#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200757.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_2200757 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m504 _journal_page_last m505 _publ_section_title ; Bis(triphenylphosphine)iminium tricarbonylcyclopentadienylmolybdate ; loop_ _publ_author_name 'Evans, Cameron' 'Nicholson, Brian K.' 'Oliver, Allen G.' _chemical_formula_moiety 'C36 H30 N P2 , C8 H5 Mo O3' _chemical_formula_sum 'C44 H35 Mo N O3 P2' _chemical_formula_weight 783.61 _symmetry_cell_setting 'Monoclinic' _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 14.0385(2) _cell_length_b 19.1269(2) _cell_length_c 13.83220(10) _cell_angle_alpha 90 _cell_angle_beta 90.7280(10) _cell_angle_gamma 90 _cell_volume 3713.83(7) _cell_formula_units_Z 4 _cell_measurement_temperature 203(2) _exptl_crystal_density_diffrn 1.401 _diffrn_ambient_temperature 203(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 Mo1 .782761(15) .133599(12) .965022(16) .03376(7) Uani d . 1 . . Mo C1 .7895(2) .19985(16) .8601(2) .0450(7) Uani d . 1 . . C C2 .7354(2) .07031(15) .8672(2) .0422(6) Uani d . 1 . . C C3 .65293(18) .16285(13) .98661(17) .0335(5) Uani d . 1 . . C C4 .8258(2) .1278(2) 1.1316(2) .0629(10) Uani d . 1 . . C H4 .7805 .1392 1.1786 .075 Uiso calc R 1 . . H C5 .8875(3) .17303(19) 1.0911(3) .0650(10) Uani d . 1 . . C H5 .8931 .2210 1.1051 .078 Uiso calc R 1 . . H C6 .9412(3) .1359(4) 1.0253(3) .117(2) Uani d . 1 . . C H6 .9898 .1538 .9863 .140 Uiso calc R 1 . . H C7 .9091(5) .0665(4) 1.0280(5) .134(3) Uani d . 1 . . C H7 .9320 .0292 .9908 .161 Uiso calc R 1 . . H C8 .8396(4) .0633(2) 1.0935(4) .102(2) Uani d . 1 . . C H8 .8058 .0228 1.1103 .122 Uiso calc R 1 . . H O1 .79513(18) .23972(13) .79578(17) .0672(7) Uani d . 1 . . O O2 .70750(17) .03169(13) .80714(17) .0666(7) Uani d . 1 . . O O3 .57456(14) .17952(12) 1.00384(14) .0494(5) Uani d . 1 . . O P2 .29551(4) .16911(3) .44339(4) .02470(12) Uani d . 1 . . P P1 .28894(4) .05693(3) .59437(4) .02641(13) Uani d . 1 . . P N1 .32740(14) .11646(10) .52611(15) .0320(4) Uani d . 1 . . N C11 .37105(17) .04858(12) .69445(16) .0295(5) Uani d . 1 . . C C12 .3777(2) -.01346(14) .7472(2) .0437(6) Uani d . 1 . . C H12 .3422 -.0528 .7278 .052 Uiso calc R 1 . . H C13 .4365(2) -.01702(16) .8284(2) .0494(7) Uani d . 1 . . C H13 .4400 -.0585 .8648 .059 Uiso calc R 1 . . H C14 .4899(2) .04035(16) .8557(2) .0444(7) Uani d . 1 . . C H14 .5298 .0378 .9106 .053 Uiso calc R 1 . . H C15 .48520(19) .10140(16) .80301(19) .0424(6) Uani d . 