#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2300047.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_2300047 _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 29.033(2) _cell_length_b 5.943(2) _cell_length_c 16.753(2) _cell_angle_alpha 90.0 _cell_angle_beta 90.562(7) _cell_angle_gamma 90.0 _cell_volume 2890.5(11) _cell_formula_units_Z 8 _cell_measurement_temperature 296.0(10) _exptl_crystal_density_diffrn 1.407 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 0.021337(14) 0.62363(19) 0.72488(2) 0.03896(14) Uani d . 1.00 . . Fe Fe2 0.370385(14) 0.60971(19) 0.97368(2) 0.03833(14) Uani d . 1.00 . . Fe O1 0.20576(7) 0.1364(7) 0.44793(12) 0.0619(8) Uani d . 1.00 . . O O2 0.23755(9) 0.2899(5) 0.59523(13) 0.0563(9) Uani d . 1.00 . . O C1 0.02028(11) 0.5039(7) 0.61012(19) 0.0379(10) Uani d . 1.00 . . C C2 -0.00165(12) 0.3507(8) 0.66230(19) 0.0470(11) Uani d . 1.00 . . C C3 -0.03908(13) 0.4591(9) 0.6994(2) 0.0570(14) Uani d . 1.00 . . C C4 -0.04062(12) 0.6815(9) 0.6701(2) 0.0586(14) Uani d . 1.00 . . C C5 -0.00414(11) 0.7107(8) 0.61551(19) 0.0475(11) Uani d . 1.00 . . C C6 0.08847(11) 0.6505(10) 0.7592(2) 0.0579(13) Uani d . 1.00 . . C C7 0.06428(14) 0.5115(8) 0.8130(2) 0.0614(14) Uani d . 1.00 . . C C8 0.02828(12) 0.6432(10) 0.84595(18) 0.0582(13) Uani d . 1.00 . . C C9 0.03029(13) 0.8581(9) 0.8129(2) 0.0574(13) Uani d . 1.00 . . C C10 0.06734(13) 0.8649(8) 0.7591(2) 0.0543(12) Uani d . 1.00 . . C C11 0.06068(11) 0.4592(7) 0.55913(18) 0.0372(9) Uani d . 1.00 . . C C12 0.09415(9) 0.6210(9) 0.54547(17) 0.0425(9) Uani d . 1.00 . . C C13 0.13180(11) 0.5736(9) 0.49721(18) 0.0444(10) Uani d . 1.00 . . C C14 0.13688(11) 0.3647(7) 0.46242(18) 0.0392(10) Uani d . 1.00 . . C C15 0.10351(11) 0.2055(7) 0.47566(19) 0.0455(10) Uani d . 1.00 . . C C16 0.06586(12) 0.2503(7) 0.52340(19) 0.0440(11) Uani d . 1.00 . . C C17 0.17855(12) 0.3120(8) 0.4121(2) 0.0500(12) Uani d . 1.00 . . C C18 0.16506(13) 0.2321(8) 0.32924(19) 0.0688(15) Uani d . 1.00 . . C C19 0.30413(11) 0.4959(7) 0.95855(19) 0.0394(10) Uani d . 1.00 . . C C20 0.33142(11) 0.3397(8) 1.00253(19) 0.0455(11) Uani d . 1.00 . . C C21 0.34776(13) 0.4469(9) 1.0726(2) 0.0542(13) Uani d . 1.00 . . C C22 0.33173(12) 0.6682(9) 1.0729(2) 0.0582(14) Uani d . 1.00 . . C C23 0.30471(10) 0.7032(8) 1.00257(19) 0.0481(11) Uani d . 