#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/04/2200421.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_2200421 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m318 _journal_page_last m319 _publ_section_title ; fac-(2,2'-Bipyridine)(1,1'-dichloroferrocen-2-yl)trimethylplatinum(IV)] ; _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 'Blake, Alexander J.' 'Osborne, Anthony G.' 'Hollands, Ronald E.' _chemical_formula_moiety 'C23 H24 Cl2 Fe N2 Pt' _chemical_formula_sum 'C23 H24 Cl2 Fe N2 Pt' _chemical_formula_iupac '[Pt (C H3)3 (C10 H7 Cl2 Fe) (C10 H8 N2)]' _chemical_formula_weight 650.28 _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 20.137(4) _cell_length_b 10.572(5) _cell_length_c 21.810(6) _cell_angle_alpha 90.00 _cell_angle_beta 103.710(10) _cell_angle_gamma 90.00 _cell_volume 4511(3) _cell_formula_units_Z 8 _cell_measurement_temperature 295(2) _exptl_crystal_density_diffrn 1.915 _diffrn_ambient_temperature 295(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 Pt .68055(2) .29385(4) .007239(18) .06363(16) Uani d U 1 . . Pt C1M .7152(6) .3079(11) -.0757(6) .076(3) Uani d U 1 . . C H1M .6929 .3776 -.1004 .114 Uiso calc R 1 . . H H2M .7049 .2310 -.0994 .114 Uiso calc R 1 . . H H3M .7637 .3214 -.0651 .114 Uiso calc R 1 . . H C2M .7829(6) .3034(16) .0553(7) .105(4) Uani d U 1 . . C H4M .8062 .3637 .0349 .157 Uiso calc R 1 . . H H5M .8037 .2217 .0550 .157 Uiso calc R 1 . . H H6M .7861 .3293 .0981 .157 Uiso calc R 1 . . H C3M .6970(7) .1010(11) .0023(7) .094(4) Uani d U 1 . . C H7M .6678 .0677 -.0356 .140 Uiso calc R 1 . . H H8M .6870 .0601 .0383 .140 Uiso calc R 1 . . H H9M .7439 .0860 .0018 .140 Uiso calc R 1 . . H N1 .6590(4) .4910(8) .0061(4) .0655(18) Uani d U 1 . . N N2 .5776(4) .3049(9) -.0520(4) .071(2) Uani d U 1 . . N C11 .6995(7) .5852(12) .0345(6) .081(3) Uani d U 1 . . C H11 .7447 .5642 .0529 .097 Uiso calc R 1 . . H C12 .6821(9) .7032(13) .0391(6) .099(4) Uani d U 1 . . C H12 .7123 .7582 .0651 .119 Uiso calc R 1 . . H C13 .6215(10) .7457(14) .0067(9) .113(5) Uani d U 1 . . C H13 .6099 .8309 .0061 .136 Uiso calc R 1 . . H C14 .5750(7) .6513(13) -.0274(8) .104(4) Uani d U 1 . . C H14 .5314 .6744 -.0499 .125 Uiso calc R 1 . . H C15 .5956(5) .5283(10) -.0263(5) .070(2) Uani d U 1 . . C C16 .5508(5) .4217(10) -.0593(5) .070(2) Uani d U 1 . . C C17 .4874(5) .4451(13) -.1019(5) .077(3) Uani d U 1 . . C H17 .4709 .5274 -.1081 .092 Uiso calc R 1 . . H C18 .4521(6) .3523(14) -.1325(6) .088(3) Uani d U 1 . . C H18 .4098 .3672 -.1599 .106 Uiso calc R 1 . . H C19 .4795(6) .2265(14) -.1233(5) .086(3) Uani d U 1 . . C H19 .4562 .1574 -.1445 .104 Uiso calc R 1 . . H C20 .5417(6) .2136(11) -.0817(5) .074(3) Uani d U 1 . . C H20 .5593 .1322 -.0743 .089 Uiso calc R 1 . . H Fe .67931(9) .18472(18) .17953(8) .0844(5) Uani d U 1 B . Fe C1 .5951(5) .2037(10) .1086(5) .076(2) Uani d DU 1 . . C C2 .6477(5) .2792(9) .0937(5) .0664(19) Uani d DU 1 . . C C3 .6676(5) .3672(11) .1456(4) .072(2) Uani d DU 1 . . C H3 .7012 .4290 .1493 .087 Uiso calc R 1 . . H C4 .6275(6) .3440(12) .1905(6) .090(3) Uani d DU 1 . . C H4 .6304 .3879 .2280 .109 Uiso calc R 1 . . H C5 .5817(6) .2410(13) .1674(5) .085(3) Uani d DU 1 . . C H5 .5497 .2058 .1870 .102 Uiso calc R 1 . . H Cl1 .54818(17) .0851(3) .06319(16) .0922(9) Uani d U 1 . . Cl C6 .7074(7) .0017(12) .1862(6) .127(5) Uiso d GDU 1 . . C C7 .7624(7) .0735(13) .1740(6) .135(6) Uiso d GDU 1 . . C C8 .7813(6) .1654(12) .2225(7) .130(6) Uiso d GDU 1 B . C C9 .7379(8) .1505(13) .2647(6) .132(6) Uiso d GDU 1 . . C C10 .6922(6) .0493(14) .2423(7) .141(6) Uiso d GDU 1 B . C H6 .6816 -.0756 .1579 .169 Uiso calc G 1 A 2 H H7 .7858 .0604 .1348 .169 Uiso d G 1 . . H H8 .8215 .2346 .2266 .169 Uiso d G 1 . . H H9 .7393 .2063 .3065 .169 Uiso d PG .602(14) . . H H10 .6528 .0146 .2640 .169 Uiso d PG .398(14) . . H Cl2A .7013(8) .1820(16) .3307(8) .163(7) Uiso d PU .398(14) B 1 Cl Cl2B .6461(5) .0158(10) .2913(5) .159(4) Uiso d PU .602(14) B 2 Cl Pt' .45932(2) .72749(6) .34009(2) .0880(2) Uani d U 1 . . Pt C1M' .5481(8) .760(2) .3123(8) .127(5) Uani d U 1 . . C H1M' .5819 .7937 .3470 .190 Uiso calc R 1 . . H H2M' .5396 .8191 .2780 .190 Uiso calc R 1 . . H H3M' .5644 .6817 .2988 .190 Uiso calc R 1 . . H C2M' .4135(7) .7133(17) .2456(6) .106(4) Uani d U 1 . . C H4M' .3776 .6515 .2395 .158 Uiso calc R 1 . . H H5M' .4468 .6879 .2230 .158 Uiso calc R 1 . . H H6M' .3947 .7938 .2302 .158 Uiso calc R 1 . . H C3M' .4371(8) .9110(15) .3314(6) .104(3) Uani d U 1 . . C H7M' .3958 .9269 .3448 .156 Uiso calc R 1 . . H H8M' .4309 .9358 .2881 .156 Uiso calc R 1 . . H H9M' .4738 .9589 .3572 .156 Uiso calc R 1 . . H N1' .4932(5) .5349(11) .3532(5) .087(2) Uani d U 1 . . N N2' .5192(5) .7267(10) .4384(5) .084(2) Uani d U 1 . . N C11' .4802(7) .4382(19) .3114(7) .117(5) Uani d U 1 . . C H11' .4518 .4536 .2718 .140 Uiso calc R 1 . . H