#------------------------------------------------------------------------------ #$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006549.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_2006549 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 1414 _journal_page_last 1416 _publ_section_title ; trans-Dichlorobis(ferrocenyldiphenylphosphine-P)platinum(II)-Benzene (1/2) ; loop_ _publ_author_name 'Otto, Stefanus' 'Roodt, Andreas' _chemical_formula_sum 'C56 H50 Cl2 Fe2 P2 Pt' _chemical_formula_structural '[Pt(Cl)~2~(PPh~2~Fc)~2~].2C~6~H~6~' _chemical_formula_iupac '[Pt Cl2 (C22 H19 Fe P)2] , 2C6 H6' _chemical_formula_weight 1162.59 _symmetry_cell_setting 'Triclinic' _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.5110(10) _cell_length_b 12.754(2) _cell_length_c 10.3630(10) _cell_angle_alpha 97.420(10) _cell_angle_beta 87.450(10) _cell_angle_gamma 106.810(10) _cell_volume 1193.2(3) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.618 _exptl_crystal_density_meas 1.623 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .043 _refine_ls_wR_factor_obs .109 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Pt .5000 .5000 .5000 .0316(2) Uani d S 1 . Pt Fe .83302(14) .36825(10) .28101(13) .0420(3) Uani d . 1 . Fe Cl .4461(2) .5743(2) .3241(2) .0459(5) Uani d . 1 . Cl P .4670(2) .32784(15) .3812(2) .0341(5) Uani d . 1 . P C11 .3810(9) .3026(6) .2216(8) .040(2) Uani d . 1 . C C12 .4553(11) .3613(7) .1219(8) .053(2) Uani d . 1 . C H12 .5453 .4140 .1385 .084 Uiso calc R 1 . H C13 .3957(14) .3413(10) -.0011(9) .070(3) Uani d . 1 . C H13 .4459 .3803 -.0671 .084 Uiso calc R 1 . H C14 .2641(15) .2651(11) -.0256(11) .082(4) Uani d . 1 . C H14 .2254 .2513 -.1090 .084 Uiso calc R 1 . H C15 .1874(12) .2081(10) .0707(11) .073(3) Uani d . 1 . C H15 .0968 .1566 .0528 .084 Uiso calc R 1 . H C16 .2450(10) .2273(8) .1946(9) .056(2) Uani d . 1 . C H16 .1920 .1894 .2603 .084 Uiso calc R 1 . H C21 .3489(8) .2190(6) .4697(8) .039(2) Uani d . 1 . C C22 .3748(10) .1179(7) .4647(10) .055(2) Uani d . 1 . C H22 .4558 .1047 .4192 .084 Uiso calc R 1 . H C23 .2801(13) .0361(8) .5274(12) .075(3) Uani d . 1 . C H23 .2958 -.0330 .5227 .084 Uiso calc R 1 . H C24 .1633(13) .0566(9) .5965(11) .073(3) Uani d . 1 . C H24 .1022 .0019 .6413 .084 Uiso calc R 1 . H C25 .1344(11) .1557(9) .6012(10) .066(3) Uani d . 1 . C H25 .0531 .1683 .6466 .084 Uiso calc R 1 . H C26 .2299(9) .2383(7) .5360(8) .049(2) Uani d . 1 . C H26 .2121 .3064 .5380 .084 Uiso calc R 1 . H C31 .6317(8) .2864(6) .3483(8) .038(2) Uani d . 1 . C C32 .7430(9) .2958(6) .4402(8) .043(2) Uani d . 1 . C H32 .7470 .3307 .5251 .084 Uiso calc R 1 . H C33 .8453(10) .2441(7) .3822(10) .053(2) Uani d . 1 . C H33 .9280 .2383 .4221 .084 Uiso calc R 1 . H C34 .8020(10) .2027(7) .2540(10) .057(2) Uani d . 1 . C H34 .8522 .1661 .1936 .084 Uiso calc R 1 . H C35 .6690(10) .2259(6) .2315(8) .048(2) Uani d . 1 . C H35 .6154 .2056 .1549 .084 Uiso calc R 1 . H C41 .8334(11) .5219(7) .2455(10) .057(2) Uani d . 1 . C H41 .7547 .5516 .2584 .084 Uiso calc R 1 . H C42 .8651(13) .4621(8) .1306(10) .066(3) Uani d . 1 . C H42 .8113 .4451 .0540 .084 Uiso calc R 1 . H C43 .9920(13) .4325(9) .1514(12) .075(3) Uani d . 1 . C H43 1.0375 .3923 .0908 .084 Uiso calc R 1 . H C44 1.0391(11) .4736(8) .2790(13) .073(3) Uani d . 1 . C H44 1.1211 .4654 .3175 .084 Uiso calc R 1 . H C45 .9411(10) .5295(7) .3389(11) .058(2) Uani d . 