#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012225.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_2012225 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1044 _journal_page_last 1045 _publ_section_title ; The first example of a silver-manganese-rhenium cluster complex: heptacarbonyl-1\k^3^C,2\k^4^C-(\m-dicyclohexylphosphido-1:2\k^2^P)- bis(triphenylphosphine)-1\kP,3\kP-triangulo-manganeserheniumsilver with disordered solvent ; loop_ _publ_author_name 'Fl\"orke, Ulrich' 'Petters, Dina' _chemical_formula_moiety 'C55 H52 Ag Mn O7 P3 Re' _chemical_formula_sum 'C55 H52 Ag Mn O7 P3 Re' _chemical_formula_iupac '[ReMnAg(C12 H22 P)(C18 H15 P)2 (CO)7 ]' _chemical_formula_weight 1266.89 _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 11.5830(10) _cell_length_b 12.842(2) _cell_length_c 20.728(3) _cell_angle_alpha 96.700(10) _cell_angle_beta 98.760(10) _cell_angle_gamma 113.200(10) _cell_volume 2747.4(6) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.531 _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 Re1 .811522(17) .840472(15) .283679(9) .03726(6) Uani d U 1 . . Re Ag1 .66809(3) .59741(3) .240465(17) .04515(9) Uani d U 1 . . Ag Mn1 .74397(7) .70008(6) .13642(3) .04315(17) Uani d U 1 . . Mn P1 .90972(11) .87641(10) .18973(6) .0396(3) Uani d U 1 . . P P2 .67777(12) .78113(10) .36323(6) .0429(3) Uani d U 1 . . P P3 .59006(12) .39360(10) .25281(6) .0450(3) Uani d U 1 . . P O1 .9897(3) 1.0594(3) .38495(18) .0694(10) Uani d U 1 . . O C1 .9217(4) .9765(4) .3462(2) .0458(10) Uani d U 1 . . C O2 1.0004(3) .7312(3) .32825(17) .0591(9) Uani d U 1 . . O C2 .9272(4) .7669(4) .3115(2) .0439(10) Uani d U 1 . . C O3 .6456(4) .9674(3) .2350(2) .0751(11) Uani d U 1 . . O C3 .7035(4) .9170(4) .2514(2) .0489(11) Uani d U 1 . . C O4 .8088(5) .7159(4) .0055(2) .0941(14) Uani d U 1 . . O C4 .7847(5) .7105(4) .0572(3) .0616(13) Uani d U 1 . . C O5 .5562(4) .8015(4) .1077(2) .0940(14) Uani d U 1 . . O C5 .6314(5) .7657(5) .1211(2) .0584(12) Uani d U 1 . . C O6 .9103(4) .5787(3) .1726(2) .0776(11) Uani d U 1 . . O C6 .8473(5) .6271(4) .1602(3) .0576(12) Uani d U 1 . . C O7 .5176(5) .4791(4) .0779(2) .1052(17) Uani d U 1 . . O C7 .6048(6) .5623(5) .1046(3) .0708(15) Uani d U 1 . . C C11 .9160(6) 1.0062(4) .1557(2) .0628(14) Uani d U 1 . . C H11 .8289 .9987 .1571 .075 Uiso calc R 1 . . H C12 .9918(6) 1.1195(4) .2028(3) .0651(15) Uani d U 1 . . C H12A 1.0819 1.1336 .2120 .078 Uiso calc R 1 . . H H12B .9634 1.1149 .2445 .078 Uiso calc R 1 . . H C13 .9785(9) 1.2206(5) .1761(3) .120(3) Uani d U 1 . . C H13A .9010 1.2244 .1862 .145 Uiso calc R 1 . . H H13B 1.0505 1.2908 .2009 .145 Uiso calc R 1 . . H C14 .9730(9) 1.2217(6) .1091(3) .130(3) Uani d U 1 . . C H14A 1.0600 1.2489 .1018 .156 Uiso calc R 1 . . H