C12' .5070(8) .316(2) .3243(9) .134(6) Uani d U 1 . . C H12' .4966 .2503 .2954 .161 Uiso calc R 1 . . H C13' .5472(8) .3033(18) .3792(9) .124(5) Uani d U 1 . . C H13' .5664 .2235 .3884 .149 Uiso calc R 1 . . H C14' .5650(7) .3893(15) .4248(7) .097(3) Uani d U 1 . . C H14' .5943 .3707 .4636 .116 Uiso calc R 1 . . H C15' .5366(5) .5094(13) .4103(5) .076(2) Uani d U 1 . . C C16' .5501(5) .6143(12) .4535(5) .076(2) Uani d U 1 . . C C17' .5875(6) .6012(13) .5173(6) .086(3) Uani d U 1 . . C H17' .6038 .5218 .5320 .103 Uiso calc R 1 . . H C18' .5997(6) .6998(13) .5566(6) .091(4) Uani d U 1 . . C H18' .6255 .6896 .5977 .110 Uiso calc R 1 . . H C19' .5740(6) .8156(14) .5359(6) .093(4) Uani d U 1 . . C H19' .5836 .8872 .5612 .112 Uiso calc R 1 . . H C20' .5315(6) .8211(13) .4730(6) .089(3) Uani d U 1 . . C H20' .5124 .8983 .4577 .106 Uiso calc R 1 . . H Fe' .26270(9) .71797(17) .33344(9) .0835(5) Uani d U 1 D . Fe C1' .3353(5) .7243(11) .4155(5) .082(3) Uani d DU 1 . . C C2' .3684(5) .6817(11) .3673(4) .072(2) Uani d DU 1 . . C C3' .3281(5) .5658(11) .3449(5) .071(2) Uani d DU 1 . . C H3' .3352 .5124 .3132 .085 Uiso calc R 1 . . H C4' .2781(6) .5495(11) .3784(5) .079(3) Uani d DU 1 . . C H4' .2465 .4838 .3725 .094 Uiso calc R 1 . . H C5' .2827(6) .6455(12) .4215(5) .084(3) Uani d DU 1 . . C H5' .2550 .6556 .4498 .101 Uiso calc R 1 . . H Cl1' .35999(19) .8612(3) .46205(17) .1004(10) Uani d U 1 . . Cl C6' .2352(7) .8947(10) .3011(6) .118(5) Uiso d GDU 1 . . C C7' .2382(6) .8093(12) .2516(6) .132(6) Uiso d GDU 1 . . C C8' .1894(7) .7121(10) .2513(6) .110(5) Uiso d GDU 1 D . C C9' .1563(7) .7375(14) .3007(7) .145(7) Uiso d GDU 1 . . C C10' .1846(8) .8503(14) .3314(6) .157(7) Uiso d GDU 1 D . C H6' .2660 .9786 .3135 .188 Uiso calc G 1 C 2 H H7' .2717 .8169 .2197 .188 Uiso d G 1 . . H H8' .1793 .6329 .2192 .188 Uiso d G 1 . . H H9' .1165 .6809 .3127 .188 Uiso d PG .335(14) . . H H10' .1701 .8946 .3710 .188 Uiso d PG .665(14) . . H Cl4A .0970(4) .6382(9) .3249(4) .145(4) Uiso d PU .665(14) D 1 Cl Cl4B .1075(8) .7991(17) .3418(8) .146(7) Uiso d PU .335(14) D 2 Cl 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 Pt .0565(2) .0696(3) .0586(2) .00896(18) .00129(17) .00170(18) C1M .074(6) .080(6) .080(6) .003(5) .030(5) -.001(5) C2M .045(5) .156(11) .099(8) .019(6) -.010(5) .018(8) C3M .103(8) .064(5) .121(10) .035(5) .039(7) .023(5) N1 .069(4) .064(4) .061(5) .015(3) .011(4) .008(3) N2 .048(4) .080(4) .073(5) .010(3) -.007(3) .012(4) C11 .083(7) .079(5) .076(7) .002(5) .007(6) -.005(6) C12 .152(11) .084(6) .059(7) .004(7) .018(7) -.012(6) C13 .142(11) .071(6) .136(13) .032(6) .053(9) -.008(7) C14 .092(8) .082(6) .140(12) .028(6) .028(7) .029(7) C15 .050(5) .071(4) .090(7) .011(4) .020(4) .027(5) C16 .053(5) .077(5) .074(6) .021(4) .006(4) .020(5) C17 .060(5) .105(7) .062(6) .023(5) .007(4) .018(5) C18 .053(6) .121(8) .082(7) .000(5) -.001(5) .041(7) C19 .078(7) .111(7) .059(6) -.011(6) -.006(5) .005(6) C20 .067(6) .086(6) .059(6) -.006(5) -.007(4) .009(5) Fe .0804(11) .0912(11) .0725(10) .0238(9) .0001(8) .0180(9) C1 .065(5) .085(6) .075(5) .011(4) .010(4) .015(4) C2 .067(5) .065(5) .065(4) .014(4) .011(4) .009(3) C3 .067(5) .090(5) .053(5) .023(4) .001(4) .010(4) C4 .112(9) .089(7) .074(6) .019(5) .030(6) .006(5) C5 .065(5) .131(9) .052(5) .010(5) .000(4) .020(5) Cl1 .095(2) .0784(18) .098(2) -.0099(15) .0115(17) .0028(16) Pt' .0651(3) .1270(5) .0626(3) -.0068(3) -.0037(2) .0177(3) C1M' .091(7) .179(13) .110(9) -.029(8) .024(7) .024(11) C2M' .086(7) .178(13) .053(5) .033(8) .015(5) .012(6) C3M' .126(10) .124(6) .062(6) -.017(6) .022(7) .039(6) N1' .060(5) .122(5) .072(5) .002(5) .002(4) -.008(4) N2' .068(5) .095(5) .075(5) -.019(5) -.010(4) .008(4) C11' .083(8) .177(10) .081(8) .034(9) -.001(6) -.039(8) C12' .092(10) .176(11) .118(10) .048(10) -.007(8) -.074(11) C13' .090(10) .134(10) .132(12) .022(9) -.009(8) -.032(8) C14' .088(8) .114(7) .080(7) .006(7) .005(6) -.003(6) C15' .033(4) .114(6) .072(6) .001(5) -.004(4) .001(5) C16' .064(6) .088(5) .069(5) -.018(5) .002(5) .018(4) C17' .069(7) .099(7) .074(6) -.014(6) -.013(5) .004(5) C18' .056(6) .101(7) .092(7) -.007(6) -.029(6) .005(6) C19' .074(7) .103(7) .083(7) -.008(6) -.018(6) -.015(6) C20' .077(7) .092(7) .082(7) -.007(6) -.011(6) .012(5) Fe' .0687(9) .0794(10) .0883(11) .0097(8) -.0097(8) .0059(9) C1' .054(5) .098(7) .084(6) .007(4) -.004(3) -.023(6) C2' .061(4) .097(6) .049(5) .000(4) -.002(3) .001(4) C3' .057(5) .090(6) .058(5) .009(4) .001(4) -.005(4) C4' .096(7) .083(5) .057(6) -.013(5) .017(5) .008(4) C5' .080(7) .097(7) .074(5) .005(5) .016(5) -.001(4) Cl1' .103(2) .088(2) .099(2) .0040(18) -.0003(18) -.0217(18) 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 Pt C1M . 2.092(11) ? Pt C2M . 2.082(11) ? Pt C3M . 2.072(11) ? Pt N1 . 2.128(8) ? Pt N2 . 2.170(8) ? Pt C2 . 