#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011601.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_2011601 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1435 _journal_page_last 1437 _publ_section_title ; cis-Tetracarbonyl[bis(tricyclohexylphosphine)]molybdenum(0) and pentacarbonyl(tricyclohexylphosphine)molybdenum(0) ; _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 'Cortes-Figueroa, Jose E.' 'Leon-Velazquez, Madeline S.' 'Ramos, Johanna' 'Jasinski, Jerry P.' 'Keene, David A.' 'Zubkowski, Jeffrey D.' 'Valente, Edward J.' _chemical_formula_moiety 'C40 H66 Mo O4 P2' _chemical_formula_sum 'C40 H66 Mo O4 P2' _chemical_formula_iupac '[Mo (C18 H33 P)2 (C O)4]' _chemical_formula_weight 768.81 _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 10.856(3) _cell_length_b 25.323(8) _cell_length_c 14.795(7) _cell_angle_alpha 90.00 _cell_angle_beta 94.68(3) _cell_angle_gamma 90.00 _cell_volume 4054(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.260 _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 Mo .15100(4) .840978(19) .81155(3) .03624(12) Uani d . 1 . . Mo P1 .02248(11) .78943(5) .67883(10) .0345(4) Uani d . 1 . . P P2 .25599(12) .92050(5) .72991(10) .0388(4) Uani d . 1 . . P O1 -.0887(4) .90010(17) .8648(3) .0918(16) Uani d . 1 . . O O2 .2704(4) .88954(19) .9927(3) .0945(17) Uani d . 1 . . O O3 .0826(4) .75176(18) .9403(3) .0767(13) Uani d . 1 . . O O4 .4016(3) .77648(15) .8048(3) .0697(14) Uani d . 1 . . O C1 -.0056(5) .8798(2) .8406(4) .0514(16) Uani d . 1 . . C C2 .2256(5) .8718(2) .9214(4) .0516(17) Uani d . 1 . . C C3 .1040(5) .7852(2) .8904(4) .0468(15) Uani d . 1 . . C C4 .3116(5) .8001(2) .8020(4) .0554(17) Uani d . 1 . . C C11 .1082(4) .73550(19) .6268(3) .0357(13) Uani d . 1 . . C H11A .0523 .7207 .5779 .043 Uiso calc R 1 . . H C12 .1436(4) .69024(19) .6917(4) .0457(15) Uani d . 1 . . C H12A .0696 .6759 .7149 .055 Uiso calc R 1 . . H H12B .1964 .7035 .7427 .055 Uiso calc R 1 . . H C13 .2111(5) .6465(2) .6446(4) .0609(18) Uani d . 1 . . C H13A .2372 .6196 .6888 .073 Uiso calc R 1 . . H H13B .1543 .6302 .5989 .073 Uiso calc R 1 . . H C14 .3225(5) .6662(2) .6004(4) .0698(19) Uani d . 1 . . C H14A .3571 .6376 .5669 .084 Uiso calc R 1 . . H H14B .3850 .6778 .6467 .084 Uiso calc R 1 . . H C15 .2881(5) .7112(2) .5369(4) .0544(17) Uani d . 1 . . C H15A .3623 .7251 .5133 .065 Uiso calc R 1 . . H H15B .2346 .6982 .4861 .065 Uiso calc R 1 . . H C16 .2234(4) .75491(19) .5829(3) .0423(14) Uani d . 1 . . C H16A .1993 .7821 .5387 .051 Uiso calc R 1 . . H H16B .2804 .7706 .6292 .051 Uiso calc R 1 . . H C21 -.1101(4) .74977(19) .7175(3) .0416(14) Uani d . 1 . . C H21A -.0693 .7241 .7595 .050 Uiso calc R 1 . . H C22 -.1800(4) .7151(2) .6462(4) .0523(16) Uani d . 1 . . C H22A -.2301 .7372 .6041 .063 Uiso calc R 1 . . H H22B -.1215 .6961 .6122 .063 Uiso calc R 1 . . H C23 -.2624(5) .6759(2) .6904(4) .087(2) Uani d . 1 . . C H23A -.3075 .6550 .6438 .105 Uiso calc R 1 . . H H23B -.2117 .6522 .7291 .105 Uiso calc R 1 . . H C24 -.3525(5) .7040(3) .7459(4) .082(2) Uani d . 