#------------------------------------------------------------------------------ #$Date: 2014-07-23 10:49:31 +0100 (Wed, 23 Jul 2014) $ #$Revision: 120677 $ #$URL: svn://www.crystallography.net/cod/cif/4/06/04/4060420.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_4060420 _journal_name_full 'Organometallics' _journal_year 2005 _chemical_formula_sum 'C41.5 H52 N2 P2 Si2 Yb' _[local]_cod_chemical_formula_sum_orig 'C41.50 H52 N2 P2 Si2 Yb' _chemical_formula_weight 870.01 _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 9.377(2) _cell_length_b 9.508(2) _cell_length_c 22.703(5) _cell_angle_alpha 93.493(4) _cell_angle_beta 92.759(4) _cell_angle_gamma 99.268(4) _cell_volume 1990.6(7) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 1.451 _diffrn_ambient_temperature 173(2) loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Yb Yb 0.538462(10) 0.778087(10) 0.743355(4) 0.01859(3) Uani 1 1 d . . . P1 P 0.77058(6) 0.88181(6) 0.65951(2) 0.01737(10) Uani 1 1 d . . . P2 P 0.82934(6) 0.95171(6) 0.79424(2) 0.01722(10) Uani 1 1 d . . . Si1 Si 0.51058(8) 1.04211(8) 0.63937(3) 0.02478(14) Uani 1 1 d . . . Si2 Si 0.61479(7) 1.03354(8) 0.87653(3) 0.02403(13) Uani 1 1 d . . . N1 N 0.6111(2) 0.9179(2) 0.66369(8) 0.0195(4) Uani 1 1 d . . . N2 N 0.6655(2) 0.9563(2) 0.81090(8) 0.0186(4) Uani 1 1 d . . . C1 C 0.5296(3) 0.5098(3) 0.72393(15) 0.0375(6) Uani 1 1 d . . . H1 H 0.5991 0.4536 0.7114 0.045 Uiso 1 1 calc R . . C2 C 0.4456(4) 0.5478(3) 0.67644(14) 0.0390(7) Uani 1 1 d . . . H2 H 0.4663 0.5051 0.6396 0.047 Uiso 1 1 calc R . . C3 C 0.3381(3) 0.6341(3) 0.67048(14) 0.0394(7) Uani 1 1 d . . . H3 H 0.3019 0.6345 0.6307 0.047 Uiso 1 1 calc R . . C4 C 0.2719(3) 0.7195(3) 0.70945(16) 0.0406(7) Uani 1 1 d . . . H4 H 0.2087 0.7722 0.6896 0.049 Uiso 1 1 calc R . . C5 C 0.2769(3) 0.7456(3) 0.77120(17) 0.0423(8) Uani 1 1 d . . . H5 H 0.2157 0.8109 0.7836 0.051 Uiso 1 1 calc R . . C6 C 0.3521(4) 0.6969(3) 0.81849(15) 0.0423(7) Uani 1 1 d . . . H6 H 0.3241 0.7312 0.8556 0.051 Uiso 1 1 calc R . . C7 C 0.4583(4) 0.6101(3) 0.82469(14) 0.0420(7) Uani 1 1 d . . . H7 H 0.4847 0.5994 0.8649 0.050 Uiso 1 1 calc R . . C8 C 0.5349(3) 0.5354(3) 0.78554(15) 0.0398(7) Uani 1 1 d . . . H8 H 0.6067 0.4922 0.8052 0.048 Uiso 1 1 calc R . . C9 C 0.8268(2) 0.8411(2) 0.72964(10) 