#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006879.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_2006879 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 1772 _journal_page_last 1775 _publ_section_title ; Accurate Redeterminations of 1,1'-Dibenzoylferrocene and (4-Nitrophenyl)ferrocene ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Gallagher, John F.' 'Ferguson, George' 'Ahmed, S. Zaka' 'Glidewell, Christopher' 'Lewis, Arwel' _chemical_formula_moiety 'C24 H18 O2 Fe' _chemical_formula_sum 'C24 H18 Fe O2' _[local]_cod_chemical_formula_sum_orig 'C24 H18 O2 Fe' _chemical_formula_iupac '[Fe (C12 H9 O)2]' _chemical_formula_weight 394.23 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 6.2616(8) _cell_length_b 25.1866(15) _cell_length_c 11.6030(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.060(8) _cell_angle_gamma 90.00 _cell_volume 1829.9(3) _cell_formula_units_Z 4 _cell_measurement_temperature 294.0(10) _exptl_crystal_density_diffrn 1.431 _diffrn_ambient_temperature 294.0(10) 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 .32594(6) .188366(14) .41138(3) .03962(11) Uani d . 1 . . Fe O1 .0561(3) .31412(8) .3705(2) .0736(6) Uani d . 1 . . O O2 -.1337(3) .08749(8) .38371(19) .0674(6) Uani d . 1 . . O C1 .2486(4) .30759(10) .3804(2) .0457(6) Uani d . 1 . . C C2 .0576(4) .08333(10) .4027(2) .0461(6) Uani d . 1 . . C C11 .3464(4) .25956(10) .3302(2) .0411(6) Uani d . 1 . . C C12 .2285(5) .22292(11) .2616(2) .0491(7) Uani d . 1 . . C C13 .3614(5) .17942(11) .2368(2) .0536(8) Uani d . 1 . . C C14 .5624(5) .18811(11) .2890(2) .0520(7) Uani d . 1 . . C C15 .5542(4) .23732(10) .3469(2) .0439(6) Uani d . 1 . . C C21 .1660(4) .12405(10) .4731(2) .0449(6) Uani d . 1 . . C C22 .3787(5) .12540(11) .5184(2) .0506(7) Uani d . 1 . . C C23 .4019(6) .17292(11) .5807(2) .0600(8) Uani d . 1 . . C C24 .2095(6) .20167(12) .5736(2) .0645(9) Uani d . 1 . . C C25 .0625(5) .17212(12) .5080(2) .0575(8) Uani d . 1 . . C Cg1 .4106(2) .21747(5) .29290(9) .0 Uiso d . 0 . . C Cg2 .2437(2) .15923(5) .53076(9) .0 Uiso d . 0 . . C C31 .3792(4) .34833(10) .4411(2) .0393(6) Uani d . 1 . . C C32 .2840(5) .37720(12) .5291(2) .0567(8) Uani d . 1 . . C C33 .3912(6) .41805(14) .5817(3) .0714(10) Uani d . 1 . . C C34 .5922(6) .43211(12) .5454(3) .0686(9) Uani d . 1 . . C C35 .6880(5) .40404(11) .4592(3) .0569(8) Uani d . 1 . . C C36 .5843(4) .36172(10) .4078(2) .0460(6) Uani d . 1 . . C C41 .1722(4) .03574(10) .3581(2) .0391(6) Uani d . 1 . . C C42 .3817(4) .03618(10) .3185(2) .0468(7) Uani d . 1 . . C C43 .4701(5) -.00904(11) .2711(2) .0549(7) Uani d . 1 . . C C44 .3539(5) -.05523(11) .2643(2) .0566(8) Uani d . 1 . . C C45 .1492(5) -.05640(12) .3056(2) .0598(8) Uani d . 1 . . C C46 .0577(5) -.01139(11) .3503(2) .0514(7) Uani d . 