H36 0.2509 0.6951 0.5882 0.067 Uiso d R 1.00 . . 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 0.0325(3) 0.0502(5) 0.0336(3) 0.0009(5) 0.0025(2) 0.0027(5) Fe2 0.0298(3) 0.0506(5) 0.0351(3) 0.0020(5) 0.0046(2) -0.0004(5) O1 0.0517(16) 0.085(3) 0.0471(15) -0.025(2) -0.0049(12) 0.017(2) O2 0.060(2) 0.066(3) 0.0399(17) 0.0146(19) -0.0009(14) 0.0021(17) C1 0.036(2) 0.046(3) 0.031(2) 0.003(2) -0.0014(17) 0.002(2) C2 0.041(2) 0.064(4) 0.038(2) -0.002(3) 0.0015(18) -0.005(2) C3 0.033(2) 0.089(6) 0.048(3) -0.009(3) 0.0006(19) 0.006(3) C4 0.039(3) 0.084(5) 0.048(3) 0.016(3) 0.006(2) 0.014(3) C5 0.047(2) 0.049(4) 0.045(2) 0.007(3) 0.0018(19) 0.003(3) C6 0.035(2) 0.081(6) 0.049(2) -0.004(3) -0.0076(17) 0.017(3) C7 0.045(3) 0.065(4) 0.057(3) 0.009(3) -0.001(2) 0.009(3) C8 0.055(3) 0.066(5) 0.052(3) -0.010(3) 0.000(2) 0.016(3) C9 0.061(3) 0.075(5) 0.0327(19) -0.003(4) 0.0006(18) 0.002(3) C10 0.075(4) 0.062(5) 0.052(3) -0.017(3) -0.025(3) 0.005(3) C11 0.037(2) 0.042(3) 0.0300(19) -0.001(2) 0.0013(16) -0.001(2) C12 0.045(2) 0.044(4) 0.040(2) 0.010(2) 0.0007(18) 0.001(2) C13 0.050(2) 0.042(3) 0.046(2) -0.006(2) 0.0070(19) 0.010(2) C14 0.039(2) 0.043(3) 0.035(2) -0.007(2) 0.0024(16) 0.000(2) C15 0.045(2) 0.043(4) 0.045(2) 0.006(3) 0.0101(17) -0.004(3) C16 0.046(2) 0.033(3) 0.047(2) -0.001(3) 0.0064(16) 0.008(3) C17 0.044(2) 0.058(4) 0.044(2) -0.006(2) 0.0063(19) 0.002(3) C18 0.057(3) 0.109(6) 0.040(2) -0.018(3) 0.008(2) 0.005(3) C19 0.0289(19) 0.050(4) 0.036(2) 0.004(2) 0.0037(17) 0.004(2) C20 0.033(2) 0.067(4) 0.054(3) -0.002(2) 0.0099(19) 0.016(3) C21 0.047(2) 0.085(6) 0.036(2) 0.006(3) 0.0103(18) 0.015(3) C22 0.048(3) 0.079(5) 0.035(2) 0.013(3) 0.0004(19) -0.015(3) C23 0.040(2) 0.053(4) 0.043(2) 0.005(2) 0.0052(18) -0.010(2) C24 0.061(3) 0.107(6) 0.052(3) 0.036(5) 0.030(2) 0.015(5) C25 0.057(3) 0.071(5) 0.063(3) -0.004(3) 0.017(3) -0.020(4) C26 0.063(4) 0.081(6) 0.074(4) 0.029(4) 0.016(3) 0.008(4) C27 0.025(2) 0.166(9) 0.083(4) 0.001(5) 0.000(2) -0.038(6) C28 0.075(4) 0.057(5) 0.152(7) -0.017(4) 0.076(5) -0.007(5) C29 0.0309(19) 0.043(3) 0.034(2) 0.003(2) 0.0037(15) -0.003(2) C30 0.048(3) 0.046(4) 0.051(3) -0.011(2) -0.011(2) 0.001(2) C31 0.053(3) 0.049(4) 0.049(3) -0.007(3) -0.006(2) 0.009(3) C32 0.037(2) 0.054(4) 0.034(2) 0.005(2) 0.0021(16) -0.006(2) C33 0.0360(19) 0.049(4) 0.048(2) -0.001(3) -0.0001(16) -0.012(3) C34 0.0386(18) 0.041(3) 0.0427(19) -0.002(3) 0.0049(15) 0.002(3) C35 0.045(2) 0.071(4) 0.036(2) 0.008(3) -0.0023(18) -0.006(3) C36 0.072(3) 0.115(6) 0.060(3) 0.044(5) -0.022(2) -0.022(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Fe1 C1 . . 