1 . . C H15 .5225 .1400 .8217 .051 Uiso calc R 1 . . H C16 .42564(18) .10594(14) .72260(18) .0354(5) Uani d . 1 . . C H16 .4221 .1478 .6871 .043 Uiso calc R 1 . . H C21 .17307(17) .07617(12) .64383(18) .0323(5) Uani d . 1 . . C C22 .09211(18) .07193(14) .5848(2) .0398(6) Uani d . 1 . . C H22 .0962 .0532 .5222 .048 Uiso calc R 1 . . H C23 .0050(2) .09559(17) .6191(3) .0559(8) Uani d . 1 . . C H23 -.0496 .0930 .5793 .067 Uiso calc R 1 . . H C24 -.0018(2) .12274(17) .7111(3) .0660(10) Uani d . 1 . . C H24 -.0607 .1391 .7334 .079 Uiso calc R 1 . . H C25 .0777(3) .12594(17) .7702(3) .0642(10) Uani d . 1 . . C H25 .0727 .1437 .8333 .077 Uiso calc R 1 . . H C26 .1653(2) .10300(16) .7370(2) .0466(7) Uani d . 1 . . C H26 .2195 .1056 .7775 .056 Uiso calc R 1 . . H C31 .28148(17) -.02674(12) .53423(17) .0294(5) Uani d . 1 . . C C32 .21688(18) -.07789(13) .56304(19) .0355(5) Uani d . 1 . . C H32 .1752 -.0692 .6143 .043 Uiso calc R 1 . . H C33 .2147(2) -.14178(14) .5152(2) .0438(7) Uani d . 1 . . C H33 .1715 -.1764 .5348 .053 Uiso calc R 1 . . H C34 .2748(2) -.15502(15) .4398(2) .0476(7) Uani d . 1 . . C H34 .2724 -.1984 .4078 .057 Uiso calc R 1 . . H C35 .3389(2) -.10431(16) .4111(2) .0494(7) Uani d . 1 . . C H35 .3797 -.1132 .3591 .059 Uiso calc R 1 . . H C36 .34329(19) -.04028(14) .45873(19) .0396(6) Uani d . 1 . . C H36 .3878 -.0063 .4400 .047 Uiso calc R 1 . . H C41 .26851(17) .25448(12) .49123(17) .0282(5) Uani d . 1 . . C C42 .19943(18) .26024(13) .56327(18) .0340(5) Uani d . 1 . . C H42 .1705 .2198 .5880 .041 Uiso calc R 1 . . H C43 .17386(19) .32511(14) .59789(19) .0396(6) Uani d . 1 . . C H43 .1268 .3288 .6454 .048 Uiso calc R 1 . . H C44 .2170(2) .38459(14) .5632(2) .0446(7) Uani d . 1 . . C H44 .1990 .4287 .5867 .054 Uiso calc R 1 . . H C45 .2864(2) .37958(14) .4941(2) .0478(7) Uani d . 1 . . C H45 .3166 .4202 .4717 .057 Uiso calc R 1 . . H C46 .31212(19) .31436(13) .45693(19) .0376(6) Uani d . 1 . . C H46 .3587 .3112 .4090 .045 Uiso calc R 1 . . H C51 .19083(16) .14147(12) .37544(16) .0278(5) Uani d . 1 . . C C52 .10658(17) .18037(14) .37214(18) .0357(6) Uani d . 1 . . C H52 .1043 .2246 .4016 .043 Uiso calc R 1 . . H C53 .02607(18) .15379(17) .3254(2) .0439(7) Uani d . 1 . . C H53 -.0305 .1801 .3232 .053 Uiso calc R 1 . . H C54 .02929(19) .08857(16) .28221(19) .0425(7) Uani d . 1 . . C H54 -.0255 .0702 .2517 .051 Uiso calc R 1 . . H C55 .11263(19) .05044(14) .28380(18) .0373(6) Uani d . 1 . . C H55 .1145 .0064 .2537 .045 Uiso calc R 1 . . H C56 .19384(17) .07649(13) .32945(17) .0314(5) Uani d . 1 . . C H56 .2507 .0505 .3294 .038 Uiso calc R 1 . . H C61 .39327(16) .17898(12) .36196(16) .0265(5) Uani d . 