#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012586.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_2012586 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first m162 _journal_page_last m164 _publ_section_title ; Bis[1,1'-bis(diphenylphosphino)ferrocenium] hexadecachlorotetraantimony(III) ethanol solvate ; _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 'Razak, Ibrahim Abdul' 'Usman, Anwar' 'Fun, Hoong-Kun' 'Yamin, Bohari M.' 'Kasim, Nor Azilah' _chemical_formula_moiety '2C34 H28 Fe P2 2+ , Sb4 Cl16 4- , C2 H6 O' _chemical_formula_sum 'C70 H62 Cl16 Fe2 O P4 Sb4' _chemical_formula_iupac '2[Fe (C17 H14 P)2] , [Sb4 Cl16] , C2 H6 O' _chemical_formula_weight 2208.98 _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 11.6280(3) _cell_length_b 15.0898(3) _cell_length_c 25.6100(6) _cell_angle_alpha 90 _cell_angle_beta 90.3420(10) _cell_angle_gamma 90 _cell_volume 4493.56(18) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.633 _diffrn_ambient_temperature 293(2) 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 P1 .06070(13) .10346(10) .38437(6) .0433(4) Uani d . 1 . . P P2 -.06959(13) .08754(11) .11906(6) .0477(4) Uani d . 1 . . P Sb1 .04900(3) .40707(2) .436254(14) .03956(12) Uani d . 1 . . Sb Sb2 .02832(3) .33168(3) .609368(14) .04211(13) Uani d . 1 . . Sb Fe1 .0000 .0000 .5000 .0429(3) Uani d S 1 . . Fe Fe2 .0000 .0000 .0000 .0433(3) Uani d S 1 . . Fe Cl1 -.05782(15) .28880(11) .48777(7) .0658(5) Uani d . 1 . . Cl Cl2 .21074(13) .30805(11) .42200(7) .0637(5) Uani d . 1 . . Cl Cl3 -.04939(15) .35352(12) .35981(6) .0657(5) Uani d . 1 . . Cl Cl4 .14821(13) .53149(12) .37275(6) .0656(5) Uani d . 1 . . Cl Cl5 .11886(13) .39306(12) .68552(6) .0630(5) Uani d . 1 . . Cl Cl6 -.08023(16) .22344(12) .66150(7) .0758(5) Uani d . 1 . . Cl Cl7 .19149(15) .23228(12) .59678(7) .0683(5) Uani d . 1 . . Cl Cl8 .14619(12) .46402(11) .54968(6) .0538(4) Uani d . 1 . . Cl O1 .488(2) .084(3) .5520(10) .33(2) Uani d P .50 . . O H1A .4572 .1122 .5752 .501 Uiso calc PR .50 . . H C1 .1009(5) .0437(4) .4408(2) .0433(14) Uani d . 1 . . C C2 .1152(5) -.0501(4) .4466(2) .0508(15) Uani d . 1 . . C H2A .0994 -.0954 .4201 .061 Uiso calc R 1 . . H C3 .1567(5) -.0652(5) .4986(2) .0566(17) Uani d . 1 . . C H3A .1727 -.1233 .5142 .068 Uiso calc R 1 . . H C4 .1699(5) .0175(5) .5239(2) .0574(18) Uani d . 1 . . C H4A .1960 .0262 .5600 .069 Uiso calc R 1 . . H C5 .1363(5) .0853(4) .4891(2) .0476(15) Uani d . 1 . . C H5A .1368 .1490 .4964 .057 Uiso calc R 1 . . H C6 .1790(5) .0975(4) .3400(2) .0470(15) Uani d . 1 . . C C7 .1671(7) .1248(7) .2902(3) .113(3) Uani d . 1 . . C H7A .0969 .1471 .2787 .135 Uiso calc R 1 . . H C8 .2598(8) .1198(8) .2556(3) .128(4) Uani d . 