1.00 . . C C24 0.40070(13) 0.6181(13) 0.8658(2) 0.0698(14) Uani d . 1.00 . . C C25 0.42720(18) 0.4907(10) 0.9195(4) 0.092(2) Uani d . 1.00 . . C C26 0.43983(12) 0.6385(16) 0.9819(3) 0.093(2) Uani d . 1.00 . . C C27 0.42095(16) 0.8452(11) 0.9665(3) 0.0735(17) Uani d . 1.00 . . C C28 0.39720(14) 0.8341(10) 0.8949(3) 0.0650(15) Uani d . 1.00 . . C C29 0.28025(10) 0.4585(7) 0.88146(18) 0.0373(9) Uani d . 1.00 . . C C30 0.24824(9) 0.6159(9) 0.85231(16) 0.0411(8) Uani d . 1.00 . . C C31 0.22519(10) 0.5709(8) 0.78052(19) 0.0443(11) Uani d . 1.00 . . C C32 0.23295(11) 0.3838(8) 0.73678(19) 0.0424(10) Uani d . 1.00 . . C C33 0.26408(12) 0.2279(8) 0.7663(2) 0.0514(12) Uani d . 1.00 . . C C34 0.28733(12) 0.2645(7) 0.8377(2) 0.0490(12) Uani d . 1.00 . . C C35 0.20704(12) 0.3392(8) 0.65892(19) 0.0494(11) Uani d . 1.00 . . C C36 0.17451(13) 0.1428(11) 0.6654(2) 0.0831(16) Uani d . 1.00 . . C H1 0.0079 0.1997 0.6706 0.056 Uiso c R 1.00 . . H H2 -0.0589 0.3953 0.7381 0.068 Uiso c R 1.00 . . H H3 -0.0621 0.7943 0.6849 0.070 Uiso c R 1.00 . . H H4 0.0033 0.8445 0.5875 0.057 Uiso c R 1.00 . . H H5 0.1142 0.606 0.7283 0.069 Uiso c R 1.00 . . H H6 0.0707 0.3585 0.8250 0.073 Uiso c R 1.00 . . H H7 0.0062 0.593 0.8834 0.070 Uiso c R 1.00 . . H H8 0.0096 0.9778 0.8238 0.069 Uiso c R 1.00 . . H H9 0.0761 0.9917 0.7284 0.065 Uiso c R 1.00 . . H H10 0.09092 0.7657 0.5688 0.051 Uiso c R 1.00 . . H H11 0.1550 0.6835 0.4886 0.053 Uiso c R 1.00 . . H H12 0.1067 0.0619 0.4514 0.055 Uiso c R 1.00 . . H H13 0.0427 0.1397 0.5313 0.053 Uiso c R 1.00 . . H H14 0.1970 0.4434 0.4071 0.060 Uiso c R 1.00 . . H H15 0.1476 0.3418 0.3010 0.083 Uiso c R 1.00 . . H H16 0.1918 0.1951 0.2995 0.083 Uiso c R 1.00 . . H H17 0.1469 0.1007 0.3364 0.083 Uiso c R 1.00 . . H H18 0.21295 0.1731 0.4905 0.074 Uiso d R 1.00 . . H H19 0.3372 0.1884 0.9875 0.054 Uiso c R 1.00 . . H H20 0.3675 0.3821 1.1118 0.065 Uiso c R 1.00 . . H H21 0.3388 0.7770 1.1126 0.070 Uiso c R 1.00 . . H H22 0.2897 0.8387 0.9872 0.058 Uiso c R 1.00 . . H H23 0.3872 0.565 0.8175 0.084 Uiso c R 1.00 . . H H24 0.4364 0.338 0.9143 0.111 Uiso c R 1.00 . . H H25 0.4575 0.601 1.0281 0.112 Uiso c R 1.00 . . H H26 0.4237 0.975 0.9993 0.088 Uiso c R 1.00 . . H H27 0.3803 0.953 0.8704 0.078 Uiso c R 1.00 . . H H28 0.24249 0.7494 0.8817 0.049 Uiso c R 1.00 . . H H29 0.2034 