data_2010670 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e46 _journal_page_last e46 _publ_section_title ; 4,5-Bis(ferrocenylmethylthio)-1,3-dithiol-2-one ; loop_ _publ_author_name 'Chohan, Zahid, H.' 'Howie, R. Alan' 'Wardell, James L.' 'Low, John Nicolson' _chemical_formula_moiety 'C25 H22 Fe2 O S4' _chemical_formula_sum 'C25 H22 Fe2 O S4' _chemical_formula_iupac '[Fe2 (C5 H5)2 (C15 H12 O1 S4)]' _chemical_formula_weight 578.37 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' 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 11.953(2) _cell_length_b 18.433(4) _cell_length_c 11.954(2) _cell_angle_alpha 90.00 _cell_angle_beta 114.86(3) _cell_angle_gamma 90.00 _cell_volume 2389.8(8) _cell_formula_units_Z 4 _cell_measurement_temperature 150.00(10) _exptl_crystal_density_diffrn 1.608 _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 -.29941(6) .25505(4) .29850(6) .0566(2) Uani d . 1 . . Fe C6 -.2830(4) .1621(2) .2160(4) .0482(11) Uani d . 1 . . C C7 -.2690(4) .2227(3) .1504(4) .0542(12) Uani d . 1 . . C C8 -.1701(4) .2648(3) .2307(5) .0657(14) Uani d . 1 . . C C9 -.1195(4) .2292(3) .3455(5) .0708(15) Uani d . 1 . . C C10 -.1895(4) .1660(3) .3356(4) .0585(12) Uani d . 1 . . C C11 -.4692(6) .2536(4) .3006(8) .096(2) Uani d . 1 . . C C12 -.4609(6) .3118(4) .2347(6) .0880(18) Uani d . 1 . . C C13 -.3666(6) .3554(3) .3102(7) .0832(17) Uani d . 1 . . C C14 -.3106(7) .3232(5) .4270(7) .108(2) Uani d . 1 . . C C15 -.3780(8) .2571(4) .4192(7) .101(2) Uani d . 1 . . C Fe2 .23686(5) .06832(4) .40033(5) .0491(2) Uani d . 1 . . Fe C16 .1729(4) .1307(3) .2453(4) .0553(12) Uani d . 1 . . C C17 .2296(5) .1742(3) .3495(5) .0689(14) Uani d . 1 . . C C18 .3518(6) .1513(4) .4123(5) .094(2) Uani d . 1 . . C C19 .3688(5) .0944(4) .3461(6) .098(2) Uani d . 1 . . C C20 .2593(5) .0818(3) .2415(5) .0683(14) Uani d . 1 . . C C21 .0953(5) .0268(3) .4331(5) .0770(16) Uani d . 1 . . C C22 .1827(8) .0588(4) .5383(6) .098(2) Uani d . 1 . . C C23 .2943(7) .0243(4) .5686(5) .104(3) Uani d . 1 . . C C24 .2746(5) -.0309(3) .4820(6) .0824(17) Uani d . 1 . . C C25 .1506(5) -.0271(3) .3990(4) .0676(15) Uani d . 1 . . C S1 -.32007(11) .02516(7) .10942(11) .0612(4) Uani d . 1 . . S S2 -.04135(11) .05923(8) .12090(13) .0760(4) Uani d . 1 . . S S3 -.41854(11) .09068(8) -.14281(12) .0713(4) Uani d . 1 . . S S4 -.17445(12) .12700(8) -.12924(11) .0683(4) Uani d . 1 . . S O1 -.3823(4) .1598(2) -.3176(3) .1018(14) Uani d . 1 . . O C1 -.2911(4) .0664(2) -.0068(4) .0479(11) Uani d . 1 . . C C2 -.1799(4) .0839(2) -.0020(4) .0508(11) Uani d . 1 . . C C3 -.3355(5) .1317(3) -.2179(4) .0704(15) Uani d . 1 . . C C4 -.3770(4) .1034(2) .1645(4) .0588(12) Uani d . 1 . . C C5 .0426(4) .1425(3) .1518(5) .0841(18) Uani d . 1 . . C H7 -.3173 .2330 .0678 .065 Uiso calc R 1 . . H H8 -.1429 .3084 .2116 .079 Uiso calc R 1 . . H H9 -.0520 .2446 .4154 .085 Uiso calc R 1 . . H H10 -.1758 .1324 .3981 .070 Uiso calc R 1 . . H H11 -.5277 .2169 .2703 .115 Uiso calc R 1 . . H H12 -.5110 .3205 .1519 .106 Uiso calc R 1 . . H H13 -.3436 .3993 .2877 .100 Uiso calc R 1 . . H H14 -.2437 .3408 .4955 .130 Uiso calc R 1 . . H H15 -.3629 .2234 .4818 .122 Uiso calc R 1 . . H H17 .1925 .2119 .3732 .083 Uiso calc R 1 . . H H18 .4106 .1707 .4851 .113 Uiso calc R 1 . . H H19 .4418 .0686 .3677 .118 Uiso calc R 1 . . H H20 .2468 .0471 .1809 .082 Uiso