data_2011826 _journal_year 2001 _journal_volume 57 _journal_page_first 264 _journal_page_last 265 _publ_section_title ; Enantiomeric disorder in racemic cis-dichlorobis(pentane-2,4-dionato-O,O')titanium(IV) ; loop_ _publ_author_name 'Ferguson, George' 'Glidewell, Christopher' . _chemical_formula_moiety 'C10 H14 Cl2 O4 Ti' _chemical_formula_sum 'C10 H14 Cl2 O4 Ti' _chemical_formula_iupac '[Ti (C5 H7 O2 )2 Cl2 ]' _chemical_formula_weight 317.01 _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 7.764(3) _cell_length_b 7.8810(15) _cell_length_c 13.0470(15) _cell_angle_alpha 79.507(6) _cell_angle_beta 78.790(11) _cell_angle_gamma 63.308(11) _cell_volume 695.5(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.514 _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 Ti1 .64611(14) .73536(14) .23734(8) .0442(3) Uani d D 1 . . Ti Cl1 .3730(2) .9617(2) .32094(12) .0604(5) Uani d D 1 A . Cl Cl21 .7057(7) .9544(7) .1164(3) .0619(12) Uani d PD .50 A -1 Cl C1 1.2306(16) .3843(17) .1103(9) .076(4) Uani d PD .50 A -1 C C2 1.0751(14) .5073(13) .1864(7) .054(3) Uani d PD .50 A -1 C O2 .9004(13) .542(2) .1829(18) .047(3) Uani d PD .50 A -1 O C3 1.1154(16) .5744(17) .2635(8) .066(4) Uani d PD .50 A -1 C O4 .802(3) .734(4) .3369(13) .0551(13) Uani d PD .50 A -1 O C4 .9815(15) .6835(18) .3388(8) .052(3) Uani d PD .50 A -1 C C5 1.040(3) .737(4) .4253(14) .079(7) Uani d PD .50 A -1 C C11 .492(2) .3061(17) .4262(10) .045(4) Uani d PD .50 A -1 C C12 .5066(16) .4411(14) .3337(7) .054(3) Uani d PD .50 A -1 C O12 .614(4) .524(2) .3328(14) .0472(18) Uani d PD .50 A -1 O C13 .3956(15) .4789(14) .2546(7) .050(3) Uani d PD .50 A -1 C O14 .5123(19) .6815(17) .1466(8) .048(3) Uani d PD .50 A -1 O C14 .4062(13) .5926(13) .1627(6) .037(2) Uani d PD .50 A -1 C C15 .2917(14) .6226(16) .0778(8) .053(3) Uani d PD .50 A -1 C Cl22 .4809(8) .7502(7) .1079(4) .0628(13) Uani d PD .50 A -2 Cl C21 1.0807(17) .2403(18) .1055(9) .071(4) Uani d PD .50 A -2 C C22 .9137(13) .3466(13) .1807(7) .046(3) Uani d PD .50 A -2 C O22 .8692(15) .524(2) .1711(18) .047(3) Uani d PD .50 A -2 O C23 .8173(14) .2599(15) .2533(8) .061(3) Uani d PD .50 A -2 C O24 .592(4) .536(2) .3265(15) .0472(18) Uani d PD .50 A -2 O C24 .6642(15) .3570(15) .3247(7) .049(3) Uani d PD .50 A -2 C C25 .576(2) .252(2) .4075(15) .074(6) Uani d PD .50 A -2 C C31 .979(2) .772(4) .4536(13) .070(7) Uani d PD .50 A -2 C C32 .8926(15) .8166(15) .3550(8) .051(3) Uani d PD .50 A -2 C O32 .798(3) .726(4) .3454(13) .0551(13) Uani d PD .50 A -2 O C33 .9073(15) .9558(15) .2770(8) .063(3) Uani d PD .50 A -2 C O34 .7470(19) .9119(17) .1616(8) .057(3) Uani d PD .50 A -2 O C34 .8328(14) 1.0012(13) .1827(8) .047(3) Uani d PD .50 A -2 C C35 .8608(17) 1.1436(16) .0992(9) .066(3) Uani d PD .50 A -2 C H1A 1.1728 .3519 .0627 .114 Uiso calc PR .25 A -1 H H1B 1.3159 .2696 .1478 .114 Uiso calc PR .25 A -1 H H1C 1.3033 .4520 .0714 .114 Uiso calc PR .25 A -1 H H1D 1.3552 .3637 .1252 .114 Uiso calc PR .25 A -1 H H1E 1.2121 .4460 .0402 .114 Uiso calc PR .25 A -1 H H1F 1.2247 .2637 .1165 .114 Uiso calc PR .25 A -1 H H3 1.2453 .5438 .2653 .079 Uiso calc PR .50 A -1 H H5A .9256 .8117 .4696 .118 Uiso calc PR .25 A -1 H H5B 1.1119 .8103 .3963 .118 Uiso calc PR .25 A -1 H H5C 1.1191 .6234 .4660 .118 Uiso calc PR .25 A -1 H H5D 1.1788 .6852 .4183 .118 Uiso calc PR .25 A -1 H H5E .9925 .6866 .4916 .118 Uiso calc PR .25 A -1 H H5F .9853 .8736 .4220 .118 Uiso calc PR .25 A -1 H H11A .5766 .2935 .4744 .067 Uiso calc PR .25 A -1 H H11B .5282 .1836 .4039 .067 Uiso calc PR .25 A -1 H H11C .3601 .3535 .4604 .067 Uiso calc PR .25 A -1 H H11D .4000 .2602 .4181 .067 Uiso calc PR .25 A -1 H H11E .4484 .3702 .4886 .067 Uiso calc PR .25 A -1 H H11F .6166 .2002 .4321 .067 Uiso calc PR .25 A -1 H H13 .3087 .4243 .2641 .060 Uiso calc PR .50 A -1 H H15A .3194 .7060 .0205 .080 Uiso calc PR .25 A -1 H H15B .1557 .6794 .1037 .080 Uiso calc PR .25 A -1 H H15C .3255 .5021 .0538 .080 Uiso calc PR .25 A -1 H H15D .2143 .5524 .0982 .080 Uiso calc PR .25 A -1 H H15E .3780 .5789 .0149 .080 Uiso calc PR .25 A -1 H H15F .2083 .7562 .0649 .080 Uiso calc PR .25 A -1 H H21A 1.1275 .3268 .0618 .107 Uiso calc PR .25 A -2 H H21B 1.0407 .1813 .0623 .107 Uiso calc PR .25 A -2 H H21C 1.1825 .1437 .1432 .107 Uiso calc PR .25 A -2 H H21D 1.1063 .1078 .1165 .107 Uiso calc PR .25 A -2 H H21E 1.1930 .2533 .1159 .107 Uiso calc PR .25 A -2 H H21F 1.0513 .2908 .0350 .107 Uiso calc PR .25 A -2 H H23 .8576 .1293 .2543 .074 Uiso calc PR .50 A -2 H H25A .4714 .3411 .4505 .111 Uiso calc PR .25 A -2 H H25B .6730 .1619 .4504 .111 Uiso calc PR .25 A -2 H H25C .5272 .1854 .3751 .111 Uiso calc PR .25 A -2 H H25D .6430 .1178 .4002 .111 Uiso calc PR .25 A -2 H H25E .4414 .2970 .4003 .111 Uiso calc PR .25 A -2 H H25F .5872 .2736 .4755 .111 Uiso calc PR .25 A -2 H H31A .9531 .6719 .4974 .105 Uiso calc PR .25 A -2 H H31B .9231 .8840 .4900 .105 Uiso calc PR .25 A -2 H H31C 1.1169 .7309 .4375 .105 Uiso calc PR .25 A -2 H H31D 1.0424 .8526 .4526 .105 Uiso calc PR .25 A -2 H H31E 1.0723 .6405 .4599 .105 Uiso calc PR .25 A -2 H H31F .8785 .7936 .5124 .105 Uiso calc PR .25 A -2 H H33 .9721 1.0236 .2889 .076 Uiso calc PR .50 A -2 H H35A .7975 1.1535 .0407 .099 Uiso calc PR .25 A -2 H H35B .9973 1.1046 .0768 .099 Uiso calc PR .25 A -2 H H35C .8060 1.2656 .1258 .099 Uiso calc PR .25 A -2 H H35D .9363 1.1956 .1215 .099 Uiso calc PR .25 A -2 H H35E .7366 1.2445 .0854 .099 Uiso calc PR .25 A -2 H H35F .9278 1.0835 .0364 .099 Uiso calc PR .25 A -2 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 .0436(6) .0440(6) .0507(6) -.0254(5) .0010(4) -.0078(4) Cl1 .0527(9) .0603(10) .0574(9) -.0170(8) .0035(7) -.0117(7) Cl21 .060(3) .059(2) .069(3) -.036(2) .012(2) -.007(2) C1 .035(6) .077(9) .091(10) -.011(6) .021(6) -.018(7) C2 .043(7) .045(6) .050(7) -.007(5) .000(5) .009(5) O2 .035(3) .049(3) .060(5) -.017(3) -.005(4) -.015(2) C3 .031(6) .095(10) .071(9) -.022(7) -.013(6) -.012(8) O4 .052(3) .067(3) .055(3) -.033(2) -.005(2) -.008(3) C4 .048(8) .067(8) .054(7) -.032(7) -.022(6) -.001(6) C5 .067(13) .096(14) .067(13) -.034(11) -.003(11) -.006(11) C11 .060(11) .050(8) .042(7) -.041(8) -.014(7) .005(6) C12 .069(8) .045(7) .036(6) -.024(6) .021(6) -.008(5) O12 .049(5) .042(3) .055(3) -.026(3) -.004(3) -.003(2) C13 .063(7) .069(8) .043(6) -.047(6) -.017(6) -.002(6) O14 .048(7) .064(8) .039(7) -.034(6) .001(4) -.004(5) C14 .038(6) .039(6) .036(5) -.018(5) -.004(4) -.006(4) C15 .041(6) .067(7) .055(7) -.025(6) .004(5) -.021(6) Cl22 .062(3) .069(3) .066(3) -.030(3) -.006(2) -.027(2) C21 .079(9) .075(9) .055(8) -.027(7) .000(7) -.021(7) C22 .051(7) .043(6) .043(6) -.018(5) -.014(5) -.002(5) O22 .035(3) .049(3) .060(5) -.017(3) -.005(4) -.015(2) C23 .075(9) .029(6) .063(8) -.010(6) -.006(7) .002(5) O24 .049(5) .042(3) .055(3) -.026(3) -.004(3) -.003(2) C24 .054(8) .058(8) .039(6) -.030(6) -.011(5) .002(5) C25 .042(10) .074(11) .095(14) -.024(8) -.010(9) .015(10) C31 .061(13) .121(17) .055(11) -.062(13) .000(9) -.022(9) C32 .043(7) .050(7) .050(7) -.016(6) .015(6) -.015(6) O32 .052(3) .067(3) .055(3) -.033(2) -.005(2) -.008(3) C33 .061(8) .078(9) .072(9) -.050(7) .014(7) -.031(7) O34 .067(7) .071(8) .056(8) -.048(6) -.015(6) -.007(5) C34 .033(6) .045(6) .059(7) -.016(5) .007(5) -.011(5) C35 .056(8) .064(8) .085(9) -.036(7) -.008(6) .004(7) 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 . 2.2976(18) no Ti1 Cl21 . 2.264(4) no Ti1 O2 . 1.969(5) no Ti1 O4 . 1.937(7) no Ti1 O12 . 1.973(7) no Ti1 O14 . 1.928(7) no Ti1 Cl22 . 2.269(4) no Ti1 O24 . 1.932(7) no Ti1 O34 . 1.924(7) no Ti1 O22 . 1.969(5) no Ti1 O32 . 1.979(7) no C1 C2 . 1.489(9) no C1 H1A . .96 no C1 H1B . .96 no C1 H1C . .96 no C1 H1D . .96 no C1 H1E . .96 no C1 H1F . .96 no C2 O2 . 1.267(12) no C2 C3 . 1.362(10) no C3 C4 . 1.376(10) no C3 H3 . .93 no O4 C4 . 1.269(13) no C4 C5 . 1.481(11) no C5 H5A . .96 no C5 H5B . .96 no C5 H5C . .96 no C5 H5D . .96 no C5 H5E . .96 no C5 H5F . .96 no C11 C12 . 1.481(10) no C11 H11A . .96 no C11 H11B . .96 no C11 H11C . .96 no C11 H11D . .96 no C11 H11E . .96 no C11 H11F . .96 no C12 O12 . 1.265(13) no C12 C13 . 1.378(9) no C13 C14 . 1.373(9) no C13 H13 . .93 no O14 C14 . 1.269(10) no C14 C15 . 1.474(9) no C15 H15A . .96 no C15 H15B . .96 no C15 H15C . .96 no C15 H15D . .96 no C15 H15E . .96 no C15 H15F . .96 no C21 C22 . 1.475(10) no C21 H21A . .96 no C21 H21B . .96 no C21 H21C . .96 no C21 H21D . .96 no C21 H21E . .96 no C21 H21F . .96 no C22 O22 . 1.267(13) no C22 C23 . 1.369(9) no C23 C24 . 1.371(9) no C23 H23 . .93 no O24 C24 . 1.268(13) no C24 C25 . 1.488(10) no C25 H25A . .96 no C25 H25B . .96 no C25 H25C . .96 no C25 H25D . .96 no C25 H25E . .96 no C25 H25F . .96 no C31 C32 . 1.480(11) no C31 H31A . .96 no C31 H31B . .96 no C31 H31C . .96 no C31 H31D . .96 no C31 H31E . .96 no C31 H31F . .96 no C32 O32 . 1.266(13) no C32 C33 . 1.383(9) no C33 C34 . 1.381(9) no C33 H33 . .93 no O34 C34 . 1.256(10) no C34 C35 . 1.475(10) no C35 H35A . .96 no C35 H35B . .96 no C35 H35C . .96 no C35 H35D . .96 no C35 H35E . .96 no C35 H35F . .96 no