#------------------------------------------------------------------------------ #$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2009066.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_2009066 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _publ_section_title ; 4,5-Bis(ferrocenylmethylthio)-1,3-dithiole-2-thione ; loop_ _publ_author_name 'Low, John Nicolson' 'Chohan, Zahid H.' 'Howie, R. Alan' 'Wardell, James L.' _chemical_formula_sum 'C25 H22 Fe2 S5' _chemical_formula_iupac '[Fe2 (C5 H5)2 (C15 H12 S5)]' _chemical_formula_weight 594.43 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' _cell_length_a 6.0365(2) _cell_length_b 17.3779(5) _cell_length_c 22.6790(8) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2379.07(13) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.660 _diffrn_ambient_temperature 150.00(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 .10372(12) -.19738(4) -.14805(3) .02195(19) Uani d . 1 . . Fe Fe2 .08310(14) .02824(4) .08315(3) .0274(2) Uani d . 1 . . Fe S1 -.3762(2) .02274(7) -.15921(6) .0264(3) Uani d . 1 . . S S2 -.3205(2) .16813(8) -.06091(6) .0310(3) Uani d . 1 . . S S3 .0437(2) .08565(7) -.21277(6) .0260(3) Uani d . 1 . . S S4 .0953(2) .20620(7) -.12723(6) .0285(3) Uani d . 1 . . S S5 .4297(2) .19241(7) -.22320(6) .0329(3) Uani d . 1 . . S C1 -.2544(8) -.0637(3) -.1225(2) .0245(12) Uani d . 1 . . C C2 -.1479(10) .1509(3) .0047(2) .0320(14) Uani d . 1 . . C C3 -.1317(8) .1452(3) -.1167(2) .0228(11) Uani d . 1 . . C C4 -.1535(8) .0881(3) -.1561(2) .0203(11) Uani d . 1 . . C C5 .2030(9) .1626(3) -.1901(2) .0258(12) Uani d . 1 . . C C11 -.0828(9) -.1003(3) -.1603(2) .0189(10) Uani d . 1 . . C C21 .1466(8) -.0829(3) -.1596(2) .0252(12) Uani d . 1 . . C C31 .2504(9) -.1236(3) -.2059(2) .0277(13) Uani d . 1 . . C C41 .0865(10) -.1686(3) -.2345(2) .0296(12) Uani d . 1 . . C C51 -.1184(9) -.1541(3) -.2067(2) .0279(12) Uani d . 1 . . C C61 .2525(17) -.2256(4) -.0699(3) .061(2) Uani d . 1 . . C C71 .0295(18) -.2452(4) -.0676(3) .073(3) Uani d . 1 . . C C81 -.0107(11) -.2978(4) -.1126(4) .055(2) Uani d . 1 . . C C91 .1907(10) -.3100(3) -.1429(3) .0351(14) Uani d . 1 . . C C101 .3499(10) -.2646(3) -.1149(3) .0421(17) Uani d . 1 . . C C12 -.0664(10) .0703(3) .0104(2) .0258(12) Uani d . 1 . . C C22 .1460(10) .0421(3) -.0045(2) .0326(14) Uani d . 1 . . C C32 .1558(11) -.0366(3) .0101(2) .0376(16) Uani d . 1 . . C C42 -.0504(11) -.0587(3) .0327(2) .0353(15) Uani d . 1 . . C C52 -.1893(10) .0063(3) .0329(2) .0332(14) Uani d . 1 . . C C62 .1065(12) .1161(3) .1415(3) .0443(16) Uani d . 1 . . C C72 -.0240(11) .0561(4) .1655(2) .0449(17) Uani d . 1 . . C C82 .1095(11) -.0100(3) .1673(2) .0408(15) Uani d . 1 . . C C92 .3212(10) .0082(3) .1454(3) .0351(14) Uani d . 1 . . C C102 .3189(11) .0860(3) .1295(3) .0376(15) Uani d . 1 . . C H1A -.1885 -.0486 -.0852 .029 Uiso calc R 1 . . H H1B -.3709 -.1006 -.1143 .029 Uiso calc R 1 . . H H2A -.0213 .1852 .0033 .038 Uiso calc R 1 . . H H2B -.2333 .1638 .0395 .038 Uiso calc R 1 . . H H21 .2171 -.0502 -.1331 .030 Uiso calc R 1 . . H H31 .3997 -.1213 -.2159 .033 Uiso calc R 1 . . H H41 .1099 -.2017 -.2661 .036 Uiso calc R 1 . . H H51 -.2537 -.1760 -.2168 .033 Uiso calc R 1 . . H H61 .3237 -.1914 -.0448 .073 Uiso calc R 1 . . H H71 -.0741 -.2264 -.0409 .087 Uiso calc R 1 . . H H81 -.1459 -.3209 -.1211 .066 Uiso calc R 1 . . H H91 .2130 -.3420 -.1753 .042 Uiso calc R 1 . . H H101 .4986 -.2615 -.1253 .051 Uiso calc R 1 . . H H22 .2601 .0707 -.0211 .039 Uiso calc R 1 . . H H32 .2783 -.0684 .0055 .045 Uiso calc R 1 . . H H42 -.0888 -.1078 .0454 .042 Uiso calc R 1 . . H H52 -.3359 .0074 .0455 .040 Uiso calc R 1 . . H H62 .0605 .1664 .1349 .053 Uiso calc R 1 . . H H72 -.1706 .0598 .1778 .054 Uiso calc R 1 . . H H82 .0651 -.0582 .1807 .049 Uiso calc R 1 . . H H92 .4407 -.0253 .1421 .042 Uiso calc R 1 . . H H102 .4373 .1132 .1136 .045 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 .0264(4) .0196(3) .0199(4) .0022(3) .0009(3) .0017(3) Fe2 .0386(5) .0263(4) .0172(4) -.0030(4) -.0023(4) -.0008(3) S1 .0215(7) .0205(6) .0372(8) -.0009(6) -.0026(6) -.0007(6) S2 .0327(8) .0320(7) .0282(8) .0083(6) .0017(6) -.0010(6) S3 .0295(8) .0238(6) .0247(7) -.0025(6) .0017(6) -.0023(5) S4 .0303(7) .0250(6) .0301(7) -.0048(7) -.0036(6) -.0030(5) S5 .0275(7) .0283(7) .0428(9) -.0022(7) .0027(7) .0104(6) C1 .025(3) .022(3) .027(3) .001(2) .000(2) .004(2) C2 .046(4) .034(3) .016(3) .001(3) .003(3) -.005(2) C3 .023(3) .020(2) .025(3) .005(2) -.007(2) .002(2) C4 .019(3) .022(2) .020(3) .002(2) .000(2) .003(2) C5 .025(3) .016(3) .036(3) .002(2) -.003(2) .006(2) C11 .023(3) .019(2) .014(2) -.001(2) .001(2) .0034(19) C21 .029(3) .020(2) .027(3) -.001(2) -.004(2) .002(2) C31 .026(3) .029(3) .029(3) .001(2) .003(3) .009(3) C41 .037(3) .033(3) .019(3) .010(3) -.005(3) .002(2) C51 .027(3) .030(3) .027(3) .003(3) -.010(3) -.004(2) C61 .125(8) .029(4) .028(4) .020(4) -.020(5) .005(3) C71 .139(9) .036(4) .043(4) .042(5) .055(5) .021(3) C81 .039(4) .033(3) .092(6) .002(3) .017(4) .032(4) C91 .046(3) .026(3) .033(3) .009(3) .001(3) .001(3) C101 .035(4) .031(3) .060(4) .002(3) -.015(3) .021(3) C12 .038(3) .022(3) .017(3) -.007(3) .001(3) .000(2) C22 .041(4) .037(3) .020(3) -.001(3) .003(3) -.002(2) C32 .059(4) .032(3) .022(3) .012(3) -.003(3) -.009(3) C42 .059(4) .021(3) .025(3) -.006(3) -.010(3) .000(2) C52 .040(3) .045(4) .015(3) -.008(3) -.001(3) -.001(2) C62 .068(4) .038(3) .027(3) .008(4) -.016(4) -.011(3) C72 .038(4) .077(5) .020(3) .002(4) -.003(3) -.005(3) C82 .053(4) .047(4) .023(3) -.016(4) -.011(3) .003(3) C92 .043(3) .036(3) .026(3) .003(3) -.008(3) .000(3) C102 .045(4) .037(3) .031(3) -.008(3) -.011(3) .001(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 Fe1 C11 . 2.048(5) no Fe1 C21 . 2.023(5) no Fe1 C31 . 2.037(5) no Fe1 C41 . 2.027(5) no Fe1 C51 . 2.033(5) no Fe1 C61 . 2.046(6) no Fe1 C71 . 2.054(6) no Fe1 C81 . 2.042(6) no Fe1 C91 . 2.030(5) no Fe1 C101 . 2.035(6) no Fe2 C12 . 2.017(5) no Fe2 C22 . 2.037(5) no Fe2 C32 . 2.051(5) no Fe2 C42 . 2.059(5) no Fe2 C52 . 2.037(6) no Fe2 C62 . 2.025(5) no Fe2 C72 . 2.035(6) no Fe2 C82 . 2.026(5) no Fe2 C92 . 2.044(6) no Fe2 C102 . 2.033(6) no S1 C1 . 1.868(5) no S1 C4 . 1.762(5) no S2 C2 . 1.840(6) no S2 C3 . 1.748(5) no S3 C4 . 1.752(5) no S3 C5 . 1.725(5) no S4 C3 . 1.749(5) no S4 C5 . 1.742(6) no S5 C5 . 1.644(5) no C1 C11 . 1.487(7) no C2 C12 . 1.491(7) no C3 C4 . 1.342(7) no C11 C21 . 1.418(7) no C11 C51 . 1.424(7) no C21 C31 . 1.412(7) no C31 C41 . 1.418(7) no C41 C51 . 1.412(8) no C61 C101 . 1.357(9) no C61 C71 . 1.390(11) no C71 C81 . 1.391(10) no C81 C91 . 1.413(9) no C91 C101 . 1.397(8) no C12 C22 . 1.413(8) no C12 C52 . 1.431(7) no C22 C32 . 1.408(7) no C32 C42 . 1.400(9) no C42 C52 . 1.406(8) no C62 C102 . 1.411(9) no C62 C72 . 1.415(8) no C72 C82 . 1.404(8) no C82 C92 . 1.407(8) no C92 C102 . 1.398(8) no