1 . . C H12 .0878 .2271 .2374 .059 Uiso calc R 1 . . H H13 .3235 .1499 .1933 .064 Uiso calc R 1 . . H H14 .6794 .1654 .2857 .062 Uiso calc R 1 . . H H15 .6649 .2527 .3888 .053 Uiso calc R 1 . . H H22 .4828 .0995 .5085 .061 Uiso calc R 1 . . H H23 .5241 .1836 .6200 .072 Uiso calc R 1 . . H H24 .1839 .2347 .6067 .077 Uiso calc R 1 . . H H25 -.0769 .1820 .4904 .069 Uiso calc R 1 . . H H32 .1462 .3687 .5526 .068 Uiso calc R 1 . . H H33 .3275 .4363 .6422 .086 Uiso calc R 1 . . H H34 .6625 .4606 .5793 .082 Uiso calc R 1 . . H H35 .8243 .4134 .4348 .068 Uiso calc R 1 . . H H36 .6527 .3422 .3506 .055 Uiso calc R 1 . . H H42 .4626 .0670 .3241 .056 Uiso calc R 1 . . H H43 .6094 -.0082 .2435 .066 Uiso calc R 1 . . H H44 .4139 -.0855 .2319 .068 Uiso calc R 1 . . H H45 .0718 -.0879 .3033 .072 Uiso calc R 1 . . H H46 -.0831 -.0124 .3757 .062 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 .0465(2) .03308(17) .03934(18) .0047(2) .00329(14) -.00019(18) O1 .0389(12) .0543(12) .1276(19) .0123(11) -.0088(12) -.0100(13) O2 .0386(13) .0665(14) .0972(16) .0051(10) .0009(11) .0055(12) C1 .0412(16) .0372(14) .0587(16) .0038(13) -.0004(12) .0096(13) C2 .0416(17) .0431(15) .0536(16) -.0022(13) .0054(13) .0118(13) C11 .0407(15) .0359(13) .0466(15) .0030(12) .0001(12) .0047(11) C12 .0539(18) .0489(16) .0444(15) -.0018(14) -.0069(13) .0064(12) C13 .073(2) .0473(18) .0400(14) -.0063(15) .0070(14) -.0020(12) C14 .0560(18) .0425(15) .0575(16) .0072(15) .0159(14) -.0009(14) C15 .0414(16) .0343(13) .0559(16) .0011(12) .0032(12) .0011(12) C21 .0493(17) .0408(15) .0446(14) .0038(13) .0110(13) .0066(12) C22 .065(2) .0446(15) .0417(15) .0076(14) -.0041(14) .0049(12) C23 .086(2) .0531(18) .0407(15) .0025(17) -.0069(15) .0019(13) C24 .100(3) .0491(18) .0446(17) .0066(18) .0214(17) -.0059(13) C25 .061(2) .0524(18) .0586(18) .0119(15) .0221(16) .0069(14) C31 .0405(15) .0347(13) .0427(14) .0098(11) .0013(11) .0069(11) C32 .0551(19) .0618(19) .0532(17) .0096(15) .0116(15) .0026(15) C33 .085(3) .072(2) .0571(19) .018(2) .0058(18) -.0173(17) C34 .086(3) .0508(19) .069(2) .0010(18) -.0227(19) -.0089(16) C35 .0524(18) .0461(17) .072(2) -.0031(14) -.0069(16) .0066(15) C36 .0441(16) .0391(14) .0549(16) .0044(12) .0045(13) .0005(12) C41 .0391(15) .0380(14) .0402(13) -.0028(12) -.0038(11) .0045(11) C42 .0427(17) .0388(14) .0587(17) -.0044(12) -.0038(13) .0016(12) C43 .0486(18) .0531(17) .0630(18) .0066(15) .0014(14) -.0030(14) C44 .079(2) .0381(15) .0528(17) .0004(15) -.0015(16) -.0025(13) C45 .077(2) .0486(18) .0541(18) -.0240(16) .0008(16) -.0055(14) C46 .0533(18) .0565(18) .0443(15) -.0156(15) .0013(13) .0023(13) 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 Cg1 . 1.646(2) yes Fe1 Cg2 . 1.650(2) yes Fe1 C11 . 2.030(2) no Fe1 C12 . 2.037(3) no Fe1 C13 . 2.051(3) no Fe1 C14 . 2.053(3) no Fe1 C15 . 2.031(3) no Fe1 C21 . 2.035(3) no Fe1 C22 . 2.041(3) no Fe1 C23 . 2.058(3) no Fe1 C24 . 2.046(3) no Fe1 C25 . 2.037(3) no O1 C1 . 1.222(3) yes O2 C2 . 1.222(3) yes C1 C11 . 1.476(3) yes C1 C31 . 1.489(4) yes C2 C21 . 1.476(4) yes C2 C41 . 1.490(4) yes C11 C12 . 1.425(3) ? C11 C15 . 1.429(3) ? C12 C13 . 1.406(4) ? C13 C14 . 1.413(4) ? C14 C15 . 1.411(4) ? C21 C22 . 1.432(4) ? C21 C25 . 1.432(4) ? C22 C23 . 1.405(4) ? C23 C24 . 1.408(4) ? C24 C25 . 1.407(4) ? C31 C32 . 1.388(3) ? C31 C36 . 1.383(3) ? C32 C33 . 1.371(4) ? C33 C34 . 1.374(5) ? C34 C35 . 1.364(4) ? C35 C36 . 1.383(4) ? C41 C42 . 1.390(3) ? C41 C46 . 1.390(3) ? C42 C43 . 1.381(4) ? C43 C44 . 1.374(4) ? C44 C45 . 1.369(4) ? C45 C46 . 1.372(4) ? _cod_database_code 2006879