#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011602.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_2011602 _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 'C23 H33 Mo O5 P' _chemical_formula_sum 'C23 H33 Mo O5 P' _chemical_formula_iupac '[Mo (C18 H33 P) (C O)5]' _chemical_formula_weight 516.40 _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 11.785(3) _cell_length_b 16.760(7) _cell_length_c 12.779(4) _cell_angle_alpha 90.00 _cell_angle_beta 92.15(2) _cell_angle_gamma 90.00 _cell_volume 2522.3(14) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.360 _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 .12595(4) .80324(3) .93431(3) .04578(15) Uani d . 1 . . Mo P .13190(10) .84953(7) .74092(9) .0380(3) Uani d . 1 . . P O1 .3066(4) .9354(3) 1.0056(3) .0901(14) Uani d . 1 . . O O2 -.0694(4) .6776(3) .8803(4) .1133(18) Uani d . 1 . . O O3 -.0706(4) .9186(3) 1.0032(3) .0866(14) Uani d . 1 . . O O4 .3236(3) .6769(2) .9129(3) .0861(14) Uani d . 1 . . O O5 .1302(5) .7478(3) 1.1679(3) .1119(17) Uani d . 1 . . O C1 .2418(5) .8890(3) .9781(4) .0627(16) Uani d . 1 . . C C2 .0032(5) .7212(3) .8975(5) .0730(18) Uani d . 1 . . C C3 .0018(5) .8786(4) .9732(4) .0642(17) Uani d . 1 . . C C4 .2511(5) .7228(3) .9147(4) .0572(16) Uani d . 1 . . C C5 .1272(5) .7669(3) 1.0811(5) .0700(17) Uani d . 1 . . C C11 .1080(12) .7660(8) .6442(10) .041(4) Uani d PDU .638(13) A 1 C H11A .0329 .7432 .6557 .049 Uiso calc PR .638(13) A 1 H C12 .1970(10) .6981(5) .6598(6) .053(3) Uani d PDU .638(13) A 1 C H12A .2055 .6837 .7332 .063 Uiso calc PR .638(13) A 1 H H12B .2703 .7149 .6355 .063 Uiso calc PR .638(13) A 1 H C13 .1499(6) .6254(3) .5931(4) .087(2) Uani d DU 1 . . C H13A .1941 .5777 .6084 .105 Uiso calc PR .638(13) A 1 H H13B .0712 .6150 .6080 .105 Uiso calc PR .638(13) A 1 H H13A' .2322 .6286 .5971 .105 Uiso calc PR .362(13) A 2 H H13B' .1275 .5719 .6123 .105 Uiso calc PR .362(13) A 2 H C14 .1613(14) .6509(10) .4757(9) .075(5) Uani d PDU .638(13) A 1 C H14A .2371 .6704 .4632 .090 Uiso calc PR .638(13) A 1 H H14B .1442 .6066 .4287 .090 Uiso calc PR .638(13) A 1 H C15 .0737(12) .7169(6) .4619(8) .060(3) Uani d PDU .638(13) A 1 C H15A .0006 .6983 .4843 .072 Uiso calc PR .638(13) A 1 H H15B .0657 .7316 .3885 .072 Uiso calc PR .638(13) A 1 H C16 .1116(5) .7903(3) .5275(3) .0593(15) Uani d DU 1 . . C H16A .0609 .8349 .5131 .071 Uiso calc PR .638(13) A 1 H H16B .1880 .8061 .5105 .071 Uiso calc PR .638(13) A 1 H H16A' .0295 .7938 .5223 .071 Uiso calc PR .362(13) A 2 H H16B' .1422 .8420 .5091 .071 Uiso calc PR .362(13) A 2 H C11A .1493(19) .7700(15) .6414(15) .032(6) Uani d PD .362(13) A 2 C H11A' .2312 .7604 .6399 .038 Uiso calc PR .362(13) A 2 H C12A .097(2) .6890(9) .6689(11) .082(8) Uani d PD .362(13) A 2 C H12A' .0146 .6908 .6582 .099 Uiso calc PR .362(13) A 2 H H12B' .1144 .6755 .7415 .099 