1 . C H45 .9462 .5647 .4236 .084 Uiso calc R 1 . H C1 .1617(14) .7952(13) .1428(13) .093(4) Uani d . 1 . C H1 .0663 .7502 .1275 .084 Uiso calc R 1 . H C2 .2592(18) .7568(11) .1934(14) .097(4) Uani d . 1 . C H2 .2311 .6860 .2179 .084 Uiso calc R 1 . H C3 .4030(16) .8216(10) .2098(14) .095(4) Uani d . 1 . C H3 .4714 .7942 .2452 .084 Uiso calc R 1 . H C4 .4438(15) .9231(11) .1753(16) .100(4) Uani d . 1 . C H4 .5410 .9660 .1843 .084 Uiso calc R 1 . H C5 .3410(18) .9641(10) .1259(14) .098(4) Uani d . 1 . C H5 .3687 1.0350 .1017 .084 Uiso calc R 1 . H C6 .2019(19) .9022(14) .1130(14) .108(5) Uani d . 1 . C H6 .1317 .9313 .0837 .084 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 Pt .0343(3) .0232(3) .0338(3) .0015(2) -.0070(2) .0046(2) Fe .0393(8) .0301(7) .0526(8) .0029(6) .0052(6) .0086(6) Cl .0597(13) .0383(11) .0399(11) .0113(9) -.0109(9) .0079(8) P .0374(11) .0251(10) .0357(11) .0020(8) -.0072(9) .0027(8) C11 .051(5) .027(4) .040(4) .011(4) -.009(4) -.004(3) C12 .062(6) .051(5) .044(5) .009(5) -.010(4) .005(4) C13 .092(8) .086(8) .040(5) .037(7) .002(5) .014(5) C14 .097(9) .100(9) .056(7) .043(8) -.034(7) -.013(6) C15 .056(6) .087(8) .067(7) .010(6) -.032(5) -.007(6) C16 .044(5) .061(6) .056(6) .002(4) -.015(4) .004(5) C21 .037(4) .025(4) .046(5) -.005(3) -.006(4) .002(3) C22 .046(5) .037(5) .076(6) -.002(4) -.008(5) .014(4) C23 .074(7) .045(6) .105(9) .003(5) .002(7) .031(6) C24 .079(8) .051(6) .076(7) -.014(6) -.013(6) .026(5) C25 .051(6) .068(7) .061(6) -.010(5) .005(5) .005(5) C26 .043(5) .040(5) .056(5) .001(4) -.002(4) .002(4) C31 .037(4) .026(4) .045(4) -.002(3) -.004(4) .007(3) C32 .040(5) .031(4) .055(5) .002(4) -.002(4) .014(4) C33 .045(5) .045(5) .069(6) .011(4) .001(5) .013(4) C34 .050(6) .039(5) .082(7) .016(4) .016(5) .005(5) C35 .052(5) .031(4) .053(5) .001(4) -.007(4) -.008(4) C41 .055(6) .038(5) .073(7) .005(4) .000(5) .013(5) C42 .086(8) .049(6) .063(6) .014(5) .017(6) .025(5) C43 .069(7) .059(6) .091(9) .010(6) .049(7) .028(6) C44 .041(6) .055(6) .119(10) .000(5) .008(6) .027(6) C45 .054(6) .033(5) .081(7) .004(4) .001(5) .007(4) C1 .062(8) .111(11) .089(9) .004(8) -.014(7) -.005(8) C2 .129(13) .060(8) .100(10) .015(8) -.014(9) .024(7) C3 .098(10) .068(8) .124(11) .025(8) -.025(8) .018(8) C4 .071(8) .071(9) .150(13) .012(7) -.014(8) .000(8) C5 .128(13) .049(7) .121(11) .029(8) -.017(10) .011(7) C6 .116(12) .119(13) .101(10) .057(11) -.051(9) -.008(9) 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 Cl . 2.301(2) Yes Pt Cl 2_666 2.301(2) ? Pt P 2_666 2.318(2) ? Pt P . 2.318(2) Yes Fe C34 . 2.029(9) ? Fe C32 . 2.029(8) ? Fe C44 . 2.032(10) ? Fe C43 . 2.037(9) ? Fe C31 . 2.038(8) ? Fe C41 . 2.039(9) ? Fe C45 . 2.040(9) ? Fe C33 . 2.041(9) ? Fe C35 . 2.045(8) ? Fe C42 . 2.046(9) ? P C31 . 1.798(8) Yes P C11 . 1.828(8) Yes P C21 . 1.835(8) Yes C11 C16 . 1.385(12) ? C11 C12 . 1.398(12) ? C12 C13 . 1.381(13) ? C13 C14 . 1.36(2) ? C14 C15 . 1.37(2) ? C15 C16 . 1.383(13) ? C21 C26 . 1.365(12) ? C21 C22 . 1.375(12) ? C22 C23 . 1.379(13) ? C23 C24 . 1.37(2) ? C24 C25 . 1.36(2) ? C25 C26 . 1.402(13) ? C31 C32 . 1.424(11) ? C31 C35 . 1.437(11) ? C32 C33 . 1.400(12) ? C33 C34 . 1.398(14) ? C34 C35 . 1.415(13) ? C41 C42 . 1.399(14) ? C41 C45 . 1.415(14) ? C42 C43 . 1.40(2) ? C43 C44 . 1.40(2) ? C44 C45 . 1.408(14) ? C1 C2 . 1.32(2) ? C1 C6 . 1.38(2) ? C2 C3 . 1.38(2) ? C3 C4 . 1.33(2) ? C4 C5 . 1.38(2) ? C5 C6 . 1.33(2) ?