#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200596.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_2200596 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m541 _journal_page_last m542 _publ_section_title ; The binuclear \m-phenylvinylidene complex (\h^5^-C~5~H~5~)(CO)(\m-CO)MnPt(\m-C\\db CHPh)(\h^2^-Ph~2~PCH~2~PPh~2~).Et~2~O ; loop_ _publ_author_name 'Dolgushin, Fedor M.' 'Deykhina, Nina A.' 'Pogrebnyakov, Dmitry A.' 'Antonova, Alla B.' _chemical_formula_moiety 'C40 H33 Mn O2 P2 Pt, C4 H10 O' _chemical_formula_sum 'C44 H43 Mn O3 P2 Pt' _chemical_formula_iupac '[Mn Pt (C5 H5) (C8 H6) (C25 H22 P2) (C O)2], C4 H10 O' _chemical_formula_weight 931.75 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P b c a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 18.3417(18) _cell_length_b 18.3164(18) _cell_length_c 23.547(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 7910.7(14) _cell_formula_units_Z 8 _cell_measurement_temperature 110(2) _exptl_crystal_density_diffrn 1.565 _diffrn_ambient_temperature 110(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 Pt1 .044444(12) .367216(14) -.326505(10) .02265(9) Uani d . 1 . . Pt Mn1 -.01953(5) .38471(6) -.42442(4) .0274(2) Uani d . 1 . . Mn P1 .16410(9) .37428(10) -.29358(7) .0242(4) Uani d . 1 . . P P2 .04716(9) .31278(9) -.23948(7) .0233(4) Uani d . 1 . . P O3 .1075(2) .4804(3) -.4095(2) .0408(13) Uani d . 1 . . O O4 -.1138(3) .5129(3) -.4137(2) .0384(12) Uani d . 1 . . O C1 -.0544(3) .3415(4) -.3551(3) .0261(15) Uani d . 1 . . C C2 -.1100(3) .3015(3) -.3324(3) .0248(14) Uani d . 1 . . C H2A -.1034 .2841 -.2948 .030 Uiso calc R 1 . . H C3 .0602(4) .4371(4) -.4022(3) .0329(17) Uani d . 1 . . C C4 -.0762(4) .4626(4) -.4161(3) .0308(16) Uani d . 1 . . C C5 -.1790(3) .2829(4) -.3605(3) .0253(15) Uani d . 1 . . C C6 -.2163(3) .3290(4) -.3968(3) .0307(16) Uani d . 1 . . C H6A -.1977 .3768 -.4029 .037 Uiso calc R 1 . . H C7 -.2799(4) .3084(4) -.4246(3) .0382(18) Uani d . 1 . . C H7A -.3030 .3413 -.4501 .046 Uiso calc R 1 . . H C8 -.3098(4) .2393(4) -.4153(3) .0373(19) Uani d . 1 . . C H8A -.3536 .2248 -.4337 .045 Uiso calc R 1 . . H C9 -.2739(4) .1923(4) -.3784(3) .0355(17) Uani d . 1 . . C H9A -.2933 .1449 -.3719 .043 Uiso calc R 1 . . H C10 -.2107(3) .2130(4) -.3508(3) .0308(16) Uani d . 1 . . C H10A -.1881 .1802 -.3250 .037 Uiso calc R 1 . . H C11 -.0239(4) .3875(4) -.5146(3) .0408(19) Uani d . 1 . . C H11A -.0310 .4325 -.5380 .049 Uiso calc R 1 . . H C12 -.0801(4) .3434(5) -.4936(3) .047(2) Uani d . 1 . . C H12A -.1336 .3500 -.5003 .057 Uiso calc R 1 . . H C13 -.0467(4) .2844(4) -.4656(3) .0407(19) Uani d . 1 . . C H13A -.0729 .2425 -.4475 .049 Uiso calc R 1 . . H C14 .0297(4) .2925(4) -.4686(3) .042(2) Uani d . 