0.0188(4) Uani 1 1 d . . . H9 H 0.8829 0.7604 0.7317 0.023 Uiso 1 1 calc R . . C10 C 0.7792(3) 0.7220(3) 0.61218(10) 0.0225(4) Uani 1 1 d . . . C11 C 0.8968(3) 0.6495(3) 0.61826(12) 0.0333(6) Uani 1 1 d . . . H11 H 0.9700 0.6808 0.6488 0.040 Uiso 1 1 calc R . . C12 C 0.9077(4) 0.5325(3) 0.58028(15) 0.0445(8) Uani 1 1 d . . . H12 H 0.9868 0.4825 0.5855 0.053 Uiso 1 1 calc R . . C13 C 0.8050(4) 0.4886(3) 0.53526(14) 0.0441(8) Uani 1 1 d . . . H13 H 0.8134 0.4091 0.5090 0.053 Uiso 1 1 calc R . . C14 C 0.6893(4) 0.5601(4) 0.52809(14) 0.0432(8) Uani 1 1 d . . . H14 H 0.6187 0.5301 0.4965 0.052 Uiso 1 1 calc R . . C15 C 0.6747(3) 0.6757(3) 0.56672(12) 0.0330(6) Uani 1 1 d . . . H15 H 0.5934 0.7229 0.5620 0.040 Uiso 1 1 calc R . . C16 C 0.8888(3) 1.0131(2) 0.62145(10) 0.0211(4) Uani 1 1 d . . . C17 C 0.8507(3) 1.0314(3) 0.56237(11) 0.0301(5) Uani 1 1 d . . . H17 H 0.7659 0.9755 0.5434 0.036 Uiso 1 1 calc R . . C18 C 0.9359(3) 1.1306(3) 0.53141(13) 0.0356(6) Uani 1 1 d . . . H18 H 0.9094 1.1424 0.4913 0.043 Uiso 1 1 calc R . . C19 C 1.0591(3) 1.2124(3) 0.55845(14) 0.0357(6) Uani 1 1 d . . . H19 H 1.1165 1.2813 0.5372 0.043 Uiso 1 1 calc R . . C20 C 1.0991(3) 1.1943(3) 0.61643(14) 0.0370(6) Uani 1 1 d . . . H20 H 1.1839 1.2507 0.6351 0.044 Uiso 1 1 calc R . . C21 C 1.0148(3) 1.0930(3) 0.64765(12) 0.0294(5) Uani 1 1 d . . . H21 H 1.0441 1.0788 0.6872 0.035 Uiso 1 1 calc R . . C22 C 0.9298(2) 0.8700(3) 0.84982(10) 0.0230(4) Uani 1 1 d . . . C23 C 0.9147(3) 0.7215(3) 0.84808(11) 0.0301(5) Uani 1 1 d . . . H23 H 0.8609 0.6657 0.8158 0.036 Uiso 1 1 calc R . . C24 C 0.9771(4) 0.6540(4) 0.89277(13) 0.0407(7) Uani 1 1 d . . . H24 H 0.9668 0.5527 0.8908 0.049 Uiso 1 1 calc R . . C25 C 1.0546(4) 0.7348(4) 0.94034(13) 0.0446(8) Uani 1 1 d . . . H25 H 1.0966 0.6888 0.9712 0.054 Uiso 1 1 calc R . . C26 C 1.0706(3) 0.8820(4) 0.94288(13) 0.0410(7) Uani 1 1 d . . . H26 H 1.1245 0.9370 0.9753 0.049 Uiso 1 1 calc R . . C27 C 1.0079(3) 0.9504(3) 0.89798(12) 0.0317(6) Uani 1 1 d . . . H27 H 1.0183 1.0517 0.9002 0.038 Uiso 1 1 calc R . . C28 C 0.9249(3) 1.1314(3) 0.78761(11) 0.0236(5) Uani 1 1 d . . . C29 C 1.0757(3) 1.1684(3) 0.79619(13) 0.0307(5) Uani 1 1 d . . . H29 H 1.1314 1.1011 0.8104 0.037 Uiso 1 1 calc R . . C30 C 1.1438(3) 1.3039(3) 0.78387(15) 0.0404(7) Uani 1 1 d . . . H30 H 1.2458 1.3292 0.7904 0.049 Uiso 1 1 calc R . . C31 C 1.0643(4) 1.4011(3) 0.76230(16) 0.0452(8) Uani 1 1 d . . . H31 H 1.1114 1.4931 0.7537 0.054 Uiso 1 1 calc R . . C32 C 0.9149(4) 1.3647(3) 0.75311(16) 0.0407(7) Uani 1 1 d . . . H32 H 0.8602 1.4318 0.7380 0.049 Uiso 1 1 calc R . . C33 C 0.8454(3) 1.2307(3) 0.76588(12) 0.0289(5) Uani 1 1 d . . . H33 H 0.7432 1.2066 0.7597 0.035 Uiso 1 1 calc R . . C34 C 0.3774(4) 0.9599(4) 0.57801(13) 0.0451(8) Uani 1 1 d . . . H34A H 0.4294 0.9269 0.5448 0.068 Uiso 1 1 calc R . . H34B H 0.3200 1.0310 0.5651 0.068 Uiso 1 1 calc R . . H34C H 0.3131 0.8786 0.5920 0.068 Uiso 1 1 calc R . . C35 C 0.6135(4) 1.2085(3) 0.61334(14) 0.0422(7) Uani 1 1 d . . . H35A H 0.6985 1.2422 0.6403 0.063 Uiso 1 1 calc R . . H35B H 0.5514 1.2821 0.6124 0.063 Uiso 1 1 calc R . . H35C H 0.6448 1.1889 0.5735 0.063 Uiso 1 1 calc R . . C36 C 0.4119(3) 1.1001(3) 0.70373(12) 0.0304(5) Uani 1 1 d . . . H36A H 0.3341 1.0229 0.7117 0.046 Uiso 1 1 calc R . . H36B H 0.3705 1.1851 0.6946 0.046 Uiso 1 1 calc R . . H36C H 0.4794 1.1227 0.7386 0.046 Uiso 1 1 calc R . . C37 C 0.6169(4) 0.9081(4) 0.93680(12) 0.0388(7) Uani 1 1 d . . . H37A H 0.5359 0.8290 0.9294 0.058 Uiso 1 1 calc R . . H37B H 0.6077 0.9592 0.9749 0.058 Uiso 1 1 calc R . . H37C H 0.7083 0.8705 0.9377 0.058 Uiso 1 1 calc R . . C38 C 0.4301(3) 1.0797(3) 0.86628(13) 0.0348(6) Uani 1 1 d . . . H38A H 0.4331 1.1597 0.8409 0.052 Uiso 1 1 calc R . . H38B H 0.3961 1.1070 0.9048 0.052 Uiso 1 1 calc R . . H38C H 0.3640 0.9968 0.8478 0.052 Uiso 1 1 calc R . . C39 C 0.7351(3) 1.2042(3) 0.90418(13) 0.0365(6) Uani 1 1 d . . . H39A H 0.8348 1.1867 0.9100 0.055 Uiso 1 1 calc R . . H39B H 0.7021 1.2391 0.9418 0.055 Uiso 1 1 calc R . . H39C H 0.7312 1.2758 0.8752 0.055 Uiso 1 1 calc R . . C100 C 0.2424(8) 0.3817(8) 0.9497(3) 0.0835(19) Uiso 0.75 1 d P . . C101 C 0.3113(10) 0.4710(10) 0.9815(4) 0.099(2) Uiso 0.75 1 d P . . C102 C 0.4281(9) 0.4123(9) 0.9668(4) 0.0576(19) Uiso 0.50 1 d P . . C103 C 0.5195(8) 0.5322(7) 1.0067(3) 0.0461(16) Uiso 0.50 1 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Yb 0.01575(5) 0.01877(5) 0.01998(5) 0.00202(3) 0.00159(3) -0.00140(3) P1 0.0173(3) 0.0182(3) 0.0172(2) 0.00233(19) 0.00319(19) 0.0039(2) P2 0.0138(2) 0.0182(3) 0.0193(2) 0.00001(19) 0.00049(19) 