#------------------------------------------------------------------------------ #$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $ #$Revision: 5310 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010506.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_2010506 loop_ _publ_author_name 'Grimmond, Brian J.' 'Corey, Joyce Y.' 'Rath, Nigam P.' _publ_section_title ; [(\h^5^-C~5~R~5~)TiCl~2~(\h^5^-C~5~H~4~SiMe~2~)]~2~O.nCH~2~Cl~2~ (R = H, Me; n = 1, 0) ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first 53 _journal_page_last 55 _journal_volume 56 _journal_year 2000 _chemical_formula_iupac '[Ti Cl2 (C10 H15) (C7 H10 Si)]2 O' _chemical_formula_sum 'C34 H50 Cl4 O Si2 Ti2' _chemical_formula_weight 768.52 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.00 _cell_angle_beta 97.970(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 8.13190(10) _cell_length_b 22.2503(3) _cell_length_c 21.6970(3) _cell_measurement_temperature 223(2) _cell_volume 3887.84(9) _diffrn_ambient_temperature 223(2) _exptl_crystal_density_diffrn 1.313 _[local]_cod_cif_authors_sg_H-M 'P 21/n' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2010506 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' 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 Ti1 .09992(8) .23619(3) .56643(3) .02936(17) Uani d . 1 . . Ti Ti2 .24721(8) -.02970(3) .22787(3) .02984(17) Uani d . 1 . . Ti Cl1 .16455(17) .24427(5) .46548(5) .0614(3) Uani d . 1 . . Cl Cl2 .37801(13) .22898(6) .61567(6) .0628(3) Uani d . 1 . . Cl Cl3 -.00893(12) -.07319(5) .24167(5) .0500(3) Uani d . 1 . . Cl Cl4 .13230(18) .06215(5) .19172(5) .0646(4) Uani d . 1 . . Cl Si1 .23902(14) .08699(5) .49426(5) .0378(3) Uani d . 1 . . Si Si2 .11684(16) .08288(5) .34899(5) .0451(3) Uani d . 1 . . Si O .1351(4) .08264(13) .42481(12) .0513(7) Uani d . 1 . . O C1 .0997(4) .12825(15) .54177(17) .0340(8) Uani d . 1 . . C C2 -.0584(5) .15257(17) .5210(2) .0428(10) Uani d . 1 . . C H2 -.1144 .1510 .4776 .051 Uiso calc R 1 . . H C3 -.1311(5) .17388(17) .5715(2) .0454(10) Uani d . 1 . . C H3 -.2475 .1873 .5702 .054 Uiso calc R 1 . . H C4 -.0169(5) .16387(17) .6255(2) .0474(11) Uani d . 1 . . C H4 -.0396 .1690 .6688 .057 Uiso calc R 1 . . H C5 .1211(5) .13468(16) .60723(18) .0410(9) Uani d . 1 . . C H5 .2163 .1188 .6360 .049 Uiso calc R 1 . . H C6 .2655(6) .00979(19) .5272(2) .0604(13) Uani d . 1 . . C H6A .3372 -.0133 .5038 .091 Uiso calc R 1 . . H H6B .1580 -.0097 .5244 .091 Uiso calc R 1 . . H H6C .3151 .0121 .5704 .091 Uiso calc R 1 . . H C7 .4443(5) .1224(2) .4932(3) .0643(14) Uani d . 