1 . . C H8A .2503 .1370 .2210 .153 Uiso calc R 1 . . H C9 .3617(8) .0902(6) .2723(3) .095(3) Uani d . 1 . . C H9A .4230 .0852 .2493 .114 Uiso calc R 1 . . H C10 .3743(7) .0681(7) .3219(4) .113(3) Uani d . 1 . . C H10A .4461 .0491 .3335 .136 Uiso calc R 1 . . H C11 .2847(6) .0721(6) .3572(3) .099(3) Uani d . 1 . . C H11A .2967 .0577 .3921 .119 Uiso calc R 1 . . H C12 -.0696(5) .0660(4) .3538(2) .0443(14) Uani d . 1 . . C C13 -.0766(6) -.0130(5) .3279(3) .0666(19) Uani d . 1 . . C H13A -.0115 -.0483 .3244 .080 Uiso calc R 1 . . H C14 -.1797(7) -.0402(6) .3072(3) .085(2) Uani d . 1 . . C H14A -.1847 -.0947 .2904 .102 Uiso calc R 1 . . H C15 -.2737(7) .0112(7) .3110(3) .094(3) Uani d . 1 . . C H15A -.3424 -.0072 .2957 .113 Uiso calc R 1 . . H C16 -.2694(7) .0907(6) .3371(4) .091(3) Uani d . 1 . . C H16A -.3355 .1250 .3402 .110 Uiso calc R 1 . . H C17 -.1680(6) .1193(5) .3587(3) .0675(19) Uani d . 1 . . C H17A -.1643 .1732 .3763 .081 Uiso calc R 1 . . H C18 -.0065(5) .0947(4) .0562(2) .0440(14) Uani d . 1 . . C C19 -.0711(5) .1225(4) .0113(2) .0478(15) Uani d . 1 . . C H19A -.1531 .1373 .0103 .057 Uiso calc R 1 . . H C20 .0058(5) .1270(4) -.0303(2) .0521(16) Uani d . 1 . . C H20A -.0142 .1435 -.0662 .063 Uiso calc R 1 . . H C21 .1163(5) .1011(4) -.0127(2) .0593(17) Uani d . 1 . . C H21A .1854 .0971 -.0343 .071 Uiso calc R 1 . . H C22 .1103(5) .0810(4) .0412(2) .0527(16) Uani d . 1 . . C H22A .1740 .0622 .0639 .063 Uiso calc R 1 . . H C23 -.0249(5) .1798(4) .1589(2) .0550(17) Uani d . 1 . . C C24 .0759(7) .2271(5) .1489(3) .084(2) Uani d . 1 . . C H24A .1238 .2106 .1216 .101 Uiso calc R 1 . . H C25 .1035(8) .2993(6) .1802(4) .109(3) Uani d . 1 . . C H25A .1701 .3317 .1740 .130 Uiso calc R 1 . . H C26 .0321(8) .3224(5) .2202(3) .093(3) Uani d . 1 . . C H26A .0503 .3715 .2406 .112 Uiso calc R 1 . . H C27 -.0643(7) .2756(6) .2309(3) .091(3) Uani d . 1 . . C H27A -.1105 .2915 .2589 .109 Uiso calc R 1 . . H C28 -.0932(6) .2052(5) .2003(3) .074(2) Uani d . 1 . . C H28A -.1600 .1736 .2074 .089 Uiso calc R 1 . . H C29 -.0460(5) -.0154(4) .1515(2) .0510(15) Uani d . 1 . . C C30 -.1380(6) -.0735(5) .1566(3) .0641(18) Uani d . 1 . . C H30A -.2103 -.0582 .1437 .077 Uiso calc R 1 . . H C31 -.1212(8) -.1535(6) .1807(3) .086(2) Uani d . 1 . . C H31A -.1830 -.1920 .1847 .103 Uiso calc R 1 . . H C32 -.0157(9) -.1776(6) .1990(3) .101(3) Uani d . 1 . . C H32A -.0067 -.2318 .2157 .121 Uiso calc R 1 . . H C33 .0777(8) -.1229(7) .1930(3) .098(3) Uani d . 1 . . C H33A .1504 -.1409 .2039 .118 Uiso calc R 1 . . H C34 .0612(6) -.0398(6) .1703(3) .077(2) Uani d . 