0.00205(19) Si1 0.0290(3) 0.0285(3) 0.0204(3) 0.0053(2) 0.0034(2) 0.0138(3) Si2 0.0215(3) 0.0312(4) 0.0197(3) -0.0026(2) 0.0023(2) 0.0067(3) N1 0.0167(8) 0.0219(9) 0.0213(9) 0.0038(7) 0.0036(7) 0.0055(7) N2 0.0158(8) 0.0198(9) 0.0194(8) -0.0014(7) 0.0007(7) 0.0017(7) C1 0.0327(14) 0.0193(12) 0.0598(19) 0.0007(12) 0.0079(13) 0.0009(10) C2 0.0458(17) 0.0277(14) 0.0372(15) -0.0076(11) 0.0074(13) -0.0106(12) C3 0.0388(16) 0.0350(15) 0.0370(15) 0.0036(12) -0.0114(12) -0.0125(12) C4 0.0198(12) 0.0301(14) 0.068(2) 0.0075(14) -0.0108(13) -0.0051(10) C5 0.0213(13) 0.0287(14) 0.075(2) -0.0027(14) 0.0182(14) -0.0042(11) C6 0.0394(16) 0.0376(16) 0.0441(16) -0.0025(13) 0.0197(13) -0.0139(13) C7 0.0494(18) 0.0386(16) 0.0324(14) 0.0138(12) 0.0030(13) -0.0139(14) C8 0.0372(15) 0.0235(13) 0.0570(19) 0.0160(13) -0.0068(13) -0.0024(11) C9 0.0197(10) 0.0167(10) 0.0204(10) 0.0024(8) 0.0025(8) 0.0037(8) C10 0.0234(11) 0.0219(11) 0.0223(10) 0.0009(8) 0.0071(8) 0.0021(9) C11 0.0398(15) 0.0313(14) 0.0319(13) -0.0007(11) 0.0040(11) 0.0157(12) C12 0.065(2) 0.0323(15) 0.0430(17) 0.0000(13) 0.0157(15) 0.0241(15) C13 0.067(2) 0.0250(14) 0.0393(16) -0.0044(11) 0.0287(15) -0.0005(14) C14 0.0412(17) 0.0469(18) 0.0336(15) -0.0146(13) 0.0116(12) -0.0130(14) C15 0.0264(13) 0.0420(16) 0.0280(12) -0.0071(11) 0.0050(10) 0.0007(11) C16 0.0236(11) 0.0197(10) 0.0220(10) 0.0040(8) 0.0099(8) 0.0061(8) C17 0.0350(14) 0.0328(14) 0.0236(11) 0.0063(10) 0.0066(10) 0.0055(11) C18 0.0448(16) 0.0386(15) 0.0292(13) 0.0145(11) 0.0166(12) 0.0153(13) C19 0.0361(15) 0.0298(14) 0.0473(16) 0.0181(12) 0.0237(12) 0.0121(11) C20 0.0261(13) 0.0369(15) 0.0485(17) 0.0124(13) 0.0114(12) 0.0000(11) C21 0.0220(11) 0.0347(14) 0.0323(13) 0.0093(11) 0.0062(10) 0.0032(10) C22 0.0177(10) 0.0317(12) 0.0205(10) -0.0004(9) 0.0000(8) 0.0080(9) C23 0.0351(14) 0.0305(13) 0.0249(11) 0.0022(10) -0.0050(10) 0.0083(11) C24 0.0528(19) 0.0403(16) 0.0331(14) 0.0082(12) -0.0051(13) 0.0200(14) C25 0.0469(18) 0.063(2) 0.0291(14) 0.0072(13) -0.0073(12) 0.0268(16) C26 0.0352(15) 0.061(2) 0.0271(13) -0.0055(13) -0.0123(11) 0.0167(14) C27 0.0271(13) 0.0403(15) 0.0275(12) -0.0054(11) -0.0056(10) 0.0100(11) C28 0.0185(11) 0.0202(11) 0.0300(12) -0.0027(9) 0.0038(9) -0.0021(8) C29 0.0189(11) 0.0292(13) 0.0417(14) -0.0037(11) 0.0021(10) -0.0007(10) C30 