1 . . C C62 .37850(18) .19020(14) .26333(18) .0357(6) Uani d . 1 . . C H62 .3163 .1901 .2373 .043 Uiso calc R 1 . . H C63 .45566(19) .20152(16) .20361(19) .0423(6) Uani d . 1 . . C H63 .4458 .2082 .1369 .051 Uiso calc R 1 . . H C64 .54692(18) .20298(14) .2421(2) .0392(6) Uani d . 1 . . C H64 .5990 .2112 .2016 .047 Uiso calc R 1 . . H C65 .56193(18) .19243(15) .3400(2) .0400(6) Uani d . 1 . . C H65 .6242 .1939 .3658 .048 Uiso calc R 1 . . H C66 .48586(17) .17977(14) .40010(18) .0354(5) Uani d . 1 . . C H66 .4964 .1717 .4664 .043 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 Mo1 .03072(12) .03717(13) .03335(12) .00392(9) -.00132(8) -.00387(9) C1 .0385(15) .0515(17) .0451(16) .0022(12) .0071(12) -.0039(13) C2 .0413(15) .0457(16) .0394(15) .0158(12) -.0019(12) -.0079(12) C3 .0393(14) .0381(14) .0231(11) .0029(11) -.0013(10) -.0024(10) C4 .0473(18) .098(3) .0433(18) .0086(18) -.0113(14) .0099(18) C5 .076(2) .055(2) .063(2) -.0076(18) -.035(2) .0002(17) C6 .0278(18) .268(8) .054(2) -.017(3) -.0077(16) .003(4) C7 .113(4) .169(6) .119(4) .112(5) -.083(4) -.096(4) C8 .131(4) .046(2) .127(4) -.012(2) -.091(4) .026(3) O1 .0780(17) .0685(16) .0557(14) -.0004(13) .0196(12) .0174(12) O2 .0682(15) .0683(15) .0630(15) .0188(12) -.0135(12) -.0334(12) O3 .0406(11) .0682(14) .0396(11) .0130(10) .0073(9) -.0011(10) P2 .0246(3) .0256(3) .0239(3) -.0002(2) .0009(2) .0005(2) P1 .0275(3) .0261(3) .0256(3) -.0017(2) .0009(2) .0019(2) N1 .0324(11) .0328(11) .0308(11) -.0036(8) -.0020(8) .0078(8) C11 .0314(12) .0318(12) .0253(11) .0001(9) -.0010(9) .0010(9) C12 .0571(17) .0337(14) .0399(15) -.0059(12) -.0106(13) .0042(11) C13 .067(2) .0419(16) .0393(15) .0027(14) -.0131(14) .0103(12) C14 .0434(15) .0567(18) .0329(14) .0037(13) -.0097(11) .0019(12) C15 .0404(14) .0496(16) .0373(14) -.0094(12) -.0035(12) -.0046(12) C16 .0395(14) .0341(13) .0327(13) -.0046(11) -.0015(11) .0030(10) C21 .0317(12) .0274(12) .0378(13) -.0014(10) .0075(10) .0022(10) C22 .0336(13) .0385(14) .0473(15) -.0013(11) .0034(11) .0078(12) C23 .0306(14) .0525(19) .085(2) .0031(13) .0068(15) .0162(17) C24 .0464(19) .0482(19) .104(3) .0050(14) .038(2) -.0008(18) C25 .068(2) .054(2) .071(2) -.0030(17) .0338(19) -.0180(17) C26 .0476(16) .0493(17) .0433(16) -.0065(13) .0122(13) -.0074(13) C31 .0320(12) .0287(12) .0275(11) .0025(9) -.0024(9) .0007(9) C32 .0357(13) .0328(13) .0380(14) -.0024(10) .0003(11) .0000(10) C33 .0446(16) .0316(14) .0550(18) -.0032(11) -.0104(13) -.0018(12) C34 .0581(18) .0344(14) .0499(17) .0093(13) -.0101(14) -.0117(12) C35 .0590(18) .0515(18) .0380(15) .0173(15) .0078(13) -.0058(13) C36 .0407(14) .0395(15) .0385(14) .0039(11) .0049(11) .0029(11) C41 .0328(12) .0251(11) .0266(11) .0028(9) -.0030(9) -.0020(9) C42 .0348(13) .0351(13) .0324(13) -.0012(10) .0040(10) -.0012(10) C43 .0415(14) .0462(16) .0311(13) .0077(12) .0034(11) -.0067(11) C44 .0605(18) .0321(14) .0413(15) .0114(12) -.0012(13) -.0096(11) C45 .0633(19) .0292(14) .0510(17) -.0036(12) .0070(15) .0010(12) C46 .0456(15) .0308(13) .0365(14) .0001(11) .0089(11) .0010(10) C51 .0270(11) .0324(12) .0240(11) -.0021(9) .0020(9) .0025(9) C52 .0343(13) .0398(14) .0330(13) .0038(11) .0003(10) -.0010(11) C53 .0276(13) .0656(19) .0386(15) .0044(12) .0005(11) .0028(13) C54 .0321(13) .0621(19) .0332(14) -.0166(13) -.0012(11) .0050(13) C55 .0435(15) .0383(14) .0301(13) -.0131(11) -.0010(11) .0022(11) C56 .0314(12) .0323(13) .0304(12) -.0021(10) -.0002(10) .0009(10) C61 .0268(11) .0258(11) .0271(11) .0003(9) .0013(9) -.0003(9) C62 .0314(13) .0469(15) .0287(12) .0003(11) -.0003(10) .0012(11) C63 .0426(15) .0572(18) .0272(13) .0023(13) .0062(11) .0013(12) C64 .0324(13) .0437(15) .0416(15) .0013(11) .0130(11) -.0038(12) C65 .0253(12) .0508(16) .0440(15) .0000(11) .0014(11) -.0027(12) C66 .0319(13) .0463(15) .0281(12) .0019(11) -.0004(10) -.0006(11) 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 Mo1 C2 . 1.928(3) ? Mo1 C1 . 1.930(3) ? Mo1 C3 . 1.933(3) ? Mo1 C7 . 2.347(4) ? Mo1 C8 . 2.359(4) ? Mo1 C6 . 2.366(4) ? Mo1 C4 . 2.377(3) ? Mo1 C5 . 2.390(3) ? C1 O1 . 1.175(4) ? C2 O2 . 1.175(3) ? C3 O3 . 1.173(3) ? C4 C5 . 1.351(5) ? C4 C8 . 1.356(6) ? C5 C6 . 1.385(7) ? C6 C7 . 1.403(8) ? C7 C8 . 1.341(8) ? P2 N1 . 1.584(2) ? P2 C61 . 1.796(2) ? P2 C41 . 1.804(2) ? P2 C51 . 1.813(2) ? P1 N1 . 1.579(2) ? P1 C11 . 1.797(2) ? P1 C31 . 1.806(2) ? P1 C21 . 1.810(2) ? C11 C16 . 1.391(3) ? C11 C12 . 1.396(3) ? C12 C13 . 1.388(4) ? C13 C14 . 1.378(4) ? C14 C15 . 1.377(4) ? C15 C16 . 1.386(4) ? C21 C26 . 1.392(4) ? C21 C22 . 1.394(4) ? C22 C23 . 1.393(4) ? C23 C24 . 1.378(5) ? C24 C25 . 1.377(6) ? C25 C26 . 1.389(4) ? C31 C36 . 1.390(3) ? C31 C32 . 1.396(3) ? C32 C33 . 1.390(4) ? C33 C34 . 1.373(4) ? C34 C35 . 1.385(4) ? C35 C36 . 1.392(4) ? C41 C46 . 1.385(3) ? C41 C42 . 1.404(3) ? C42 C43 . 1.379(4) ? C43 C44 . 1.378(4) ? C44 C45 . 1.376(4) ? C45 C46 . 1.398(4) ? C51 C56 . 1.397(3) ? C51 C52 . 1.398(3) ? C52 C53 . 1.391(4) ? C53 C54 . 1.384(4) ? C54 C55 . 1.379(4) ? C55 C56 . 1.389(3) ? C61 C62 . 1.394(3) ? C61 C66 . 1.397(3) ? C62 C63 . 1.388(4) ? C63 C64 . 1.382(4) ? C64 C65 . 1.382(4) ? C65 C66 . 1.383(3) ?