H14B .9398 1.2772 .0974 .156 Uiso calc R 1 . . H C15 .8938(8) 1.1101(5) .0634(3) .096(2) Uani d U 1 . . C H15A .9157 1.1145 .0201 .115 Uiso calc R 1 . . H H15B .8038 1.0958 .0579 .115 Uiso calc R 1 . . H C16 .9124(10) 1.0096(6) .0880(3) .131(3) Uani d U 1 . . C H16A .8432 .9385 .0622 .157 Uiso calc R 1 . . H H16B .9922 1.0106 .0785 .157 Uiso calc R 1 . . H C21 1.0728(4) .8798(4) .2004(2) .0494(11) Uani d U 1 . . C H21 1.0620 .8065 .2141 .059 Uiso calc R 1 . . H C22 1.1764(5) .9717(5) .2575(3) .0704(15) Uani d U 1 . . C H22A 1.1995 1.0476 .2464 .084 Uiso calc R 1 . . H H22B 1.1432 .9713 .2978 .084 Uiso calc R 1 . . H C23 1.2937(5) .9463(5) .2691(4) .0901(19) Uani d U 1 . . C H23A 1.2719 .8743 .2850 .108 Uiso calc R 1 . . H H23B 1.3605 1.0071 .3034 .108 Uiso calc R 1 . . H C24 1.3456(6) .9374(7) .2060(5) .113(3) Uani d U 1 . . C H24A 1.3784 1.0125 .1935 .136 Uiso calc R 1 . . H H24B 1.4164 .9152 .2150 .136 Uiso calc R 1 . . H C25 1.2460(7) .8529(7) .1504(4) .103(2) Uani d U 1 . . C H25A 1.2233 .7760 .1600 .124 Uiso calc R 1 . . H H25B 1.2804 .8557 .1105 .124 Uiso calc R 1 . . H C26 1.1247(5) .8750(6) .1376(3) .0780(17) Uani d U 1 . . C H26A 1.1447 .9475 .1224 .094 Uiso calc R 1 . . H H26B 1.0595 .8138 .1028 .094 Uiso calc R 1 . . H C31 .6900(5) .9056(4) .4233(2) .0522(11) Uani d U 1 . . C C32 .7660(5) .9399(5) .4867(3) .0671(14) Uani d U 1 . . C H32 .8112 .8979 .5007 .081 Uiso calc R 1 . . H C33 .7764(7) 1.0360(6) .5300(3) .092(2) Uani d U 1 . . C H33 .8262 1.0567 .5730 .110 Uiso calc R 1 . . H C34 .7127(8) 1.0998(6) .5087(4) .107(2) Uani d U 1 . . C H34 .7210 1.1655 .5369 .128 Uiso calc R 1 . . H C35 .6354(8) 1.0666(6) .4449(4) .105(2) Uani d U 1 . . C H35 .5902 1.1087 .4308 .126 Uiso calc R 1 . . H C36 .6261(7) .9707(5) .4026(3) .0817(18) Uani d U 1 . . C H36 .5762 .9498 .3596 .098 Uiso calc R 1 . . H C41 .5009(4) .7103(4) .3354(2) .0489(11) Uani d U 1 . . C C42 .4427(5) .6770(4) .2689(3) .0553(12) Uani d U 1 . . C H42 .4931 .6875 .2372 .066 Uiso calc R 1 . . H C43 .3088(5) .6277(5) .2482(3) .0699(15) Uani d U 1 . . C H43 .2704 .6051 .2031 .084 Uiso calc R 1 . . H C44 .2350(5) .6129(5) .2944(4) .0787(17) Uani d U 1 . . C H44 .1458 .5799 .2808 .094 Uiso calc R 1 . . H C45 .2909(6) .6462(5) .3606(4) .0802(17) Uani d U 1 . . C H45 .2393 .6358 .3917 .096 Uiso calc R 1 . . H C46 .4228(5) .6950(5) .3820(3) .0673(14) Uani d U 1 . . C H46 .4599 .7178 .4273 .081 Uiso calc R 1 . . H C51 .7194(5) .6917(4) .4173(2) .0477(11) Uani d U 1 . . C C52 .6295(6) .5878(4) .4277(2) .0593(13) Uani d U 1 . . C H52 .5426 .5621 .4085 .071 Uiso calc R 1 . . H C53 .6712(7) .5228(5) .4670(3) .0749(16) Uani d U 1 . . C H53 .6117 .4537 .4741 .090 Uiso calc R 1 . . H C54 .7980(7) .5598(6) .4949(3) .0835(18) Uani d U 1 . . C H54 .8246 .5154 .5206 .100 Uiso calc R 1 . . H C55 .8869(6) .6620(5) .4855(3) .0713(15) Uani d U 1 . . C H55 .9733 .6869 .5053 .086 Uiso calc R 1 . . H C56 .8490(5) .7281(5) .4469(2) .0578(12) Uani d U 1 . . C H56 .9099 .7971 .4405 .069 Uiso calc R 1 . . H C61 .7215(4) .3638(4) .2930(2) .0458(10) Uani d U 1 . . C C62 .8288(5) .4536(4) .3321(3) .0619(13) Uani d U 1 . . C H62 .8323 .5278 .3374 .074 Uiso calc R 1 . . H C63 .9312(5) .4366(6) .3636(3) .0774(17) Uani d U 1 . . C H63 1.0036 .4990 .3894 .093 Uiso calc R 1 . . H C64 .9267(6) .3274(6) .3571(3) .0740(16) Uani d U 1 . . C H64 .9962 .3156 .3780 .089 Uiso calc R 1 . . H C65 .8192(6) .2361(5) .3197(3) .0735(16) Uani d U 1 . . C H65 .8151 .1618 .3164 .088 Uiso calc R 1 . . H C66 .7168(5) .2527(4) .2869(3) .0647(14) Uani d U 1 . . C H66 .6449 .1902 .2609 .078 Uiso calc R 1 . . H C71 .5289(5) .2922(4) .1738(2) .0492(11) Uani d U 1 . . C C72 .6139(6) .2828(5) .1365(3) .0769(17) Uani d U 1 . . C H72 .7017 .3257 .1532 .092 Uiso calc R 1 . . H C73 .5717(8) .2108(6) .0747(3) .098(2) Uani d U 1 . . C H73 .6305 .2051 .0501 .118 Uiso calc R 1 . . H C74 .4420(8) .1479(6) .0500(3) .096(2) Uani d U 1 . . C H74 .4126 .0981 .0089 .116 Uiso calc R 1 . . H C75 .3569(7) .1581(6) .0854(3) .090(2) Uani d U 1 . . C H75 .2691 .1165 .0681 .108 Uiso calc R 1 . . H C76 .3996(6) .2300(5) .1472(3) .0692(15) Uani d U 1 . . C H76 .3401 .2363 .1710 .083 Uiso calc R 1 . . H C81 .4651(5) .3408(4) .2999(2) .0502(11) Uani d U 1 . . C C82 .4682(5) .2709(4) .3452(3) .0635(14) Uani d U 1 . . C H82 .5340 .2463 .3513 .076 Uiso calc R 1 . . H C83 .3733(6) .2372(5) .3817(3) .0835(18) Uani d U 1 . . C H83 .3762 .1901 .4122 .100 Uiso calc R 1 . . H C84 .2766(6) .2717(5) .3738(3) .0850(18) Uani d U 1 . . C H84 .2133 .2483 .3984 .102 Uiso calc R 1 . . H C85 .2726(6) .3415(5) .3290(4) .0825(18) Uani d U 1 . . C H85 .2064 .3655 .3232 .099 Uiso calc R 1 . . H C86 .3673(5) .3766(4) .2921(3) .0659(14) Uani d U 1 . . C H86 .3645 .4244 .2620 .079 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 Re1 .03497(10) .03659(10) .03719(10) .01198(7) .00682(7) .00824(7) Ag1 .0454(2) .03743(18) .0479(2) .01132(16) .01097(17) .01150(15) Mn1 .0453(4) .0408(4) .0354(4) .0102(3) .0069(3) .0089(3) P1 .0383(6) .0402(6) .0396(6) .0139(5) .0094(5) .0130(5) P2 .0437(7) .0421(6) .0391(6) .0135(5) .0111(5) .0070(5) P3 .0435(7) .0371(6) .0501(7) .0123(5) .0087(6) .0111(5) O1 .060(2) .058(2) .063(2) .0055(19) .0041(19) -.0081(18) C1 .044(3) .045(2) .047(3) .015(2) .013(2) .011(2) O2 .056(2) .065(2) .064(2) .0316(19) .0095(18) .0229(18) C2 .043(2) .044(2) .044(3) .013(2) .012(2) .018(2) O3 .068(3) .082(3) .093(3) .050(2) .013(2) .024(2) C3 .042(3) .052(3) .054(3) .019(2) .016(2) .014(2) O4 .140(4) .105(3) .057(2) .061(3) .045(3) .024(2) C4 .074(4) .058(3) .048(3) .023(3) .017(3) .008(2) O5 .083(3) .129(4) .080(3) .065(3) -.007(2) .013(3) C5 .052(3) .071(3) .041(3) .017(3) .004(2) .008(2) O6 .082(3) .071(3) .093(3) .044(2) .024(2) .014(2) C6 .064(3) .046(3) .057(3) .016(2) .015(3) .008(2) O7 .101(3) .065(3) .087(3) -.009(2) -.035(3) .014(2) C7 .071(4) .060(3) .059(3) .010(3) -.004(3) .015(3) C11 .084(4) .048(3) .050(3) .024(3) .004(3) .017(2) C12 .086(4) .048(3) .058(3) .024(3) .011(3) .019(2) C13 .218(9) .050(3) .087(4) .053(5) .017(6) .023(3) C14 .220(9) .064(4) .089(5) .042(5) .018(6) .042(4) C15 .152(7) .078(4) .059(4) .048(4) .012(4) .036(3) C16 .248(10) .072(4) .058(4) .058(6) .004(5) .026(3) C21 .044(2) .050(3) .057(3) .018(2) .016(2) .018(2) C22 .045(3) .060(3) .097(4) .019(3) -.002(3) .012(3) C23 .050(3) .073(4) .130(5) .023(3) -.016(3) .011(4) C24 .053(4) .121(6) .186(7) .047(4) .034(4) .062(5) C25 .081(4) .143(7) .121(6) .067(5) .053(4) .045(5) C26 .058(3) .113(5) .079(4) .040(3) .039(3) .031(3) C31 .056(3) .045(3) .049(3) .013(2) .020(2) .004(2) C32 .075(4) .061(3) .057(3) .023(3) .013(3) -.002(3) C33 .112(6) .080(4) .065(4) .027(4) .021(4) -.009(3) C34 .158(7) .070(4) .091(5) .043(4) .051(5) -.007(4) C35 .150(7) .094(5) .096(5) .079(5) .035(5) .004(4) C36 .116(5) .079(4) .066(4) .059(4) .020(4) .007(3) C41 .043(2) .044(3) .058(3) .015(2) .015(2) .010(2) C42 .050(3) .055(3) .061(3) .022(2) .012(2) .014(2) C43 .051(3) .071(4) .085(4) .027(3) -.002(3) .021(3) C44 .043(3) .065(4) .126(5) .017(3) .022(3) .022(4) C45 .056(3) .075(4) .113(5) .024(3) .041(3) .013(4) C46 .060(3) .070(4) .070(3) .021(3) .027(3) .014(3) C51 .058(3) .054(3) .035(2) .025(2) .013(2) .010(2) C52 .074(3) .050(3) .044(3) .018(3) .008(3) .007(2) C53 .103(4) .053(3) .058(4) .022(3) .015(3) .017(3) C54 .118(5) .083(4) .055(4) .050(4) .006(4) .026(3) C55 .075(4) .098(4) .044(3) .041(3) .006(3) .019(3) C56 .062(3) .072(3) .038(3) .026(3) .012(2) .014(2) C61 .046(2) .045(2) .044(3) .014(2) .010(2) .012(2) C62 .058(3) .053(3) .064(3) .015(2) .005(3) .014(2) C63 .050(3) .084(4) .074(4) .011(3) -.004(3) .010(3) C64 .060(3) .107(4) .063(4) .048(3) .004(3) .015(3) C65 .081(4) .076(4) .075(4) .051(3) .003(3) .007(3) C66 .060(3) .053(3) .075(4) .025(3) .001(3) .006(3) C71 .054(3) .041(2) .046(3) .014(2) .007(2) .010(2) C72 .074(4) .097(4) .054(3) .038(3) .005(3) -.004(3) C73 .114(5) .115(6) .061(4) .052(5) .019(4) -.010(4) C74 .127(6) .081(4) .052(4) .024(4) .001(4) .002(3) C75 .090(4) .084(4) .053(4) .001(4) -.007(3) .011(3) C76 .069(3) .063(3) .051(3) .005(3) .008(3) .012(2) C81 .049(3) .036(2) .056(3) .010(2) .010(2) .005(2) C82 .058(3) .061(3) .071(4) .018(3) .025(3) .022(3) C83 .087(4) .077(4) .082(4) .019(3) .036(4) .031(3) C84 .076(4) .067(4) .092(5) .006(3) .040(4) -.003(3) C85 .066(4) .062(4) .119(5) .023(3) .035(4) .006(3) C86 .051(3) .053(3) .088(4) .015(3) .017(3) .012(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 Re1 C1 . 