#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012370.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_2012370 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1408 _journal_page_last 1409 _publ_section_title ; {N-[Dimethyl(\h^5^-1,2,5,7-tetramethylindenyl)silyl]cyclobutylamido-\kN}- (\h^4^-1,4-diphenyl-1,3-butadiene)titanium(II) ; _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 'Abboud, Khalil A.' 'Nickias, Peter N.' 'Chen, Eugene Y.-X.' _chemical_formula_moiety 'C35 H41 N Si Ti' _chemical_formula_sum 'C35 H41 N Si Ti' _chemical_formula_iupac '[Ti (C19 H27 N Si) (C16 H14)]' _chemical_formula_weight 551.68 _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 11.0726(6) _cell_length_b 20.5090(10) _cell_length_c 13.9311(8) _cell_angle_alpha 90.00 _cell_angle_beta 112.0200(10) _cell_angle_gamma 90.00 _cell_volume 2932.9(3) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 1.249 _diffrn_ambient_temperature 173(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 Ti .54291(4) .272935(19) .63494(3) .02444(11) Uani d . 1 . . Ti Si .53023(6) .19255(3) .79841(5) .02882(16) Uani d . 1 . . Si N1 .42767(17) .21588(8) .67538(13) .0254(4) Uani d . 1 . . N C1 .6683(2) .24417(11) .79705(16) .0281(5) Uani d . 1 . . C C2 .7466(2) .22813(12) .73696(17) .0341(6) Uani d . 1 . . C C3 .7827(2) .28541(13) .70004(18) .0365(6) Uani d . 1 . . C C4 .7465(3) .40900(13) .73082(19) .0430(7) Uani d . 1 . . C C5 .6883(3) .44781(13) .7797(2) .0459(7) Uani d . 1 . . C H5A .6986 .4937 .7767 .055 Uiso calc R 1 . . H C6 .6125(2) .42359(12) .83547(18) .0385(6) Uani d . 1 . . C C7 .6001(2) .35835(11) .84316(17) .0304(5) Uani d . 1 . . C H7A .5481 .3418 .8785 .037 Uiso calc R 1 . . H C8 .6640(2) .31427(11) .79906(15) .0271(5) Uani d . 1 . . C C9 .7346(2) .34012(12) .73911(17) .0321(5) Uani d . 1 . . C C10 .4731(3) .21363(16) .9048(2) .0404(7) Uani d . 1 . . C H10A .432(2) .2551(12) .8964(17) .032(7) Uiso d . 1 . . H H10B .416(3) .1807(14) .911(2) .067(9) Uiso d . 1 . . H H10C .551(3) .2130(13) .973(2) .071(9) Uiso d . 1 . . H C11 .5712(3) .10433(14) .8134(2) .0454(7) Uani d . 1 . . C H11A .566(3) .0842(13) .748(2) .058(8) Uiso d . 1 . . H H11B .509(3) .0803(13) .8317(19) .051(8) Uiso d . 1 . . H H11C .651(3) .0983(12) .867(2) .048(8) Uiso d . 1 . . H C12 .2939(2) .19578(11) .62254(16) .0278(5) Uani d . 1 . . C H12A .2614 .2139 .5507 .033 Uiso calc R 1 . . H C13 .2535(2) .12358(11) .61712(19) .0398(6) Uani d . 1 . . C H13A .2426 .1021 .5507 .048 Uiso calc R 1 . . H H13B .3094 .0972 .6768 .048 Uiso calc R 1 . . H C14 .1250(3) .14548(14) .6249(2) .0494(7) Uani d . 1 . . C H14A .0522 .1502 .5572 .059 Uiso calc R 1 . . H H14B .0986 .1190 .6733 .059 Uiso calc R 1 . . H C15 .1916(2) .20993(13) .6710(2) .0445(7) Uani d . 1 . . C H15A .2279 .2109 .7476 .053 Uiso calc R 1 . . H H15B .1375 .2490 .6422 .053 Uiso calc R 1 . . H C16 .7869(3) .16054(13) .7182(2) .0490(7) Uani d . 1 . . C H16A .8745 .1512 .7686 .074 Uiso calc R 1 . . H H16B .7871 .1580 .6480 .074 Uiso calc R 1 . . H H16C .7253 .1286 .7257 .074 Uiso calc R 1 . . H C17 .8739(3) .28722(15) .6413(2) .0578(9) Uani d . 1 . . C H17A .9638 .2927 .6904 .087 Uiso calc R 1 . . H H17B .8502 .3238 .5925 .087 Uiso calc R 1 . . H H17C .8665 .2463 .6032 .087 Uiso calc R 1 . . H C18 .8238(3) .43774(15) .6716(2) .0673(9) Uani d . 