1 . . C H24A -.4068 .7261 .7066 .098 Uiso calc R 1 . . H H24B -.4031 .6782 .7743 .098 Uiso calc R 1 . . H C25 -.2852(4) .7373(2) .8172(4) .0652(19) Uani d . 1 . . C H25A -.2370 .7148 .8596 .078 Uiso calc R 1 . . H H25B -.3446 .7563 .8505 .078 Uiso calc R 1 . . H C26 -.1978(4) .7777(2) .7748(4) .0566(17) Uani d . 1 . . C H26A -.2467 .8029 .7378 .068 Uiso calc R 1 . . H H26B -.1512 .7971 .8228 .068 Uiso calc R 1 . . H C31 -.0412(4) .82737(18) .5769(3) .0313(13) Uani d . 1 . . C H31A .0213 .8543 .5677 .038 Uiso calc R 1 . . H C32 -.1573(4) .85854(18) .5947(3) .0427(15) Uani d . 1 . . C H32A -.2249 .8340 .6006 .051 Uiso calc R 1 . . H H32B -.1429 .8774 .6516 .051 Uiso calc R 1 . . H C33 -.1943(4) .8974(2) .5206(3) .0459(15) Uani d . 1 . . C H33A -.1310 .9243 .5190 .055 Uiso calc R 1 . . H H33B -.2706 .9147 .5338 .055 Uiso calc R 1 . . H C34 -.2123(4) .8710(2) .4292(3) .0487(16) Uani d . 1 . . C H34A -.2281 .8976 .3824 .058 Uiso calc R 1 . . H H34B -.2833 .8477 .4276 .058 Uiso calc R 1 . . H C35 -.0978(4) .8395(2) .4107(3) .0479(14) Uani d . 1 . . C H35A -.1129 .8209 .3534 .057 Uiso calc R 1 . . H H35B -.0292 .8635 .4053 .057 Uiso calc R 1 . . H C36 -.0633(4) .79987(18) .4851(3) .0394(14) Uani d . 1 . . C H36A .0109 .7812 .4715 .047 Uiso calc R 1 . . H H36B -.1293 .7742 .4877 .047 Uiso calc R 1 . . H C41 .1546(4) .98033(19) .7141(3) .0406(14) Uani d . 1 . . C H41A .1998 1.0071 .6822 .049 Uiso calc R 1 . . H C42 .1246(4) 1.00403(18) .8066(4) .0475(15) Uani d . 1 . . C H42A .0894 .9769 .8429 .057 Uiso calc R 1 . . H H42B .2001 1.0165 .8393 .057 Uiso calc R 1 . . H C43 .0320(5) 1.0505(2) .7923(4) .0675(19) Uani d . 1 . . C H43A .0074 1.0621 .8506 .081 Uiso calc R 1 . . H H43B .0723 1.0799 .7647 .081 Uiso calc R 1 . . H C44 -.0817(5) 1.0348(2) .7325(4) .071(2) Uani d . 1 . . C H44A -.1266 1.0080 .7632 .085 Uiso calc R 1 . . H H44B -.1352 1.0653 .7228 .085 Uiso calc R 1 . . H C45 -.0507(5) 1.0138(2) .6424(4) .0584(17) Uani d . 1 . . C H45A -.0134 1.0415 .6086 .070 Uiso calc R 1 . . H H45B -.1257 1.0024 .6078 .070 Uiso calc R 1 . . H C46 .0400(4) .96656(18) .6555(4) .0468(15) Uani d . 1 . . C H46A -.0014 .9374 .6828 .056 Uiso calc R 1 . . H H46B .0630 .9550 .5966 .056 Uiso calc R 1 . . H C51 .3940(4) .94834(19) .7992(4) .0453(15) Uani d . 1 . . C H51A .3586 .9624 .8532 .054 Uiso calc R 1 . . H C52 .4917(4) .9098(2) .8381(4) .0618(18) Uani d . 1 . . C H52A .5377 .8964 .7895 .074 Uiso calc R 1 . . H H52B .4515 .8801 .8649 .074 Uiso calc R 1 . . H C53 .5823(5) .9357(2) .9108(4) .075(2) Uani d . 1 . . C H53A .5383 .9457 .9626 .090 Uiso calc R 1 . . H H53B .6461 .9106 .9311 .090 Uiso calc R 1 . . H C54 .6400(5) .9832(3) .8734(5) .084(2) Uani d . 1 . . C H54A .6927 .9723 .8268 .101 Uiso calc R 1 . . H H54B .6916 1.0003 .9213 .101 Uiso calc R 1 . . H C55 .5461(5) 1.0220(2) .8335(4) .080(2) Uani d . 1 . . C H55A .5885 1.0512 .8069 .096 Uiso calc R 1 . . H H55B .4998 1.0361 .8814 .096 Uiso calc R 1 . . H C56 .4549(4) .9965(2) .7597(4) .0534(17) Uani d . 