1 . . C H14A .0673 .2582 -.4533 .050 Uiso calc R 1 . . H C15 .0425(4) .3591(4) -.4991(3) .0365(17) Uani d . 1 . . C H15A .0913 .3797 -.5092 .044 Uiso calc R 1 . . H C16 .1459(3) .3207(4) -.2284(3) .0302(16) Uani d . 1 . . C H16A .1708 .2727 -.2286 .036 Uiso calc R 1 . . H H16B .1583 .3478 -.1933 .036 Uiso calc R 1 . . H C17 .2152(3) .4545(4) -.2706(3) .0267(15) Uani d . 1 . . C C18 .2718(4) .4482(4) -.2319(3) .0342(17) Uani d . 1 . . C H18A .2810 .4025 -.2142 .041 Uiso calc R 1 . . H C19 .3151(4) .5077(4) -.2188(3) .0384(18) Uani d . 1 . . C H19A .3544 .5027 -.1928 .046 Uiso calc R 1 . . H C20 .3005(4) .5750(4) -.2441(3) .043(2) Uani d . 1 . . C H20A .3302 .6161 -.2358 .052 Uiso calc R 1 . . H C21 .2445(4) .5814(4) -.2801(4) .045(2) Uani d . 1 . . C H21A .2339 .6278 -.2962 .054 Uiso calc R 1 . . H C22 .2008(4) .5213(4) -.2948(3) .0401(19) Uani d . 1 . . C H22A .1620 .5267 -.3211 .048 Uiso calc R 1 . . H C23 .2321(3) .3227(3) -.3333(3) .0256(15) Uani d . 1 . . C C24 .2859(3) .2822(4) -.3060(3) .0324(17) Uani d . 1 . . C H24A .2862 .2785 -.2658 .039 Uiso calc R 1 . . H C25 .3386(4) .2477(4) -.3377(3) .0365(18) Uani d . 1 . . C H25A .3745 .2191 -.3190 .044 Uiso calc R 1 . . H C26 .3404(4) .2536(4) -.3953(4) .044(2) Uani d . 1 . . C H26A .3777 .2300 -.4164 .053 Uiso calc R 1 . . H C27 .2872(4) .2945(5) -.4230(3) .049(2) Uani d . 1 . . C H27A .2881 .2984 -.4632 .058 Uiso calc R 1 . . H C28 .2331(4) .3293(4) -.3923(3) .0370(18) Uani d . 1 . . C H28A .1970 .3574 -.4112 .044 Uiso calc R 1 . . H C29 .0043(3) .3587(3) -.1806(3) .0270(15) Uani d . 1 . . C C30 -.0548(3) .3999(3) -.1862(3) .0342(14) Uani d . 1 . . C H30A -.0725 .4031 -.2241 .041 Uiso calc R 1 . . H C31 -.0941(4) .4375(4) -.1487(4) .045(2) Uani d . 1 . . C H31A -.1369 .4638 -.1586 .054 Uiso calc R 1 . . H C32 -.0670(4) .4349(5) -.0937(3) .048(2) Uani d . 1 . . C H32A -.0911 .4604 -.0640 .057 Uiso calc R 1 . . H C33 -.0026(5) .3936(5) -.0821(3) .047(2) Uani d . 1 . . C H33A .0167 .3914 -.0446 .056 Uiso calc R 1 . . H C34 .0311(4) .3571(5) -.1259(3) .047(2) Uani d . 1 . . C H34A .0741 .3299 -.1183 .056 Uiso calc R 1 . . H C35 .0256(3) .2158(4) -.2325(3) .0289(16) Uani d . 1 . . C C36 .0183(4) .1813(4) -.1802(3) .0321(16) Uani d . 1 . . C H36A .0238 .2082 -.1460 .039 Uiso calc R 1 . . H C37 .0028(4) .1072(4) -.1783(4) .046(2) Uani d . 1 . . C H37A -.0017 .0835 -.1426 .055 Uiso calc R 1 . . H C38 -.0061(4) .0676(4) -.2273(4) .043(2) Uani d . 1 . . C H38A -.0169 .0170 -.2252 .052 Uiso calc R 1 . . H C39 .0006(4) .1006(4) -.2791(4) .048(2) Uani d . 1 . . C H39A -.0055 .0731 -.3129 .057 Uiso calc R 1 . . H C40 .0165(4) .1757(4) -.2819(3) .0322(16) Uani d . 