1 . . C H7A .5086 .0984 .4677 .096 Uiso calc R 1 . . H H7B .5024 .1246 .5353 .096 Uiso calc R 1 . . H H7C .4295 .1625 .4759 .096 Uiso calc R 1 . . H C8 -.1016(6) .0623(2) .3222(2) .0623(13) Uani d . 1 . . C H8A -.1743 .0934 .3343 .093 Uiso calc R 1 . . H H8B -.1269 .0244 .3410 .093 Uiso calc R 1 . . H H8C -.1183 .0582 .2773 .093 Uiso calc R 1 . . H C9 .1717(8) .1581(2) .3219(2) .087(2) Uani d . 1 . . C H9A .0932 .1875 .3334 .131 Uiso calc R 1 . . H H9B .1678 .1576 .2771 .131 Uiso calc R 1 . . H H9C .2828 .1686 .3412 .131 Uiso calc R 1 . . H C10 .2673(5) .02466(16) .32742(16) .0361(9) Uani d . 1 . . C C11 .4158(5) .0329(2) .30025(18) .0481(11) Uani d . 1 . . C H11 .4611 .0724 .2900 .058 Uiso calc R 1 . . H C12 .4979(5) -.0221(2) .29673(19) .0501(11) Uani d . 1 . . C H12 .6112 -.0279 .2860 .060 Uiso calc R 1 . . H C13 .3986(5) -.0665(2) .32073(18) .0472(11) Uani d . 1 . . C H13 .4307 -.1090 .3292 .057 Uiso calc R 1 . . H C14 .2627(5) -.03741(17) .34053(16) .0384(9) Uani d . 1 . . C H14 .1784 -.0572 .3625 .046 Uiso calc R 1 . . H C15 .2905(5) -.02847(17) .11831(17) .0370(9) Uani d . 1 . . C C16 .1763(5) -.07428(18) .12539(17) .0389(9) Uani d . 1 . . C C17 .2602(5) -.11872(17) .16513(18) .0408(10) Uani d . 1 . . C C18 .4253(5) -.09906(17) .18274(18) .0397(9) Uani d . 1 . . C C19 .4415(4) -.04183(17) .15572(17) .0359(9) Uani d . 1 . . C C20 .1447(6) .34273(18) .5823(2) .0559(13) Uani d . 1 . . C C21 .0982(5) .3183(2) .6381(2) .0525(12) Uani d . 1 . . C C22 -.0682(5) .29836(17) .62398(18) .0390(9) Uani d . 1 . . C C23 -.1180(5) .30941(17) .56017(19) .0413(10) Uani d . 1 . . C C24 .0110(6) .33824(18) .5357(2) .0510(11) Uani d . 1 . . C C25 -.2910(6) .3024(2) .5251(2) .0682(14) Uani d . 1 . . C H25A -.3548 .3385 .5300 .102 Uiso calc R 1 . . H H25B -.3450 .2682 .5414 .102 Uiso calc R 1 . . H H25C -.2842 .2961 .4813 .102 Uiso calc R 1 . . H C26 -.1821(6) .2808(2) .6702(2) .0609(13) Uani d . 1 . . C H26A -.2319 .3166 .6851 .091 Uiso calc R 1 . . H H26B -.1189 .2599 .7049 .091 Uiso calc R 1 . . H H26C -.2687 .2545 .6501 .091 Uiso calc R 1 . . H C27 .1952(7) .3200(3) .7022(3) .100(2) Uani d . 1 . . C H27A .1743 .3577 .7221 .150 Uiso calc R 1 . . H H27B .3128 .3165 .6992 .150 Uiso calc R 1 . . H H27C .1612 .2869 .7266 .150 Uiso calc R 1 . . H C28 .3088(7) .3733(2) .5762(3) .100(2) Uani d . 1 . . C H28A .2999 .4160 .5845 .150 Uiso calc R 1 . . H H28B .3353 .3676 .5344 .150 Uiso calc R 1 . . H H28C .3959 .3560 .6060 .150 Uiso calc R 1 . . H C29 -.0034(8) .3663(2) .4714(3) .087(2) Uani d . 