#------------------------------------------------------------------------------ #$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008453.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_2008453 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 728 _journal_page_last 730 _publ_section_title ; Dichloro{2-[(\h^5^-cyclopentadienyl)phenylmethyl]phenolato-O}titanium ; loop_ _publ_author_name 'Bu, Weiming' 'Wang, Jianhui' 'Ye, Ling' 'Mu, Ying' 'Yang, Guangdi' 'Fan, Yuguo' _chemical_formula_moiety '[Ti Cl2 (C18 H14 O)]' _chemical_formula_sum 'C18 H14 Cl2 O Ti' _chemical_formula_analytical 'C18 H14 Cl2 O Ti' _chemical_formula_weight 365.09 _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 7.1325(6) _cell_length_b 9.7959(8) _cell_length_c 12.3235(8) _cell_angle_alpha 74.082(6) _cell_angle_beta 81.086(6) _cell_angle_gamma 86.242(7) _cell_volume 817.78(11) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.483 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0421 _refine_ls_wR_factor_obs .0615 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Ti .08977(13) .46085(8) .72557(6) .0428(2) Uani d . 1 . Ti Cl2 .0369(2) .28534(14) .65015(11) .0656(4) Uani d . 1 . Cl Cl1 .2565(2) .35099(14) .86785(11) .0695(4) Uani d . 1 . Cl O .2623(5) .5691(3) .6217(2) .0477(8) Uani d . 1 . O C1 .2949(6) .7041(5) .5513(3) .0420(11) Uani d . 1 . C C2 .4183(7) .7171(5) .4510(4) .0546(13) Uani d . 1 . C H2 .4796 .6371 .4341 .066 Uiso calc R 1 . H C3 .4501(8) .8498(6) .3759(4) .0623(15) Uani d . 1 . C H3 .5323 .8589 .3080 .075 Uiso calc R 1 . H C4 .3608(8) .9680(6) .4010(4) .0620(15) Uani d . 1 . C H4 .3803 1.0569 .3497 .074 Uiso calc R 1 . H C5 .2411(7) .9542(5) .5034(4) .0502(12) Uani d . 1 . C H5 .1832 1.0349 .5209 .060 Uiso calc R 1 . H C6 .2062(6) .8217(4) .5806(3) .0395(10) Uani d . 1 . C C7 .1945(7) .8294(4) .7851(3) .0411(11) Uani d . 1 . C C8 .3552(7) .7487(5) .8095(4) .0472(12) Uani d . 1 . C H8 .3983 .6827 .7690 .057 Uiso calc R 1 . H C9 .4538(8) .7641(5) .8932(4) .0545(13) Uani d . 1 . C H9 .5620 .7082 .9087 .065 Uiso calc R 1 . H C10 .3933(9) .8611(5) .9536(4) .0605(14) Uani d . 1 . C H10 .4593 .8705 1.0105 .073 Uiso calc R 1 . H C11 .2370(9) .9431(5) .9298(5) .068(2) Uani d . 1 . C H11 .1968 1.0100 .9698 .081 Uiso calc R 1 . H C12 .1346(8) .9284(5) .8452(4) .0569(14) Uani d . 1 . C H12 .0269 .9849 .8298 .068 Uiso calc R 1 . H C13 -.0394(6) .6828(4) .7347(3) .0398(10) Uani d . 1 . C C14 -.1445(7) .6281(5) .6684(4) .0482(12) Uani d . 1 . C H14 -.1621 .6742 .5892 .058 Uiso calc R 1 . H C15 -.2377(7) .5065(5) .7385(4) .0564(13) Uani d . 1 . C H15 -.3295 .4529 .7162 .068 Uiso calc R 1 . H C16 -.1892(7) .4819(5) .8473(4) .0567(14) Uani d . 1 . C H16 -.2415 .4084 .9149 .068 Uiso calc R 1 . H C17 -.0671(7) .5911(5) .8462(3) .0475(12) Uani d . 1 . C H17 -.0208 .6060 .9129 .057 Uiso calc R 1 . H C18 .0823(7) .8135(4) .6941(3) .0407(11) Uani d . 1 . C H18 -.0059 .8954 .6808 .049 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 .0433(5) .0444(5) .0366(4) -.0033(4) -.0001(4) -.0067(3) Cl2 .0751(10) .0629(8) .0648(8) -.0061(8) -.0095(7) -.0261(6) Cl1 .0812(11) .0685(8) .0560(7) .0091(8) -.0253(8) -.0058(6) O .045(2) .047(2) .043(2) -.002(2) .007(2) -.0070(14) C1 .034(3) .051(3) .034(2) -.007(2) .002(2) -.003(2) C2 .042(3) .072(3) .045(3) -.004(3) .005(2) -.014(2) C3 .047(3) .089(4) .039(2) -.021(3) .006(2) .001(3) C4 .052(4) .068(3) .050(3) -.022(3) -.010(3) .016(2) C5 .043(3) .054(3) .048(3) -.006(2) -.013(2) .001(2) C6 .035(3) .047(2) .032(2) -.004(2) -.006(2) -.001(2) C7 .045(3) .036(2) .039(2) -.005(2) -.004(2) -.004(2) C8 .049(3) .050(3) .044(2) .001(2) -.006(2) -.016(2) C9 .050(3) .056(3) .054(3) -.001(3) -.013(3) -.007(2) C10 .070(4) .059(3) .058(3) -.011(3) -.022(3) -.013(3) C11 .088(5) .055(3) .070(3) -.001(3) -.017(3) -.032(3) C12 .062(4) .047(3) .060(3) .011(3) -.007(3) -.016(2) C13 .033(3) .048(2) .036(2) .003(2) .001(2) -.011(2) C14 .037(3) .061(3) .047(2) .006(2) -.009(2) -.013(2) C15 .030(3) .070(3) .074(3) -.007(3) .002(3) -.031(3) C16 .048(3) .061(3) .053(3) -.013(3) .018(3) -.014(2) C17 .043(3) .060(3) .036(2) -.005(3) .007(2) -.014(2) C18 .040(3) .037(2) .042(2) .006(2) -.007(2) -.007(2) 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 O . 1.794(3) yes Ti Cl2 . 2.243(2) yes Ti Cl1 . 2.256(2) yes Ti C14 . 2.315(5) yes Ti C13 . 2.331(4) yes Ti C17 . 2.331(5) yes Ti C16 . 2.336(5) yes Ti C15 . 2.337(6) yes Ti Cp . 2.000 yes O C1 . 1.378(5) yes C1 C2 . 1.379(6) no C1 C6 . 1.384(6) no C2 C3 . 1.376(7) no C3 C4 . 1.368(8) no C4 C5 . 1.385(7) no C5 C6 . 1.396(6) no C6 C18 . 1.518(6) yes C7 C8 . 1.372(7) no C7 C12 . 1.385(6) no C7 C18 . 1.518(6) yes C8 C9 . 1.377(7) no C9 C10 . 1.372(7) no C10 C11 . 1.347(8) no C11 C12 . 1.404(8) no C13 C14 . 1.412(6) no C13 C17 . 1.413(6) no C13 C18 . 1.518(6) yes C14 C15 . 1.395(7) no C15 C16 . 1.387(7) no C16 C17 . 1.412(7) no