1.890(5) ? Re1 C3 . 1.961(5) ? Re1 C2 . 1.978(5) ? Re1 P1 . 2.4020(12) y Re1 P2 . 2.4168(12) y Re1 Ag1 . 2.8485(6) y Re1 Mn1 . 3.1712(8) y Ag1 P3 . 2.4688(12) y Ag1 Mn1 . 2.7367(8) y Mn1 C4 . 1.781(5) ? Mn1 C5 . 1.820(6) ? Mn1 C7 . 1.822(6) ? Mn1 C6 . 1.835(6) ? Mn1 P1 . 2.3193(14) y P1 C21 . 1.851(5) ? P1 C11 . 1.864(5) ? P2 C51 . 1.838(5) ? P2 C41 . 1.845(5) ? P2 C31 . 1.852(5) ? P3 C71 . 1.817(5) ? P3 C61 . 1.817(5) ? P3 C81 . 1.821(5) ? O1 C1 . 1.160(5) ? O2 C2 . 1.142(5) ? O3 C3 . 1.144(5) ? O4 C4 . 1.152(6) ? O5 C5 . 1.148(6) ? O6 C6 . 1.150(6) ? O7 C7 . 1.144(6) ? C11 C16 . 1.405(7) ? C11 C12 . 1.497(7) ? C11 H11 . .9800 ? C12 C13 . 1.523(7) ? C12 H12A . .9700 ? C12 H12B . .9700 ? C13 C14 . 1.384(8) ? C13 H13A . .9700 ? C13 H13B . .9700 ? C14 C15 . 1.475(9) ? C14 H14A . .9700 ? C14 H14B . .9700 ? C15 C16 . 1.519(8) ? C15 H15A . .9700 ? C15 H15B . .9700 ? C16 H16A . .9700 ? C16 H16B . .9700 ? C21 C26 . 1.521(7) ? C21 C22 . 1.536(7) ? C21 H21 . .9800 ? C22 C23 . 1.509(7) ? C22 H22A . .9700 ? C22 H22B . .9700 ? C23 C24 . 1.531(9) ? C23 H23A . .9700 ? C23 H23B . .9700 ? C24 C25 . 1.468(10) ? C24 H24A . .9700 ? C24 H24B . .9700 ? C25 C26 . 1.530(8) ? C25 H25A . .9700 ? C25 H25B . .9700 ? C26 H26A . .9700 ? C26 H26B . .9700 ? C31 C32 . 1.379(7) ? C31 C36 . 1.380(7) ? C32 C33 . 1.391(8) ? C32 H32 . .9300 ? C33 C34 . 1.369(9) ? C33 H33 . .9300 ? C34 C35 . 1.393(10) ? C34 H34 . .9300 ? C35 C36 . 1.383(8) ? C35 H35 . .9300 ? C36 H36 . .9300 ? C41 C42 . 1.375(7) ? C41 C46 . 1.401(7) ? C42 C43 . 1.396(7) ? C42 H42 . .9300 ? C43 C44 . 1.360(8) ? C43 H43 . .9300 ? C44 C45 . 1.364(8) ? C44 H44 . .9300 ? C45 C46 . 1.378(7) ? C45 H45 . .9300 ? C46 H46 . .9300 ? C51 C56 . 1.395(7) ? C51 C52 . 1.397(6) ? C52 C53 . 1.397(7) ? C52 H52 . .9300 ? C53 C54 . 1.358(8) ? C53 H53 . .9300 ? C54 C55 . 1.370(8) ? C54 H54 . .9300 ? C55 C56 . 1.378(7) ? C55 H55 . .9300 ? C56 H56 . .9300 ? C61 C62 . 1.371(6) ? C61 C66 . 1.397(6) ? C62 C63 . 1.373(7) ? C62 H62 . .9300 ? C63 C64 . 1.372(8) ? C63 H63 . .9300 ? C64 C65 . 1.367(8) ? C64 H64 . .9300 ? C65 C66 . 1.379(7) ? C65 H65 . .9300 ? C66 H66 . .9300 ? C71 C72 . 1.373(7) ? C71 C76 . 1.374(7) ? C72 C73 . 1.383(8) ? C72 H72 . .9300 ? C73 C74 . 1.373(9) ? C73 H73 . .9300 ? C74 C75 . 1.352(9) ? C74 H74 . .9300 ? C75 C76 . 1.381(8) ? C75 H75 . .9300 ? C76 H76 . .9300 ? C81 C86 . 1.376(7) ? C81 C82 . 1.380(7) ? C82 C83 . 1.387(7) ? C82 H82 . .9300 ? C83 C84 . 1.353(9) ? C83 H83 . .9300 ? C84 C85 . 1.372(9) ? C84 H84 . .9300 ? C85 C86 . 1.391(8) ? C85 H85 . .9300 ? C86 H86 . .9300 ? _cod_database_code 2012225