1 . . C H56A .3921 1.0219 .7388 .064 Uiso calc R 1 . . H H56B .4991 .9859 .7082 .064 Uiso calc R 1 . . H C61 .3020(4) .90969(19) .6140(3) .0400(14) Uani d . 1 . . C H61A .2361 .8879 .5840 .048 Uiso calc R 1 . . H C62 .3142(5) .9565(2) .5515(4) .0559(18) Uani d . 1 . . C H62A .3821 .9787 .5755 .067 Uiso calc R 1 . . H H62B .2391 .9774 .5493 .067 Uiso calc R 1 . . H C63 .3380(4) .9385(2) .4537(4) .0588(18) Uani d . 1 . . C H63A .2671 .9187 .4279 .071 Uiso calc R 1 . . H H63B .3477 .9693 .4161 .071 Uiso calc R 1 . . H C64 .4523(5) .9044(2) .4537(4) .0595(18) Uani d . 1 . . C H64A .5247 .9256 .4717 .071 Uiso calc R 1 . . H H64B .4605 .8915 .3928 .071 Uiso calc R 1 . . H C65 .4465(5) .8581(2) .5177(4) .0556(17) Uani d . 1 . . C H65A .3813 .8343 .4948 .067 Uiso calc R 1 . . H H65B .5240 .8390 .5202 .067 Uiso calc R 1 . . H C66 .4222(4) .8757(2) .6119(3) .0494(16) Uani d . 1 . . C H66A .4922 .8962 .6373 .059 Uiso calc R 1 . . H H66B .4150 .8448 .6499 .059 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 Mo .0288(2) .0359(2) .0443(3) -.0014(3) .00473(19) .0030(3) P1 .0262(7) .0346(8) .0436(9) -.0002(7) .0072(7) .0019(7) P2 .0323(8) .0343(9) .0501(10) .0008(7) .0044(7) .0014(8) O1 .068(3) .072(3) .143(5) .016(3) .052(3) -.010(3) O2 .106(4) .116(4) .060(3) -.029(3) -.001(3) -.016(3) O3 .081(3) .073(3) .078(3) -.009(3) .020(3) .025(3) O4 .037(2) .062(3) .111(4) .010(2) .008(2) .012(3) C1 .038(3) .040(4) .077(5) .000(3) .005(3) -.009(3) C2 .039(3) .063(4) .054(4) .009(3) .013(3) .016(4) C3 .048(4) .055(4) .038(4) .005(3) .008(3) .005(3) C4 .046(4) .031(4) .089(5) -.013(3) .007(4) -.005(3) C11 .027(3) .042(3) .039(3) .002(2) .010(2) .010(3) C12 .034(3) .040(3) .063(4) -.004(3) .007(3) .006(3) C13 .076(4) .039(4) .066(4) .006(3) .000(4) .007(3) C14 .062(4) .070(5) .078(5) .025(4) .015(4) .007(4) C15 .052(4) .053(4) .061(4) .017(3) .025(3) .015(3) C16 .032(3) .049(4) .046(4) -.001(3) .004(3) .014(3) C21 .038(3) .041(3) .046(4) -.005(3) .009(3) -.002(3) C22 .037(3) .060(4) .062(4) -.016(3) .018(3) -.006(3) C23 .077(5) .075(5) .117(6) -.041(4) .055(4) -.039(5) C24 .054(4) .105(6) .090(6) -.049(4) .029(4) -.030(5) C25 .049(4) .089(5) .061(4) -.024(4) .025(3) -.014(4) C26 .043(3) .068(4) .062(4) -.016(3) .021(3) -.007(4) C31 .024(3) .031(3) .039(3) -.004(2) .003(2) .001(2) C32 .033(3) .041(4) .054(4) -.003(3) .003(3) -.003(3) C33 .036(3) .043(4) .058(4) .014(3) .003(3) .002(3) C34 .037(3) .048(4) .060(4) .004(3) -.006(3) .009(3) C35 .047(3) .048(3) .048(4) .001(3) -.003(3) -.019(3) C36 .037(3) .036(3) .047(4) .009(3) .010(3) .012(3) C41 .031(3) .036(3) .054(4) -.006(3) -.002(3) .003(3) C42 .035(3) .036(3) .072(4) -.001(3) .007(3) -.004(3) C43 .074(5) .036(4) .093(6) .005(3) .011(4) -.012(4) C44 .053(4) .042(4) .117(6) .009(3) .010(4) -.011(4) C45 .050(4) .047(4) .078(5) .014(3) .004(3) -.009(4) C46 .042(3) .029(3) .068(4) .001(3) -.006(3) -.004(3) C51 .046(3) .035(3) .054(4) .006(3) -.007(3) .001(3) C52 .034(3) .058(4) .093(5) -.002(3) .002(3) .013(4) C53 .043(4) .091(6) .087(5) -.006(4) -.016(4) .009(5) C54 .057(4) .082(5) .112(7) -.034(4) -.008(4) -.003(5) C55 .055(4) .055(5) .126(7) -.029(4) -.021(4) .002(4) C56 .029(3) .059(4) .072(5) -.006(3) .004(3) .000(4) C61 .033(3) .037(3) .051(4) -.006(3) .004(3) .002(3) C62 .046(4) .055(4) .066(5) .013(3) .004(3) .017(4) C63 .044(4) .078(5) .054(4) .015(3) .007(3) .007(4) C64 .048(4) .074(5) .058(4) .017(3) .010(3) -.007(4) C65 .048(4) .063(5) .058(4) .001(3) .019(3) -.008(3) C66 .045(3) .042(4) .063(4) .005(3) .013(3) .011(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 Mo C2 . 1.921(6) yes Mo C3 . 1.927(6) yes Mo C1 . 2.039(5) yes Mo C4 . 2.042(6) yes Mo P2 . 2.6529(16) yes Mo P1 . 2.6569(17) yes P1 C11 . 1.855(5) no P1 C31 . 1.872(4) no P1 C21 . 1.882(5) no P2 C61 . 1.845(5) no P2 C41 . 1.876(5) no P2 C51 . 1.882(5) no O1 C1 . 1.123(6) yes O2 C2 . 1.211(6) yes O3 C3 . 1.159(6) yes O4 C4 . 1.143(6) yes C11 C12 . 1.524(6) no C11 C16 . 1.537(6) no C12 C13 . 1.528(6) no C13 C14 . 1.505(6) no C14 C15 . 1.506(6) no C15 C16 . 1.502(6) no C21 C26 . 1.502(6) no C21 C22 . 1.526(6) no C22 C23 . 1.518(6) no C23 C24 . 1.505(7) no C24 C25 . 1.495(6) no C25 C26 . 1.562(6) no C31 C36 . 1.528(6) no C31 C32 . 1.528(5) no C32 C33 . 1.503(6) no C33 C34 . 1.507(6) no C34 C35 . 1.522(6) no C35 C36 . 1.513(6) no C41 C46 . 1.499(5) no C41 C42 . 1.553(6) no C42 C43 . 1.551(6) no C43 C44 . 1.512(6) no C44 C45 . 1.498(7) no C45 C46 . 1.550(6) no C51 C52 . 1.520(6) no C51 C56 . 1.525(6) no C52 C53 . 1.543(6) no C53 C54 . 1.482(7) no C54 C55 . 1.502(7) no C55 C56 . 1.554(6) no C61 C62 . 1.516(6) no C61 C66 . 1.566(6) no C62 C63 . 1.559(6) no C63 C64 . 1.511(6) no C64 C65 . 1.512(6) no C65 C66 . 1.507(6) no C11 H11A . .9800 no C12 H12A . .9700 no C12 H12B . .9700 no C13 H13A . .9700 no C13 H13B . .9700 no C14 H14A . .9700 no C14 H14B . .9700 no C15 H15A . .9700 no C15 H15B . .9700 no C16 H16A . .9700 no C16 H16B . .9700 no C21 H21A . .9800 no C22 H22A . .9700 no C22 H22B . .9700 no C23 H23A . .9700 no C23 H23B . .9700 no C24 H24A . .9700 no C24 H24B . .9700 no C25 H25A . .9700 no C25 H25B . .9700 no C26 H26A . .9700 no C26 H26B . .9700 no C31 H31A . .9800 no C32 H32A . .9700 no C32 H32B . .9700 no C33 H33A . .9700 no C33 H33B . .9700 no C34 H34A . .9700 no C34 H34B . .9700 no C35 H35A . .9700 no C35 H35B . .9700 no C36 H36A . .9700 no C36 H36B . .9700 no C41 H41A . .9800 no C42 H42A . .9700 no C42 H42B . .9700 no C43 H43A . .9700 no C43 H43B . .9700 no C44 H44A . .9700 no C44 H44B . .9700 no C45 H45A . .9700 no C45 H45B . .9700 no C46 H46A . .9700 no C46 H46B . .9700 no C51 H51A . .9800 no C52 H52A . .9700 no C52 H52B . .9700 no C53 H53A . .9700 no C53 H53B . .9700 no C54 H54A . .9700 no C54 H54B . .9700 no C55 H55A . .9700 no C55 H55B . .9700 no C56 H56A . .9700 no C56 H56B . .9700 no C61 H61A . .9800 no C62 H62A . .9700 no C62 H62B . .9700 no C63 H63A . .9700 no C63 H63B . .9700 no C64 H64A . .9700 no C64 H64B . .9700 no C65 H65A . .9700 no C65 H65B . .9700 no C66 H66A . .9700 no C66 H66B . .9700 no _cod_database_code 2011601