2.045(4) yes Fe1 C2 . . 2.031(4) yes Fe1 C3 . . 2.036(5) yes Fe1 C4 . . 2.041(5) yes Fe1 C5 . . 2.041(5) yes Fe1 C6 . . 2.031(4) yes Fe1 C7 . . 2.038(5) yes Fe1 C8 . . 2.039(5) yes Fe1 C9 . . 2.036(4) yes Fe1 C10 . . 2.033(5) yes Fe2 C19 . . 2.048(4) yes Fe2 C20 . . 2.065(4) yes Fe2 C21 . . 2.047(4) yes Fe2 C22 . . 2.042(5) yes Fe2 C23 . . 2.027(5) yes Fe2 C24 . . 2.024(4) yes Fe2 C25 . . 2.036(6) yes Fe2 C26 . . 2.019(6) yes Fe2 C27 . . 2.017(4) yes Fe2 C28 . . 2.034(5) yes O1 C17 . . 1.427(6) yes O2 C35 . . 1.443(5) yes C1 C2 . . 1.401(6) yes C1 C5 . . 1.410(6) yes C1 C11 . . 1.496(5) yes C2 C3 . . 1.421(6) yes C3 C4 . . 1.397(8) yes C4 C5 . . 1.425(7) yes C6 C7 . . 1.402(8) yes C6 C10 . . 1.407(7) yes C7 C8 . . 1.422(6) yes C8 C9 . . 1.380(8) yes C9 C10 . . 1.412(7) yes C11 C12 . . 1.382(6) yes C11 C16 . . 1.392(7) yes C12 C13 . . 1.392(5) yes C13 C14 . . 1.386(6) yes C14 C15 . . 1.371(7) yes C14 C17 . . 1.523(5) yes C15 C16 . . 1.393(5) yes C17 C18 . . 1.502(6) yes C19 C20 . . 1.446(6) yes C19 C23 . . 1.416(6) yes C19 C29 . . 1.477(5) yes C20 C21 . . 1.413(6) yes C21 C22 . . 1.401(8) yes C22 C23 . . 1.411(6) yes C24 C25 . . 1.360(10) yes C24 C28 . . 1.401(9) yes C25 C26 . . 1.361(7) yes C26 C27 . . 1.348(11) yes C27 C28 . . 1.440(10) yes C29 C30 . . 1.379(6) yes C29 C34 . . 1.392(6) yes C30 C31 . . 1.382(5) yes C31 C32 . . 1.382(6) yes C32 C33 . . 1.361(7) yes C32 C35 . . 1.503(5) yes C33 C34 . . 1.389(5) yes C35 C36 . . 1.525(8) yes O1 H18 . . 0.74 no O2 H36 . . 0.72 no C2 H1 . . 0.95 no C3 H2 . . 0.95 no C4 H3 . . 0.95 no C5 H4 . . 0.95 no C6 H5 . . 0.95 no C7 H6 . . 0.95 no C8 H7 . . 0.95 no C9 H8 . . 0.95 no C10 H9 . . 0.95 no C12 H10 . . 0.95 no C13 H11 . . 0.95 no C15 H12 . . 0.95 no C16 H13 . . 0.95 no C17 H14 . . 0.95 no C18 H15 . . 0.95 no C18 H16 . . 0.95 no C18 H17 . . 0.95 no C20 H19 . . 0.95 no C21 H20 . . 0.95 no C22 H21 . . 0.95 no C23 H22 . . 0.95 no C24 H23 . . 0.95 no C25 H24 . . 0.95 no C26 H25 . . 0.95 no C27 H26 . . 0.95 no C28 H27 . . 0.95 no C30 H28 . . 0.95 no C31 H29 . . 0.95 no C33 H30 . . 0.95 no C34 H31 . . 0.95 no C35 H32 . . 0.95 no C36 H33 . . 0.95 no C36 H34 . . 0.95 no C36 H35 . . 0.95 no