1 . . C H34A .1226 -.0006 .1678 .092 Uiso calc R 1 . . H C35 .481(3) .128(2) .5074(18) .19(2) Uani d P .50 . . C H35A .3998 .1388 .5017 .229 Uiso calc PR .50 . . H H35B .5155 .1855 .5143 .229 Uiso calc PR .50 . . H C36 .521(3) .103(2) .4628(15) .19(2) Uani d P .50 . . C H36A .5044 .1472 .4369 .292 Uiso calc PR .50 . . H H36B .4859 .0479 .4529 .292 Uiso calc PR .50 . . H H36C .6029 .0951 .4656 .292 Uiso calc PR .50 . . 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 P1 .0466(9) .0498(10) .0336(8) .0002(7) .0089(7) .0020(7) P2 .0415(9) .0678(11) .0337(8) .0019(8) .0019(7) -.0050(8) Sb1 .0406(2) .0447(2) .0333(2) -.00056(18) -.00072(16) -.00502(17) Sb2 .0403(2) .0517(3) .0345(2) -.00163(18) .00603(16) -.00355(18) Fe1 .0445(7) .0510(8) .0334(6) -.0060(6) .0065(5) .0054(5) Fe2 .0390(6) .0578(8) .0331(6) .0086(6) .0053(5) .0009(6) Cl1 .0723(11) .0626(11) .0626(11) -.0154(9) .0058(9) -.0009(9) Cl2 .0468(9) .0665(11) .0779(12) .0106(8) -.0023(8) -.0146(9) Cl3 .0755(11) .0753(12) .0460(9) .0001(9) -.0168(8) -.0185(9) Cl4 .0442(9) .0954(13) .0572(10) .0025(9) .0083(7) .0109(10) Cl5 .0479(9) .0969(14) .0441(9) .0030(9) -.0002(7) -.0206(9) Cl6 .0838(13) .0635(12) .0807(13) -.0065(10) .0377(10) .0081(10) Cl7 .0671(11) .0705(12) .0675(11) .0190(9) .0095(9) -.0139(9) Cl8 .0422(8) .0681(11) .0512(9) -.0063(7) .0051(7) -.0026(8) O1 .158(18) .62(6) .22(3) .02(3) -.01(2) -.28(3) C1 .043(3) .051(4) .036(3) -.006(3) .012(3) .004(3) C2 .055(4) .047(4) .051(4) -.001(3) .013(3) .001(3) C3 .047(4) .064(5) .059(4) .005(3) .009(3) .021(4) C4 .044(4) .082(5) .046(4) -.015(3) -.003(3) .014(4) C5 .048(4) .053(4) .041(3) -.013(3) .005(3) .003(3) C6 .051(4) .062(4) .029(3) -.001(3) .011(3) .005(3) C7 .060(5) .224(11) .054(5) .007(6) .013(4) .043(6) C8 .092(7) .245(12) .046(5) -.031(8) .031(5) .039(6) C9 .086(6) .135(8) .064(5) -.006(6) .043(5) .004(5) C10 .063(5) .169(10) .107(7) .035(6) .030(5) .039(7) C11 .056(5) .177(9) .067(5) .027(5) .026(4) .045(5) C12 .045(3) .054(4) .034(3) -.001(3) .003(3) .011(3) C13 .072(5) .065(5) .063(4) .008(4) -.005(4) -.008(4) C14 .092(6) .087(6) .076(5) -.016(5) -.025(5) -.015(5) C15 .072(6) .120(8) .090(6) -.023(6) -.028(5) .018(6) C16 .060(5) .086(6) .129(8) .000(5) -.016(5) .018(6) C17 .058(4) .057(4) .088(5) .001(4) .000(4) .004(4) C18 .043(3) .055(4) .034(3) .007(3) .003(3) -.001(3) C19 .043(3) .059(4) .041(3) .015(3) .003(3) -.002(3) C20 .059(4) .056(4) .042(3) .011(3) .011(3) .009(3) C21 .055(4) .060(4) .063(4) .001(3) .024(3) -.008(3) C22 .042(3) .067(4) .050(4) .006(3) -.001(3) -.002(3) C23 .050(4) .078(5) .037(3) .006(3) -.003(3) -.010(3) C24 .080(6) .100(6) .073(5) -.028(5) .025(4) -.018(5) C25 .107(7) .123(8) .096(7) -.056(6) .025(5) -.044(6) C26 .108(7) .090(6) .081(6) -.004(5) -.003(5) -.042(5) C27 .063(5) .140(8) .070(5) -.010(5) .003(4) -.048(5) C28 .052(4) .117(6) .054(4) -.009(4) .005(3) -.033(4) C29 .048(4) .070(4) .035(3) .000(3) .006(3) .002(3) C30 .061(4) .073(5) .058(4) .000(4) .003(3) .000(4) C31 .093(6) .085(6) .081(6) -.007(5) .015(5) .007(5) C32 .125(8) .087(7) .090(7) .020(6) .010(6) .021(5) C33 .084(6) .119(8) .090(6) .033(6) -.009(5) .030(6) C34 .054(4) .110(7) .068(5) .006(4) -.006(4) .024(5) C35 .17(4) .085(18) .31(7) -.06(2) -.05(4) .06(3) C36 .11(2) .19(4) .28(5) .015(19) -.04(3) .12(4) 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 P1 C1 . 1.764(6) yes P1 C6 . 1.792(6) yes P1 C12 . 1.793(6) yes P2 C18 . 1.776(6) yes P2 C29 . 1.782(6) yes P2 C23 . 1.800(6) yes Sb1 Cl3 . 2.402(2) yes Sb1 Cl2 . 2.431(2) yes Sb1 Cl1 . 2.547(2) yes Sb1 Cl4 . 2.743(2) yes Sb1 Cl8 3_566 3.012(2) yes Sb1 Cl8 1 3.227(2) yes Sb2 Cl5 . 2.397(2) yes Sb2 Cl7 . 2.442(2) yes Sb2 Cl6 . 2.462(2) yes Sb2 Cl8 . 2.869(2) yes Sb2 Cl4 3_566 2.949(2) yes Sb2 Cl1 . 3.329(2) yes Fe1 C1 . 2.032(5) ? Fe1 C5 . 2.062(5) ? Fe1 C2 . 2.063(6) ? Fe1 C3 . 2.072(6) ? Fe1 C4 . 2.082(6) ? Fe2 C18 . 2.030(5) ? Fe2 C19 . 2.047(6) ? Fe2 C22 . 2.059(6) ? Fe2 C21 . 2.066(6) ? Fe2 C20 . 2.069(6) ? O1 C35 . 1.33(4) ? O1 H1A . .8200 ? C1 C2 . 1.433(8) ? C1 C5 . 1.445(7) ? C2 C3 . 1.431(8) ? C2 H2A . .9800 ? C3 C4 . 1.415(8) ? C3 H3A . .9800 ? C4 C5 . 1.410(8) ? C4 H4A . .9800 ? C5 H5A . .9800 ? C6 C7 . 1.345(9) ? C6 C11 . 1.358(8) ? C7 C8 . 1.402(10) ? C7 H7A . .9300 ? C8 C9 . 1.334(11) ? C8 H8A . .9300 ? C9 C10 . 1.321(11) ? C9 H9A . .9300 ? C10 C11 . 1.386(10) ? C10 H10A . .9300 ? C11 H11A . .9300 ? C12 C13 . 1.366(8) ? C12 C17 . 1.404(8) ? C13 C14 . 1.372(9) ? C13 H13A . .9300 ? C14 C15 . 1.344(11) ? C14 H14A . .9300 ? C15 C16 . 1.374(11) ? C15 H15A . .9300 ? C16 C17 . 1.370(9) ? C16 H16A . .9300 ? C17 H17A . .9300 ? C18 C22 . 1.428(8) ? C18 C19 . 1.432(7) ? C19 C20 . 1.397(8) ? C19 H19A . .9800 ? C20 C21 . 1.414(8) ? C20 H20A . .9800 ? C21 C22 . 1.417(8) ? C21 H21A . .9800 ? C22 H22A . .9800 ? C23 C28 . 1.384(8) ? C23 C24 . 1.398(9) ? C24 C25 . 1.389(10) ? C24 H24A . .9300 ? C25 C26 . 1.369(11) ? C25 H25A . .9300 ? C26 C27 . 1.355(10) ? C26 H26A . .9300 ? C27 C28 . 1.361(9) ? C27 H27A . .9300 ? C28 H28A . .9300 ? C29 C34 . 1.384(8) ? C29 C30 . 1.390(8) ? C30 C31 . 1.370(9) ? C30 H30A . .9300 ? C31 C32 . 1.359(11) ? C31 H31A . .9300 ? C32 C33 . 1.373(11) ? C32 H32A . .9300 ? C33 C34 . 1.395(10) ? C33 H33A . .9300 ? C34 H34A . .9300 ? C35 C36 . 1.29(5) ? C35 H35A . .9700 ? C35 H35B . .9700 ? C36 H36A . .9600 ? C36 H36B . .9600 ? C36 H36C . .9600 ?