Uiso calc PR .362(13) A 2 H C14A .104(2) .6457(15) .4812(17) .072(9) Uani d PD .362(13) A 2 C H14A' .1276 .6051 .4323 .087 Uiso calc PR .362(13) A 2 H H14B' .0218 .6475 .4794 .087 Uiso calc PR .362(13) A 2 H C15A .152(2) .7275(9) .4500(13) .073(7) Uani d PD .362(13) A 2 C H15A' .2343 .7256 .4517 .088 Uiso calc PR .362(13) A 2 H H15B' .1255 .7411 .3795 .088 Uiso calc PR .362(13) A 2 H C21 .0165(4) .9174(3) .6952(4) .0418(12) Uani d . 1 . . C H21A .0277 .9272 .6207 .050 Uiso calc R 1 . . H C22 -.1015(4) .8805(3) .7029(4) .0578(15) Uani d . 1 . . C H22A -.1050 .8311 .6635 .069 Uiso calc R 1 . . H H22B -.1151 .8681 .7756 .069 Uiso calc R 1 . . H C23 -.1931(5) .9370(4) .6609(5) .0768(18) Uani d . 1 . . C H23A -.2670 .9132 .6704 .092 Uiso calc R 1 . . H H23B -.1843 .9447 .5864 .092 Uiso calc R 1 . . H C24 -.1876(5) 1.0174(4) .7156(5) .096(2) Uani d . 1 . . C H24A -.2442 1.0529 .6840 .115 Uiso calc R 1 . . H H24B -.2042 1.0108 .7889 .115 Uiso calc R 1 . . H C25 -.0715(5) 1.0534(3) .7068(5) .0788(19) Uani d . 1 . . C H25A -.0682 1.1034 .7450 .095 Uiso calc R 1 . . H H25B -.0586 1.0649 .6338 .095 Uiso calc R 1 . . H C26 .0218(4) .9984(3) .7494(4) .0546(14) Uani d . 1 . . C H26A .0138 .9912 .8241 .066 Uiso calc R 1 . . H H26B .0952 1.0228 .7388 .066 Uiso calc R 1 . . H C31 .2607(4) .9091(3) .7170(3) .0392(12) Uani d . 1 . . C H31A .2610 .9511 .7704 .047 Uiso calc R 1 . . H C32 .3713(4) .8638(3) .7377(4) .0506(14) Uani d . 1 . . C H32A .3808 .8245 .6830 .061 Uiso calc R 1 . . H H32B .3684 .8359 .8040 .061 Uiso calc R 1 . . H C33 .4732(4) .9214(3) .7409(4) .0588(15) Uani d . 1 . . C H33A .4676 .9574 .7999 .071 Uiso calc R 1 . . H H33B .5431 .8912 .7503 .071 Uiso calc R 1 . . H C34 .4764(4) .9698(3) .6396(4) .0629(16) Uani d . 1 . . C H34A .5382 1.0080 .6451 .075 Uiso calc R 1 . . H H34B .4909 .9343 .5817 .075 Uiso calc R 1 . . H C35 .3670(4) 1.0132(3) .6176(4) .0594(15) Uani d . 1 . . C H35A .3707 1.0417 .5518 .071 Uiso calc R 1 . . H H35B .3553 1.0520 .6726 .071 Uiso calc R 1 . . H C36 .2672(4) .9541(3) .6120(4) .0562(15) Uani d . 1 . . C H36A .2776 .9163 .5557 .067 Uiso calc R 1 . . H H36B .1968 .9827 .5975 .067 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 .0568(3) .0436(3) .0369(2) -.0042(3) .00034(18) .0040(3) P .0389(8) .0402(7) .0345(7) .0026(6) -.0035(6) .0023(6) O1 .101(4) .078(3) .090(3) -.029(3) -.016(3) -.009(3) O2 .081(3) .074(4) .184(5) -.029(3) -.008(3) -.007(3) O3 .079(3) .093(3) .088(3) .012(3) .017(3) -.017(3) O4 .074(3) .072(3) .111(4) .012(2) -.008(3) .004(3) O5 .195(5) .091(3) .049(3) .002(3) .007(3) .024(3) C1 .083(5) .056(4) .049(3) .001(4) -.007(3) .012(3) C2 .074(5) .048(4) .098(5) -.001(3) .010(4) .009(3) C3 .072(4) .075(5) .047(3) -.018(4) .016(3) -.004(3) C4 .059(4) .063(4) .049(3) -.010(3) -.006(3) -.004(3) C5 .097(5) .055(4) .058(4) .006(3) .009(3) .007(3) C11 .043(8) .034(6) .044(6) .006(6) -.011(5) -.002(4) C12 .069(7) .046(5) .042(4) .012(6) -.018(4) -.003(5) C13 .164(7) .044(4) .050(4) .011(4) -.023(4) -.008(3) C14 .085(12) .086(11) .052(7) .008(9) -.027(7) -.029(7) C15 .081(7) .056(7) .041(5) .006(5) -.019(5) -.010(4) C16 .089(4) .052(3) .035(3) .009(3) -.020(3) -.001(3) C11A .016(11) .052(13) .027(9) -.003(9) -.001(7) .012(7) C12A .12(2) .081(15) .044(9) -.048(14) -.011(10) .018(10) C14A .069(18) .068(17) .077(15) -.021(16) -.028(13) -.010(11) C15A .083(17) .094(17) .044(10) -.009(13) .016(11) .040(10) C21 .040(3) .041(3) .044(3) .011(3) -.004(2) .001(2) C22 .034(3) .066(4) .073(4) .006(3) -.007(3) -.003(3) C23 .044(4) .081(5) .104(5) .009(3) -.008(3) .003(4) C24 .063(5) .112(6) .111(6) .036(5) -.001(4) .006(5) C25 .082(5) .051(4) .103(5) .026(4) -.004(4) -.001(3) C26 .056(4) .051(3) .056(3) .006(3) -.006(3) .003(3) C31 .037(3) .044(3) .036(3) .001(2) -.001(2) .006(2) C32 .039(3) .057(3) .056(3) .006(3) .006(2) .021(3) C33 .038(3) .069(4) .070(4) .008(3) .004(3) .015(3) C34 .047(4) .076(4) .066(4) -.004(3) .008(3) .019(3) C35 .047(3) .064(4) .067(4) -.006(3) -.003(3) .026(3) C36 .053(4) .069(4) .047(3) -.001(3) -.002(3) .016(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 C5 . 1.972(6) yes Mo C3 . 2.009(7) yes Mo C4 . 2.020(6) yes Mo C2 . 2.038(7) yes Mo C1 . 2.046(7) yes Mo P . 2.5938(14) yes P C21 . 1.851(4) no P C31 . 1.851(4) no P C11A . 1.86(3) no P C11 . 1.882(16) no O1 C1 . 1.136(6) yes O2 C2 . 1.140(6) yes O3 C3 . 1.163(6) yes O4 C4 . 1.151(6) yes O5 C5 . 1.154(6) no C11 C16 . 1.548(12) no C11 C12 . 1.555(13) no C12 C13 . 1.576(9) no C13 C14A . 1.548(17) no C13 C14 . 1.570(12) no C13 C12A . 1.587(16) no C14 C15 . 1.520(13) no C15 C16 . 1.546(9) no C16 C15A . 1.534(15) no C16 C11A . 1.544(16) no C11A C12A . 1.539(17) no C14A C15A . 1.539(17) no C21 C26 . 1.525(6) no C21 C22 . 1.528(6) no C22 C23 . 1.518(7) no C23 C24 . 1.520(8) no C24 C25 . 1.503(8) no C25 C26 . 1.520(7) no C31 C32 . 1.524(6) no C31 C36 . 1.543(6) no C32 C33 . 1.540(6) no C33 C34 . 1.529(6) no C34 C35 . 1.498(6) no C35 C36 . 1.538(6) no C11 H11A . .98 no C12 H12A . .97 no C12 H12B . .97 no C13 H13A . .97 no C13 H13B . .97 no C14 H14A . .97 no C14 H14B . .97 no C15 H15A . .97 no C15 H15B . .97 no C16 H16A . .97 no C16 H16B . .97 no C11A H11A' . .98 no C12A H12A' . .97 no C12A H12B' . .97 no C14A H14A' . .97 no C14A H14B' . .97 no C15A H15A' . .97 no C15A H15B' . .97 no C21 H21A . .98 no C22 H22A . .97 no C22 H22B . .97 no C23 H23A . .97 no C23 H23B . .97 no C24 H24A . .97 no C24 H24B . .97 no C25 H25A . .97 no C25 H25B . .97 no C26 H26A . .97 no C26 H26B . .97 no C31 H31A . .98 no C32 H32A . .97 no C32 H32B . .97 no C33 H33A . .97 no C33 H33B . .97 no C34 H34A . .97 no C34 H34B . .97 no C35 H35A . .97 no C35 H35B . .97 no C36 H36A . .97 no C36 H36B . .97 no