1 . . C H29A -.0418 .4075 .4733 .131 Uiso calc R 1 . . H H29B -.0819 .3435 .4428 .131 Uiso calc R 1 . . H H29C .1044 .3659 .4571 .131 Uiso calc R 1 . . H C30 .2629(6) .0230(2) .0728(2) .0615(13) Uani d . 1 . . C H30A .2905 .0103 .0327 .092 Uiso calc R 1 . . H H30B .3330 .0566 .0881 .092 Uiso calc R 1 . . H H30C .1474 .0353 .0683 .092 Uiso calc R 1 . . H C31 .0027(5) -.0781(3) .0914(2) .0687(15) Uani d . 1 . . C H31A .0044 -.0976 .0516 .103 Uiso calc R 1 . . H H31B -.0427 -.0379 .0849 .103 Uiso calc R 1 . . H H31C -.0659 -.1012 .1160 .103 Uiso calc R 1 . . H C32 .1937(7) -.17945(19) .1789(3) .0712(15) Uani d . 1 . . C H32A .2143 -.2076 .1467 .107 Uiso calc R 1 . . H H32B .0751 -.1766 .1801 .107 Uiso calc R 1 . . H H32C .2486 -.1934 .2189 .107 Uiso calc R 1 . . H C33 .5640(6) -.1379(2) .2145(2) .0600(13) Uani d . 1 . . C H33A .6121 -.1609 .1834 .090 Uiso calc R 1 . . H H33B .5203 -.1652 .2431 .090 Uiso calc R 1 . . H H33C .6487 -.1126 .2373 .090 Uiso calc R 1 . . H C34 .5985(5) -.0058(2) .1549(2) .0584(12) Uani d . 1 . . C H34A .6553 -.0195 .1211 .088 Uiso calc R 1 . . H H34B .6704 -.0111 .1941 .088 Uiso calc R 1 . . H H34C .5707 .0364 .1491 .088 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 Ti1 .0277(3) .0269(3) .0346(4) -.0016(3) .0080(3) -.0030(3) Ti2 .0316(3) .0288(3) .0286(4) .0009(3) .0020(3) .0002(3) Cl1 .1001(9) .0443(6) .0483(7) .0088(6) .0396(6) .0034(5) Cl2 .0336(6) .0637(7) .0877(9) -.0020(5) -.0039(6) -.0093(7) Cl3 .0349(5) .0729(8) .0427(6) -.0091(5) .0070(4) -.0054(5) Cl4 .1140(10) .0410(6) .0389(6) .0304(6) .0109(6) .0043(5) Si1 .0444(6) .0309(6) .0388(6) .0026(5) .0078(5) -.0049(5) Si2 .0692(8) .0336(6) .0340(6) -.0006(6) .0124(6) -.0021(5) O .073(2) .0480(17) .0329(16) -.0034(15) .0091(14) -.0074(13) C1 .037(2) .0240(19) .040(2) -.0014(16) .0038(17) -.0041(16) C2 .037(2) .034(2) .056(3) -.0100(18) -.0026(19) -.0104(19) C3 .033(2) .033(2) .072(3) -.0104(17) .015(2) -.004(2) C4 .066(3) .033(2) .049(3) -.005(2) .027(2) .0013(19) C5 .053(2) .030(2) .040(2) .0025(18) .0068(19) .0037(17) C6 .074(3) .044(3) .064(3) .017(2) .010(3) .001(2) C7 .053(3) .047(3) .097(4) .001(2) .024(3) -.011(3) C8 .066(3) .077(3) .043(3) .017(3) .005(2) -.008(2) C9 .170(6) .041(3) .060(3) -.013(3) .048(4) -.005(2) C10 .046(2) .036(2) .026(2) -.0096(18) .0009(17) -.0043(16) C11 .050(3) .057(3) .036(2) -.024(2) .0035(19) -.010(2) C12 .032(2) .074(3) .040(2) -.002(2) -.0067(18) -.011(2) C13 .052(3) .051(3) .033(2) .011(2) -.0087(19) .0044(19) C14 .048(2) .040(2) .025(2) -.0042(19) -.0011(17) .0009(17) C15 .045(2) .036(2) .031(2) .0046(18) .0118(18) -.0012(17) C16 .041(2) .046(2) .030(2) .0000(19) .0054(17) -.0109(18) C17 .051(2) .030(2) .045(2) -.0051(18) .018(2) -.0083(18) C18 .044(2) .037(2) .040(2) .0107(18) .0117(18) .0019(18) C19 .034(2) .038(2) .037(2) -.0009(17) .0107(17) -.0049(17) C20 .059(3) .028(2) .090(4) -.009(2) .043(3) -.020(2) C21 .054(3) .047(3) .056(3) .006(2) .006(2) -.028(2) C22 .045(2) .034(2) .042(2) .0027(18) .0182(19) -.0029(18) C23 .042(2) .033(2) .052(3) .0129(18) .0197(19) .0040(19) C24 .064(3) .032(2) .063(3) .009(2) .031(3) .007(2) C25 .054(3) .077(4) .071(3) .025(3) .001(2) .020(3) C26 .077(3) .054(3) .060(3) .007(2) .040(3) -.002(2) C27 .088(4) .130(6) .076(4) .009(4) -.008(3) -.062(4) C28 .072(4) .049(3) .191(7) -.024(3) .065(4) -.031(4) C29 .125(5) .059(3) .093(4) .034(3) .069(4) .036(3) C30 .084(3) .064(3) .040(3) .019(3) .021(2) .017(2) C31 .048(3) .109(4) .047(3) -.011(3) .000(2) -.028(3) C32 .088(4) .033(2) .101(4) -.013(2) .045(3) -.007(3) C33 .061(3) .057(3) .064(3) .026(2) .015(2) .011(2) C34 .045(3) .066(3) .066(3) -.009(2) .018(2) .003(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 Ti1 Cl1 . 2.3291(12) yes Ti1 C4 . 2.339(4) ? Ti1 C3 . 2.349(4) ? Ti1 Cl2 . 2.3687(12) yes Ti1 C2 . 2.395(4) ? Ti1 C23 . 2.397(4) ? Ti1 C21 . 2.399(4) ? Ti1 C22 . 2.411(4) ? Ti1 C20 . 2.416(4) ? Ti1 C5 . 2.423(4) ? Ti1 C24 . 2.447(4) ? Ti1 C1 . 2.461(3) ? Ti2 Cl4 . 2.3369(12) ? Ti2 Cl3 . 2.3532(12) ? Ti2 C13 . 2.358(4) ? Ti2 C12 . 2.360(4) ? Ti2 C11 . 2.385(4) ? Ti2 C19 . 2.389(4) ? Ti2 C17 . 2.414(4) ? Ti2 C18 . 2.415(4) ? Ti2 C16 . 2.430(4) ? Ti2 C14 . 2.436(4) ? Ti2 C15 . 2.451(4) ? Ti2 C10 . 2.461(4) ? Si1 O . 1.625(3) yes Si1 C7 . 1.849(4) yes Si1 C6 . 1.861(4) yes Si1 C1 . 1.874(4) yes Si2 O . 1.631(3) ? Si2 C8 . 1.848(5) ? Si2 C9 . 1.848(5) ? Si2 C10 . 1.885(4) ? C1 C2 . 1.410(5) yes C1 C5 . 1.414(5) ? C2 C3 . 1.397(6) yes C3 C4 . 1.408(6) yes C4 C5 . 1.401(5) ? C10 C14 . 1.412(5) ? C10 C11 . 1.427(5) ? C11 C12 . 1.401(6) ? C12 C13 . 1.420(6) ? C13 C14 . 1.399(5) ? C15 C16 . 1.402(5) ? C15 C19 . 1.406(5) ? C15 C30 . 1.509(5) ? C16 C17 . 1.422(5) ? C16 C31 . 1.501(6) ? C17 C18 . 1.414(5) ? C17 C32 . 1.501(5) ? C18 C19 . 1.416(5) ? C18 C33 . 1.509(5) ? C19 C34 . 1.509(5) ? C20 C24 . 1.382(7) ? C20 C21 . 1.425(6) ? C20 C28 . 1.520(6) ? C21 C22 . 1.416(6) ? C21 C27 . 1.501(7) ? C22 C23 . 1.409(6) ? C22 C26 . 1.507(5) ? C23 C24 . 1.396(6) ? C23 C25 . 1.512(6) ? C24 C29 . 1.518(6) ?