1 . . C H18A .8210 .4854 .6745 .101 Uiso calc R 1 . . H H18B .7861 .4234 .5993 .101 Uiso calc R 1 . . H H18C .9144 .4230 .7027 .101 Uiso calc R 1 . . H C19 .5455(3) .47112(13) .8818(2) .0532(8) Uani d . 1 . . C H19A .4977 .4470 .9171 .080 Uiso calc R 1 . . H H19B .4846 .4980 .8267 .080 Uiso calc R 1 . . H H19C .6108 .4992 .9317 .080 Uiso calc R 1 . . H C20 .5099(2) .23085(12) .48052(16) .0291(5) Uani d . 1 . . C H20 .422(2) .2268(10) .4684(16) .028(6) Uiso d . 1 . . H C21 .5469(2) .29640(12) .47512(17) .0318(6) Uani d . 1 . . C H21 .626(2) .3056(10) .4642(17) .035(6) Uiso d . 1 . . H C22 .4970(2) .35083(12) .50795(17) .0325(6) Uani d . 1 . . C H22 .548(2) .3904(11) .5134(16) .027(6) Uiso d . 1 . . H C23 .3999(2) .35019(12) .55152(16) .0290(5) Uani d . 1 . . C H23 .336(2) .3140(10) .5279(16) .029(6) Uiso d . 1 . . H C24 .5698(2) .17466(12) .44952(16) .0306(5) Uani d . 1 . . C C25 .5279(3) .11183(13) .45826(19) .0434(7) Uani d . 1 . . C H25A .4601 .1058 .4836 .052 Uiso calc R 1 . . H C26 .5828(3) .05788(13) .4310(2) .0512(7) Uani d . 1 . . C H26A .5530 .0155 .4386 .061 Uiso calc R 1 . . H C27 .6804(3) .06510(14) .3927(2) .0495(7) Uani d . 1 . . C H27A .7184 .0280 .3743 .059 Uiso calc R 1 . . H C28 .7218(3) .12687(13) .3816(2) .0480(7) Uani d . 1 . . C H28A .7884 .1326 .3549 .058 Uiso calc R 1 . . H C29 .6668(3) .18069(13) .40919(19) .0407(6) Uani d . 1 . . C H29A .6962 .2230 .4004 .049 Uiso calc R 1 . . H C30 .3498(2) .40971(11) .58318(16) .0304(5) Uani d . 1 . . C C31 .2370(3) .40653(13) .60537(19) .0419(6) Uani d . 1 . . C H31A .1963 .3655 .6030 .050 Uiso calc R 1 . . H C32 .1830(3) .46159(15) .6307(2) .0502(7) Uani d . 1 . . C H32A .1051 .4581 .6440 .060 Uiso calc R 1 . . H C33 .2417(3) .52136(13) .6367(2) .0480(7) Uani d . 1 . . C H33A .2047 .5592 .6539 .058 Uiso calc R 1 . . H C34 .3542(3) .52577(13) .61760(19) .0449(7) Uani d . 1 . . C H34A .3958 .5668 .6227 .054 Uiso calc R 1 . . H C35 .4078(2) .47088(12) .59091(18) .0376(6) Uani d . 1 . . C H35A .4856 .4750 .5776 .045 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 Ti .0222(2) .0287(2) .0222(2) -.00113(18) .00805(15) -.00125(17) Si .0308(4) .0266(4) .0263(3) -.0003(3) .0075(3) .0019(3) N1 .0239(10) .0261(11) .0252(9) .0000(8) .0081(8) -.0006(7) C1 .0245(13) .0317(14) .0231(11) .0020(10) .0031(9) -.0011(9) C2 .0234(12) .0441(16) .0291(12) .0040(11) .0033(10) -.0049(11) C3 .0213(13) .0543(18) .0331(13) -.0021(11) .0091(10) -.0061(11) C4 .0432(16) .0444(17) .0371(14) -.0204(13) .0100(12) -.0015(12) C5 .0526(18) .0266(15) .0467(16) -.0118(12) .0049(14) -.0013(12) C6 .0416(16) .0342(16) .0307(13) .0027(12) .0032(11) -.0065(11) C7 .0320(14) .0288(14) .0281(12) -.0008(10) .0086(10) -.0012(10) C8 .0227(12) .0326(14) .0211(11) -.0025(10) .0026(9) -.0043(9) C9 .0225(13) .0403(15) .0290(12) -.0080(10) .0047(10) -.0028(10) C10 .0462(17) .046(2) .0306(14) -.0092(14) .0157(13) .0013(12) C11 .0436(19) .0329(17) .0489(18) .0027(13) .0049(15) .0076(13) C12 .0255(13) .0321(13) .0243(11) -.0031(10) .0076(9) .0014(9) C13 .0426(16) .0318(15) .0367(14) -.0080(11) .0053(12) .0051(11) C14 .0367(16) .067(2) .0430(15) -.0186(14) .0135(13) .0071(14) C15 .0309(15) .066(2) .0389(14) -.0062(12) .0154(12) -.0090(12) C16 .0401(17) .0530(19) .0492(16) .0161(13) .0113(13) -.0087(13) C17 .0306(16) .098(3) .0492(17) -.0104(15) .0204(13) -.0154(16) C18 .072(2) .068(2) .066(2) -.0346(18) .0306(18) .0016(16) C19 .069(2) .0363(17) .0449(16) .0139(14) .0106(15) -.0085(12) C20 .0258(13) .0366(15) .0245(11) -.0007(11) .0091(10) -.0021(10) C21 .0327(14) .0399(16) .0249(12) -.0006(11) .0133(10) -.0006(10) C22 .0357(15) .0334(15) .0284(12) -.0022(11) .0119(11) .0014(10) C23 .0319(14) .0290(14) .0257(12) -.0019(11) .0104(10) .0015(10) C24 .0320(14) .0358(15) .0234(12) .0012(10) .0098(10) -.0020(10) C25 .0542(18) .0420(17) .0439(15) -.0041(13) .0298(14) -.0037(12) C26 .070(2) .0350(17) .0571(18) -.0043(14) .0339(16) -.0039(13) C27 .062(2) .0411(18) .0512(17) .0118(14) .0274(15) -.0065(13) C28 .0477(18) .0471(19) .0601(18) .0005(13) .0330(15) -.0097(14) C29 .0446(16) .0389(16) .0456(15) -.0008(12) .0249(13) -.0059(12) C30 .0341(14) .0323(14) .0244(12) .0025(10) .0104(10) .0017(10) C31 .0436(17) .0428(17) .0445(15) -.0053(12) .0224(13) -.0078(12) C32 .0469(18) .059(2) .0554(18) .0055(14) .0310(15) -.0065(14) C33 .064(2) .0417(18) .0450(16) .0174(14) .0284(15) .0018(13) C34 .066(2) .0306(16) .0447(16) .0051(13) .0288(15) .0059(12) C35 .0443(16) .0353(16) .0386(14) .0053(12) .0217(12) .0059(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 Ti N1 . 1.963(2) yes Ti C20 . 2.217(2) yes Ti C23 . 2.233(2) yes Ti C1 . 2.242(2) yes Ti C21 . 2.295(2) yes Ti C22 . 2.295(2) yes Ti C8 . 2.334(2) yes Ti C2 . 2.355(2) yes Ti C3 . 2.476(2) yes Ti C9 . 2.490(2) yes Ti Si . 2.8572(7) ? Si N1 . 1.7311(18) ? Si C11 . 1.858(3) ? Si C1 . 1.865(2) ? Si C10 . 1.867(3) ? N1 C12 . 1.445(3) ? C1 C8 . 1.439(3) ? C1 C2 . 1.451(3) ? C2 C3 . 1.399(3) ? C2 C16 . 1.509(3) ? C3 C9 . 1.434(3) ? C3 C17 . 1.520(3) ? C4 C5 . 1.356(4) ? C4 C9 . 1.428(3) ? C4 C18 . 1.514(4) ? C5 C6 . 1.430(4) ? C5 H5A . .9500 ? C6 C7 . 1.353(3) ? C6 C19 . 1.508(3) ? C7 C8 . 1.422(3) ? C7 H7A . .9500 ? C8 C9 . 1.441(3) ? C10 H10A . .95(2) ? C10 H10B . .95(3) ? C10 H10C . 1.02(3) ? C11 H11A . .98(3) ? C11 H11B . .96(3) ? C11 H11C . .92(3) ? C12 C13 . 1.540(3) ? C12 C15 . 1.548(3) ? C12 H12A . 1.0000 ? C13 C14 . 1.534(4) ? C13 H13A . .9900 ? C13 H13B . .9900 ? C14 C15 . 1.532(4) ? C14 H14A . .9900 ? C14 H14B . .9900 ? C15 H15A . .9900 ? C15 H15B . .9900 ? C16 H16A . .9800 ? C16 H16B . .9800 ? C16 H16C . .9800 ? C17 H17A . .9800 ? C17 H17B . .9800 ? C17 H17C . .9800 ? C18 H18A . .9800 ? C18 H18B . .9800 ? C18 H18C . .9800 ? C19 H19A . .9800 ? C19 H19B . .9800 ? C19 H19C . .9800 ? C20 C21 . 1.416(3) yes C20 C24 . 1.473(3) ? C20 H20 . .93(2) yes C21 C22 . 1.397(3) yes C21 H21 . .96(2) yes C22 C23 . 1.419(3) yes C22 H22 . .98(2) yes C23 C30 . 1.475(3) ? C23 H23 . .99(2) yes C24 C25 . 1.390(3) ? C24 C29 . 1.393(3) ? C25 C26 . 1.382(3) ? C25 H25A . .9500 ? C26 C27 . 1.381(4) ? C26 H26A . .9500 ? C27 C28 . 1.376(4) ? C27 H27A . .9500 ? C28 C29 . 1.383(3) ? C28 H28A . .9500 ? C29 H29A . .9500 ? C30 C31 . 1.396(3) ? C30 C35 . 1.395(3) ? C31 C32 . 1.384(3) ? C31 H31A . .9500 ? C32 C33 . 1.375(4) ? C32 H32A . .9500 ? C33 C34 . 1.370(4) ? C33 H33A . .9500 ? C34 C35 . 1.387(3) ? C34 H34A . .9500 ? C35 H35A . .9500 ? _cod_database_code 2012370