2.146(11) ? C1M H1M . .96 ? C1M H2M . .96 ? C1M H3M . .96 ? C2M H4M . .96 ? C2M H5M . .96 ? C2M H6M . .96 ? C3M H7M . .96 ? C3M H8M . .96 ? C3M H9M . .96 ? N1 C11 . 1.343(15) ? N1 C15 . 1.363(12) ? N2 C20 . 1.286(14) ? N2 C16 . 1.342(13) ? C11 C12 . 1.306(18) ? C11 H11 . .93 ? C12 C13 . 1.33(2) ? C12 H12 . .93 ? C13 C14 . 1.45(2) ? C13 H13 . .93 ? C14 C15 . 1.363(17) ? C14 H14 . .93 ? C15 C16 . 1.515(16) ? C16 C17 . 1.411(14) ? C17 C18 . 1.300(18) ? C17 H17 . .93 ? C18 C19 . 1.44(2) ? C18 H18 . .93 ? C19 C20 . 1.368(15) ? C19 H19 . .93 ? C20 H20 . .93 ? Fe C1 . 2.017(10) ? Fe C2 . 2.085(9) ? Fe C3 . 2.059(11) ? Fe C4 . 2.025(11) ? Fe C5 . 2.011(11) ? Fe C6 . 2.011(14) ? Fe C7 . 2.072(13) ? Fe C8 . 2.055(13) ? Fe C9 . 1.983(14) ? Fe C10 . 1.955(14) ? C1 C2 . 1.424(16) ? C1 C5 . 1.429(17) ? C1 Cl1 . 1.732(13) ? C2 C3 . 1.448(15) ? C3 C4 . 1.430(16) ? C3 H3 . .93 ? C4 C5 . 1.438(19) ? C4 H4 . .93 ? C5 H5 . .93 ? C6 C7 . 1.42 ? C6 C10 . 1.42 ? C7 C8 . 1.42 ? C7 H7 . 1.08 ? C8 C9 . 1.42 ? C8 H8 . 1.08 ? C9 C10 . 1.42 ? C9 Cl2A . 1.798(19) ? C9 H9 . 1.08 ? C10 Cl2B . 1.614(14) ? C10 H10 . 1.08 ? Pt' C1M' . 2.049(15) ? Pt' C2M' . 2.054(12) ? Pt' C3M' . 1.990(16) ? Pt' N1' . 2.145(12) ? Pt' N2' . 2.196(10) ? Pt' C2' . 2.110(11) ? C1M' H1M' . .96 ? C1M' H2M' . .96 ? C1M' H3M' . .96 ? C2M' H4M' . .96 ? C2M' H5M' . .96 ? C2M' H6M' . .96 ? C3M' H7M' . .96 ? C3M' H8M' . .96 ? C3M' H9M' . .96 ? N1' C11' . 1.354(18) ? N1' C15' . 1.367(13) ? N2' C20' . 1.241(17) ? N2' C16' . 1.345(16) ? C11' C12' . 1.40(3) ? C11' H11' . .93 ? C12' C13' . 1.28(2) ? C12' H12' . .93 ? C13' C14' . 1.33(2) ? C13' H13' . .93 ? C14' C15' . 1.398(19) ? C14' H14' . .93 ? C15' C16' . 1.439(17) ? C16' C17' . 1.423(15) ? C17' C18' . 1.334(18) ? C17' H17' . .93 ? C18' C19' . 1.363(18) ? C18' H18' . .93 ? C19' C20' . 1.436(16) ? C19' H19' . .93 ? C20' H20' . .93 ? Fe' C1' . 2.026(10) ? Fe' C2' . 2.117(10) ? Fe' C3' . 2.056(10) ? Fe' C4' . 2.021(10) ? Fe' C5' . 2.018(11) ? Fe' C6' . 2.027(13) ? Fe' C7' . 1.986(13) ? Fe' C8' . 2.034(13) ? Fe' C9' . 2.102(14) ? Fe' C10' . 2.098(14) ? C1' C5' . 1.378(17) ? C1' C2' . 1.444(16) ? C1' Cl1' . 1.770(12) ? C2' C3' . 1.487(16) ? C3' C4' . 1.387(15) ? C3' H3' . .93 ? C4' C5' . 1.372(17) ? C4' H4' . .93 ? C5' H5' . .93 ? C6' C7' . 1.42 ? C6' C10' . 1.42 ? C7' C8' . 1.42 ? C7' H7' . 1.08 ? C8' C9' . 1.42 ? C8' H8' . 1.08 ? C9' C10' . 1.42 ? C9' Cl4A . 1.762(13) ? C9' H9' . 1.08 ? C10' Cl4B . 1.71(2) ? C10' H10' . 1.08 ? _cod_database_code 2200421