0.0263(13) 0.0340(15) 0.0554(19) -0.0079(13) 0.0076(12) -0.0093(11) C31 0.0436(18) 0.0238(14) 0.063(2) -0.0024(13) 0.0113(15) -0.0107(12) C32 0.0389(16) 0.0213(13) 0.062(2) 0.0046(13) 0.0098(14) 0.0018(11) C33 0.0231(12) 0.0221(12) 0.0406(14) 0.0017(10) 0.0045(10) 0.0006(9) C34 0.0524(19) 0.057(2) 0.0297(14) -0.0006(13) -0.0132(13) 0.0266(16) C35 0.061(2) 0.0323(15) 0.0412(16) 0.0136(12) 0.0232(14) 0.0217(14) C36 0.0307(13) 0.0361(14) 0.0288(12) 0.0045(10) 0.0061(10) 0.0163(11) C37 0.0440(17) 0.0517(18) 0.0219(12) 0.0049(12) 0.0047(11) 0.0101(14) C38 0.0260(13) 0.0459(17) 0.0335(14) -0.0072(12) 0.0050(10) 0.0118(12) C39 0.0325(14) 0.0416(16) 0.0337(14) -0.0151(12) -0.0002(11) 0.0075(12) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Yb N2 2.3451(19) . ? Yb N1 2.3712(19) . ? Yb C5 2.538(3) . ? Yb C4 2.543(3) . ? Yb C8 2.548(3) . ? Yb C1 2.550(3) . ? Yb C6 2.564(3) . ? Yb C7 2.575(3) . ? Yb C2 2.591(3) . ? Yb C3 2.596(3) . ? Yb C9 2.711(2) . ? Yb P1 3.0447(7) . ? P1 N1 1.593(2) . ? P1 C9 1.739(2) . ? P1 C16 1.819(2) . ? P1 C10 1.822(2) . ? P2 N2 1.607(2) . ? P2 C9 1.749(2) . ? P2 C28 1.816(2) . ? P2 C22 1.823(2) . ? Si1 N1 1.725(2) . ? Si1 C35 1.860(3) . ? Si1 C36 1.868(3) . ? Si1 C34 1.870(3) . ? Si2 N2 1.741(2) . ? Si2 C38 1.861(3) . ? Si2 C37 1.870(3) . ? Si2 C39 1.875(3) . ? C1 C8 1.402(5) . ? C1 C2 1.404(5) . ? C2 C3 1.405(5) . ? C3 C4 1.398(5) . ? C4 C5 1.406(5) . ? C5 C6 1.399(5) . ? C6 C7 1.399(5) . ? C7 C8 1.399(5) . ? C10 C15 1.388(3) . ? C10 C11 1.396(4) . ? C11 C12 1.386(4) . ? C12 C13 1.368(5) . ? C13 C14 1.378(5) . ? C14 C15 1.393(4) . ? C16 C21 1.384(4) . ? C16 C17 1.400(3) . ? C17 C18 1.384(4) . ? C18 C19 1.379(5) . ? C19 C20 1.380(4) . ? C20 C21 1.395(4) . ? C22 C23 1.394(4) . ? C22 C27 1.399(3) . ? C23 C24 1.388(3) . ? C24 C25 1.389(5) . ? C25 C26 1.381(5) . ? C26 C27 1.399(4) . ? C28 C33 1.392(4) . ? C28 C29 1.402(3) . ? C29 C30 1.393(4) . ? C30 C31 1.376(5) . ? C31 C32 1.390(5) . ? C32 C33 1.389(4) . ? C100 C101 1.166(11) . ? C100 C102 1.739(11) . ? C101 C102 1.354(12) . ? C101 C103 1.603(12) 2_667 ? C101 C103 1.991(12) . ? C102 C103 0.856(9) 2_667 ? C102 C103 1.529(12) . ? C103 C103 0.704(13) 2_667 ? C103 C102 0.856(9) 2_667 ? C103 C101 1.603(12) 2_667 ? _cod_database_code 4060420 _journal_paper_doi 10.1021/om0491138