0.6768 0.7606 0.053 Uiso c R 1.00 . . H H30 0.2693 0.0929 0.7374 0.062 Uiso c R 1.00 . . H H31 0.3088 0.1566 0.8574 0.059 Uiso c R 1.00 . . H H32 0.1893 0.4689 0.6459 0.059 Uiso c R 1.00 . . H H33 0.1526 0.169 0.7061 0.100 Uiso c R 1.00 . . H H34 0.1589 0.120 0.6159 0.099 Uiso c R 1.00 . . H H35 0.1922 0.013 0.6782 0.100 Uiso c R 1.00 . . H H36 0.25023 0.3952 0.5891 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 0.0310(2) 0.0526(4) 0.0333(2) -0.0008(4) 0.00065(17) -0.0033(4) Fe2 0.0283(2) 0.0525(4) 0.0343(2) -0.0017(4) 0.00271(16) 0.0005(4) O1 0.0534(13) 0.088(3) 0.0446(12) 0.0256(19) -0.0082(10) -0.0167(18) O2 0.0592(16) 0.069(2) 0.0408(13) -0.0140(15) -0.0023(12) -0.0011(13) C1 0.0345(16) 0.047(3) 0.0326(16) 0.0005(17) -0.0020(13) -0.0041(16) C2 0.0464(19) 0.050(3) 0.0452(19) -0.011(2) -0.0001(15) -0.004(2) C3 0.0407(19) 0.085(4) 0.046(2) -0.023(2) 0.0078(16) -0.011(2) C4 0.0307(16) 0.095(5) 0.050(2) 0.009(2) -0.0034(15) -0.006(2) C5 0.0405(17) 0.063(3) 0.0387(17) 0.004(2) -0.0047(14) 0.0006(19) C6 0.0340(15) 0.089(5) 0.0509(19) 0.003(2) -0.0086(14) -0.021(3) C7 0.066(2) 0.069(4) 0.049(2) 0.015(2) -0.0225(19) -0.005(2) C8 0.061(2) 0.082(4) 0.0320(15) 0.003(3) 0.0006(14) -0.006(2) C9 0.052(2) 0.070(4) 0.050(2) 0.007(2) -0.0049(17) -0.022(2) C10 0.049(2) 0.060(3) 0.055(2) -0.015(2) -0.0034(17) -0.013(2) C11 0.0378(16) 0.046(3) 0.0279(14) 0.0005(17) -0.0014(12) 0.0003(16) C12 0.0447(15) 0.036(2) 0.0473(16) 0.003(2) 0.0070(13) -0.003(2) C13 0.0422(15) 0.047(3) 0.0446(16) -0.008(2) 0.0069(13) 0.003(2) C14 0.0386(16) 0.046(3) 0.0330(15) 0.0067(18) 0.0007(13) -0.0030(18) C15 0.0504(19) 0.045(3) 0.0410(17) 0.004(2) 0.0024(15) -0.0070(18) C16 0.0418(18) 0.048(3) 0.0422(18) -0.0080(18) 0.0028(15) -0.0009(18) C17 0.0438(19) 0.064(3) 0.0417(19) 0.006(2) 0.0021(15) -0.003(2) C18 0.057(2) 0.114(5) 0.0364(18) 0.014(3) 0.0027(16) -0.009(2) C19 0.0287(15) 0.054(3) 0.0356(16) -0.0026(16) 0.0057(13) 0.0005(18) C20 0.0412(17) 0.053(3) 0.0419(18) -0.0046(19) -0.0019(15) 0.0088(19) C21 0.045(2) 0.083(4) 0.0346(18) -0.010(2) -0.0027(15) 0.009(2) C22 0.0416(18) 0.098(5) 0.0350(16) -0.005(2) 0.0075(14) -0.014(2) C23 0.0318(15) 0.068(3) 0.0451(18) 0.0048(18) 0.0093(14) -0.013(2) C24 0.061(2) 0.101(4) 0.0479(19) -0.025(4) 0.0251(17) -0.007(4) C25 0.074(3) 0.061(4) 0.142(5) 0.022(3) 0.074(4) 