1 . . C H40A .0210 .1990 -.3178 .039 Uiso calc R 1 . . H O1S -.3286(6) .4488(6) -.5138(5) .059(3) Uiso d PD .60 A 1 O C1S -.2886(14) .4251(18) -.5619(12) .096(12) Uiso d PD .60 A 1 C H1SA -.2425 .4009 -.5509 .115 Uiso calc PR .60 A 1 H H1SB -.2779 .4660 -.5881 .115 Uiso calc PR .60 A 1 H C2S -.3444(10) .3697(9) -.5883(7) .078(5) Uiso d PD .60 A 1 C H2SA -.3224 .3460 -.6215 .117 Uiso calc PR .60 A 1 H H2SB -.3886 .3958 -.6000 .117 Uiso calc PR .60 A 1 H H2SC -.3570 .3325 -.5600 .117 Uiso calc PR .60 A 1 H C3S -.2884(10) .5037(10) -.4830(8) .079(5) Uiso d PD .60 A 1 C H3SA -.2809 .5471 -.5074 .095 Uiso calc PR .60 A 1 H H3SB -.2400 .4844 -.4721 .095 Uiso calc PR .60 A 1 H C4S -.3317(16) .5252(18) -.4294(11) .145(12) Uiso d PD .60 A 1 C H4SA -.3038 .5610 -.4074 .218 Uiso calc PR .60 A 1 H H4SB -.3404 .4817 -.4061 .218 Uiso calc PR .60 A 1 H H4SC -.3785 .5466 -.4406 .218 Uiso calc PR .60 A 1 H O1S' -.3303(8) .4741(9) -.4902(7) .060(5) Uiso d PD .40 B 2 O C1S' -.2659(12) .4717(14) -.5268(10) .074(7) Uiso d PD .40 B 2 C H1SC -.2213 .4571 -.5060 .089 Uiso calc PR .40 B 2 H H1SD -.2575 .5183 -.5471 .089 Uiso calc PR .40 B 2 H C2S' -.295(2) .411(2) -.5662(17) .083(16) Uiso d PD .40 B 2 C H2SD -.2584 .3998 -.5954 .124 Uiso calc PR .40 B 2 H H2SE -.3401 .4270 -.5844 .124 Uiso calc PR .40 B 2 H H2SF -.3045 .3666 -.5438 .124 Uiso calc PR .40 B 2 H C3S' -.3145(13) .5298(13) -.4506(11) .054(6) Uiso d PD .40 B 2 C H3SC -.3067 .5764 -.4710 .065 Uiso calc PR .40 B 2 H H3SD -.2690 .5177 -.4301 .065 Uiso calc PR .40 B 2 H C4S' -.3766(18) .539(2) -.4082(14) .139(15) Uiso d PD .40 B 2 C H4SD -.3644 .5774 -.3811 .208 Uiso calc PR .40 B 2 H H4SE -.3839 .4927 -.3877 .208 Uiso calc PR .40 B 2 H H4SF -.4214 .5516 -.4285 .208 Uiso calc PR .40 B 2 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 Pt1 .01812(13) .02450(14) .02534(14) .00018(11) -.00125(10) .00279(12) Mn1 .0235(5) .0341(6) .0246(5) .0009(4) -.0011(4) .0022(5) P1 .0174(8) .0285(10) .0266(9) .0010(7) .0012(7) .0018(8) P2 .0188(8) .0232(9) .0278(9) .0009(7) -.0006(7) .0021(7) O3 .030(3) .043(3) .050(3) -.008(2) -.005(2) .018(3) O4 .034(3) .033(3) .049(3) .006(2) -.003(2) .002(3) C1 .025(4) .026(3) .027(4) -.001(3) .000(3) .001(3) C2 .027(3) .022(3) .026(3) .001(3) .000(3) .001(3) C3 .040(4) .027(4) .032(4) .006(3) .000(3) .005(3) C4 .024(4) .040(4) .028(4) -.007(3) -.004(3) .004(3) C5 .025(4) .028(4) .023(3) -.002(3) .005(3) -.003(3) C6 .026(4) .032(4) .034(4) -.003(3) .002(3) .003(3) C7 .029(4) .050(5) .036(4) .004(4) -.002(3) .012(4) C8 .023(4) .048(5) .041(4) -.007(3) -.006(3) -.013(4) C9 .035(4) .031(4) .040(4) -.004(3) .008(3) -.007(4) C10 .024(4) .033(4) .036(4) .000(3) .002(3) -.001(3) C11 .061(5) .043(5) .018(3) .013(4) .004(3) .002(3) C12 .039(5) .070(6) .032(4) -.002(4) -.003(4) -.021(4) C13 .056(5) .035(4) .031(4) -.011(4) .007(4) -.011(3) C14 .054(5) .038(4) .033(4) .013(4) .002(4) -.001(4) C15 .033(4) .045(5) .032(4) .002(4) .011(3) -.003(4) C16 .020(3) .032(4) .039(4) .004(3) -.003(3) .007(3) C17 .021(3) .025(4) .035(4) .002(3) .002(3) -.004(3) C18 .032(4) .032(4) .039(4) -.001(3) -.005(3) .007(3) C19 .036(4) .038(4) .041(4) -.010(4) -.011(3) .003(4) C20 .039(5) .032(4) .058(5) .001(4) .010(4) -.006(4) C21 .048(5) .028(4) .058(5) .002(4) -.010(4) .006(4) C22 .032(4) .036(4) .053(5) .001(3) -.008(4) .001(4) C23 .023(3) .011(3) .043(4) .003(2) .003(3) -.008(3) C24 .023(4) .033(4) .041(4) -.002(3) -.004(3) -.009(3) C25 .021(4) .033(4) .055(5) .001(3) .001(3) -.009(4) C26 .036(4) .041(5) .056(5) .000(4) .005(4) -.015(4) C27 .051(5) .058(6) .037(5) -.001(4) .009(4) -.011(4) C28 .037(4) .038(4) .036(4) .001(3) .004(4) -.001(4) C29 .017(3) .025(4) .039(4) .000(3) .001(3) .001(3) C30 .027(3) .032(3) .042(4) .003(2) .016(3) .003(3) C31 .027(4) .039(5) .069(6) .011(3) .004(4) .008(4) C32 .056(5) .052(5) .035(4) .017(4) .012(4) -.005(4) C33 .065(6) .055(5) .021(4) -.004(4) .009(4) -.012(4) C34 .048(5) .053(6) .040(5) .016(4) .001(4) .006(4) C35 .023(3) .021(3) .043(4) .001(3) -.001(3) .003(3) C36 .026(3) .033(4) .037(4) .009(3) .003(3) .008(3) C37 .026(4) .034(4) .077(6) .002(3) .012(4) .026(5) C38 .038(4) .016(4) .076(6) .002(3) .000(4) .003(4) C39 .047(5) .025(4) .072(6) -.004(4) -.011(4) .003(4) C40 .032(4) .029(4) .035(4) .002(3) -.008(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 Pt1 Mn1 . 2.6068(10) y Pt1 P1 . 2.3312(16) y Pt1 P2 . 2.2796(17) y Pt1 C1 . 1.991(6) y Pt1 C3 . 2.212(7) y Mn1 C1 . 1.924(7) y Mn1 C3 . 1.826(7) y Mn1 C4 . 1.775(8) y Mn1 C11 . 2.126(7) y Mn1 C12 . 2.112(7) y Mn1 C13 . 2.137(7) y Mn1 C14 . 2.178(7) y Mn1 C15 . 2.146(7) y P2 C29 . 1.801(7) n P2 C35 . 1.827(7) n P2 C16 . 1.835(6) n P1 C23 . 1.822(6) n P1 C17 . 1.825(7) n P1 C16 . 1.852(7) n O3 C3 . 1.189(8) y O4 C4 . 1.153(8) y C1 C2 . 1.363(9) y C2 C5 . 1.469(9) y C5 C6 . 1.383(9) n C5 C10 . 1.424(9) n C6 C7 . 1.390(9) n C7 C8 . 1.397(10) n C8 C9 . 1.388(10) n C9 C10 . 1.382(9) n C11 C15 . 1.373(10) n C11 C12 . 1.401(11) n C12 C13 . 1.407(11) n C13 C14 . 1.410(10) n C14 C15 . 1.435(10) n C17 C22 . 1.374(9) n C17 C18 . 1.386(9) n C18 C19 . 1.382(9) n C19 C20 . 1.395(10) n C20 C21 . 1.337(10) n C21 C22 . 1.404(10) n C23 C24 . 1.392(9) n C23 C28 . 1.395(9) n C24 C25 . 1.376(9) n C25 C26 . 1.359(10) n C26 C27 . 1.391(11) n C27 C28 . 1.384(10) n C29 C30 . 1.329(8) n C29 C34 . 1.379(10) n C30 C31 . 1.333(9) n C31 C32 . 1.386(11) n C32 C33 . 1.429(11) n C33 C34 . 1.378(10) n C35 C40 . 1.386(9) n C35 C36 . 1.391(9) n C36 C37 . 1.386(11) n C37 C38 . 1.372(11) n C38 C39 . 1.366(11) n C39 C40 . 1.408(10) n O1S C1S . 1.418(18) n O1S C3S . 1.442(14) n C1S C2S . 1.570(17) n C3S C4S . 1.543(17) n O1S' C3S' . 1.412(17) n O1S' C1S' . 1.464(17) n C1S' C2S' . 1.548(19) n C3S' C4S' . 1.524(19) n