calc R 1 . . H H21 .0129 .0402 .3929 .092 Uiso calc R 1 . . H H22 .1687 .0972 .5813 .117 Uiso calc R 1 . . H H23 .3687 .0357 .6344 .124 Uiso calc R 1 . . H H24 .3328 -.0638 .4801 .099 Uiso calc R 1 . . H H25 .1122 -.0570 .3308 .081 Uiso calc R 1 . . H H4A -.4490 .1229 .0968 .071 Uiso calc R 1 . . H H4B -.4022 .0874 .2278 .071 Uiso calc R 1 . . H H5A .0430 .1612 .0762 .101 Uiso calc R 1 . . H H5B .0028 .1780 .1828 .101 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 .0713(4) .0467(5) .0683(5) .0008(3) .0454(4) .0024(3) C6 .054(2) .048(3) .053(3) .006(2) .033(2) .005(2) C7 .057(3) .060(3) .053(3) .003(2) .031(2) .006(2) C8 .069(3) .059(4) .089(4) -.008(3) .053(3) .002(3) C9 .054(3) .084(4) .070(3) -.006(3) .022(3) -.009(3) C10 .062(3) .057(3) .055(3) .008(2) .024(2) .011(2) C11 .112(5) .072(5) .149(7) .007(4) .100(5) .009(5) C12 .097(4) .072(5) .121(5) .024(4) .072(4) .005(4) C13 .106(5) .047(4) .129(5) .000(3) .081(4) -.007(4) C14 .136(6) .114(7) .098(5) .007(5) .071(5) -.039(5) C15 .171(7) .077(5) .110(5) .038(5) .111(6) .028(4) Fe2 .0452(3) .0511(4) .0468(4) -.0096(3) .0153(3) .0054(3) C16 .048(3) .064(3) .053(3) -.014(2) .020(2) .011(2) C17 .094(4) .042(3) .083(3) -.011(3) .049(3) .004(3) C18 .078(4) .108(6) .071(4) -.058(4) .007(3) .020(4) C19 .051(3) .129(6) .121(6) .011(3) .042(4) .057(5) C20 .076(4) .075(4) .066(3) -.005(3) .042(3) .010(3) C21 .083(4) .079(5) .086(4) -.007(3) .052(4) .023(3) C22 .172(7) .071(5) .082(5) -.032(5) .086(5) -.012(4) C23 .123(6) .100(6) .049(3) -.053(5) -.001(4) .023(4) C24 .079(4) .060(4) .102(4) .004(3) .031(4) .032(3) C25 .080(4) .059(4) .054(3) -.027(3) .020(3) .005(3) S1 .0657(7) .0462(8) .0722(8) -.0011(6) .0295(6) .0047(6) S2 .0508(7) .0678(10) .0803(9) -.0024(6) -.0010(7) .0228(7) S3 .0513(7) .0797(10) .0600(8) .0048(6) .0010(6) .0007(7) S4 .0711(8) .0751(10) .0585(7) .0049(7) .0271(7) .0099(7) O1 .118(3) .108(4) .049(2) .008(3) .006(2) .022(2) C1 .045(2) .049(3) .041(2) .003(2) .0104(19) -.004(2) C2 .054(3) .049(3) .043(2) .002(2) .014(2) .000(2) C3 .081(3) .064(4) .046(3) .011(3) .008(3) -.005(2) C4 .060(3) .053(3) .071(3) .006(2) .035(2) .006(2) C5 .067(3) .081(4) .081(4) -.012(3) .009(3) .023(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 C15 . 2.026(6) no Fe1 C6 . 2.027(4) no Fe1 C14 . 2.032(6) no Fe1 C10 . 2.032(5) no Fe1 C8 . 2.032(4) no Fe1 C9 . 2.037(5) no Fe1 C7 . 2.040(4) no Fe1 C11 . 2.040(6) no Fe1 C12 . 2.041(6) no Fe1 C13 . 2.045(5) no C6 C10 . 1.397(6) no C6 C7 . 1.414(6) no C6 C4 . 1.494(6) no C7 C8 . 1.402(6) no C8 C9 . 1.407(7) no C9 C10 . 1.410(7) no C11 C12 . 1.359(8) no C11 C15 . 1.379(9) no C12 C13 . 1.370(8) no C13 C14 . 1.401(8) no C14 C15 . 1.441(9) no Fe2 C19 . 2.000(6) no Fe2 C23 . 2.004(5) no Fe2 C22 . 2.016(6) no Fe2 C18 . 2.020(5) no Fe2 C24 . 2.033(5) no Fe2 C25 . 2.035(5) no Fe2 C17 . 2.035(5) no Fe2 C16 . 2.037(4) no Fe2 C21 . 2.039(5) no Fe2 C20 . 2.041(5) no C16 C20 . 1.386(7) no C16 C17 . 1.395(7) no C16 C5 . 1.503(6) no C17 C18 . 1.398(8) no C18 C19 . 1.378(9) no C19 C20 . 1.399(8) no C21 C25 . 1.349(7) no C21 C22 . 1.384(8) no C22 C23 . 1.381(9) no C23 C24 . 1.400(9) no C24 C25 . 1.396(7) no S1 C1 . 1.742(5) no S1 C4 . 1.831(5) no S2 C2 . 1.750(4) no S2 C5 . 1.785(5) no S3 C1 . 1.756(4) no S3 C3 . 1.765(6) no S4 C2 . 1.741(5) no S4 C3 . 1.766(5) no O1 C3 . 1.200(5) no C1 C2 . 1.345(6) no