0.018(4) C26 0.0265(15) 0.162(7) 0.091(3) -0.004(4) -0.0006(18) 0.041(5) C27 0.068(3) 0.091(5) 0.062(3) -0.038(3) 0.007(2) 0.002(3) C28 0.053(2) 0.078(4) 0.064(3) 0.004(3) 0.018(2) 0.023(3) C29 0.0297(14) 0.048(3) 0.0339(16) -0.0032(16) 0.0020(12) 0.0028(17) C30 0.0398(14) 0.041(2) 0.0431(15) 0.004(2) 0.0038(12) 0.001(2) C31 0.0333(14) 0.053(3) 0.0469(16) 0.002(2) -0.0013(12) 0.014(2) C32 0.0352(16) 0.056(3) 0.0359(16) -0.0046(19) -0.0014(13) 0.0092(19) C33 0.052(2) 0.055(3) 0.0469(19) 0.008(2) -0.0095(16) -0.007(2) C34 0.0480(19) 0.051(3) 0.048(2) 0.0147(19) -0.0122(16) -0.0021(19) C35 0.0407(17) 0.069(3) 0.0381(18) -0.003(2) -0.0062(14) 0.008(2) C36 0.069(2) 0.123(5) 0.057(2) -0.047(4) -0.0199(18) 0.024(3) 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 . . 2.050(3) yes Fe1 C2 . . 2.040(4) yes Fe1 C3 . . 2.050(4) yes Fe1 C4 . . 2.040(4) yes Fe1 C5 . . 2.036(3) yes Fe1 C6 . . 2.033(3) yes Fe1 C7 . . 2.035(4) yes Fe1 C8 . . 2.040(3) yes Fe1 C9 . . 2.044(4) yes Fe1 C10 . . 2.038(4) yes Fe2 C19 . . 2.052(3) yes Fe2 C20 . . 2.025(4) yes Fe2 C21 . . 2.033(4) yes Fe2 C22 . . 2.044(3) yes Fe2 C23 . . 2.049(3) yes Fe2 C24 . . 2.018(3) yes Fe2 C25 . . 2.019(4) yes Fe2 C26 . . 2.027(4) yes Fe2 C27 . . 2.033(5) yes Fe2 C28 . . 2.036(4) yes O1 C17 . . 1.437(5) yes O2 C35 . . 1.424(4) yes C1 C2 . . 1.418(5) yes C1 C5 . . 1.422(5) yes C1 C11 . . 1.482(4) yes C2 C3 . . 1.412(5) yes C3 C4 . . 1.410(6) yes C4 C5 . . 1.417(5) yes C6 C7 . . 1.414(6) yes C6 C10 . . 1.414(7) yes C7 C8 . . 1.422(6) yes C8 C9 . . 1.394(7) yes C9 C10 . . 1.410(5) yes C11 C12 . . 1.388(5) yes C11 C16 . . 1.387(5) yes C12 C13 . . 1.395(4) yes C13 C14 . . 1.380(6) yes C14 C15 . . 1.374(5) yes C14 C17 . . 1.514(4) yes C15 C16 . . 1.387(4) yes C17 C18 . . 1.515(4) yes C19 C20 . . 1.422(5) yes C19 C23 . . 1.436(5) yes C19 C29 . . 1.477(4) yes C20 C21 . . 1.413(5) yes C21 C22 . . 1.395(6) yes C22 C23 . . 1.424(5) yes C24 C25 . . 1.400(7) yes C24 C28 . . 1.377(8) yes C25 C26 . . 1.411(8) yes C26 C27 . . 1.369(9) yes C27 C28 . . 1.379(6) yes C29 C30 . . 1.403(5) yes C29 C34 . . 1.382(5) yes C30 C31 . . 1.396(4) yes C31 C32 . . 1.352(6) yes C32 C33 . . 1.383(5) yes C32 C35 . . 1.523(4) yes C33 C34 . . 1.385(4) yes C35 C36 . . 1.506(6) yes O1 H18 . . 0.77 no O2 H36 . . 0.73 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