#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200533.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_2200533 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m293 _journal_page_last m294 _publ_section_title ; Dichloro{\h^5^:\h^1^-[2-(p-tolylsulfonamido)prop-1-yl]cyclopentadienyl}titanium ; _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 'Lensink, Cornelis' 'Gainsford, Graeme J.' 'Hosie, Camila F.' _chemical_formula_moiety 'C15 H17 Cl2 N O2 S Ti' _chemical_formula_sum 'C15 H17 Cl2 N O2 S Ti' _chemical_formula_structural '(C15 H17 N O2 S) Cl2 TI' _chemical_formula_iupac '[Ti Cl2 (C15 H17 N O2 S)]' _chemical_formula_weight 394.16 _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 10.874(4) _cell_length_b 13.517(5) _cell_length_c 12.057(4) _cell_angle_alpha 90.00 _cell_angle_beta 101.717(5) _cell_angle_gamma 90.00 _cell_volume 1735.4(10) _cell_formula_units_Z 4 _cell_measurement_temperature 168(2) _exptl_crystal_density_diffrn 1.509 _diffrn_ambient_temperature 168(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 .76496(7) .26292(6) .79217(6) .0381(2) Uani d . 1 B . Ti S1 .84144(11) .23930(8) .58208(9) .0427(3) Uani d . 1 . . S Cl1 .55497(11) .28838(13) .72130(10) .0712(5) Uani d . 1 . . Cl Cl2 .79521(17) .10179(9) .85442(12) .0768(5) Uani d . 1 . . Cl O1 .9433(3) .1856(3) .5505(3) .0670(11) Uani d . 1 . . O O2 .7421(3) .1814(2) .6185(3) .0549(9) Uani d . 1 . . O N1 .8785(3) .3088(3) .6919(3) .0395(8) Uani d . 1 B . N C1 .7750(4) .3142(3) .4660(3) .0360(9) Uani d . 1 . . C C2 .8168(5) .3037(4) .3651(4) .0604(15) Uani d . 1 . . C H2 .8795 .2563 .3588 .072 Uiso calc R 1 . . H C3 .7657(6) .3637(4) .2736(4) .0707(17) Uani d . 1 . . C H3 .7945 .3567 .2047 .085 Uiso calc R 1 . . H C4 .6740(5) .4331(3) .2801(4) .0488(12) Uani d . 1 . . C C5 .6334(4) .4419(3) .3815(4) .0496(12) Uani d . 1 . . C H5 .5696 .4885 .3875 .060 Uiso calc R 1 . . H C6 .6844(4) .3837(3) .4747(4) .0454(11) Uani d . 1 . . C H6 .6571 .3919 .5442 .054 Uiso calc R 1 . . H C7 .6197(6) .4986(4) .1800(4) .0737(17) Uani d . 1 . . C H7A .6294 .5681 .2030 .111 Uiso calc R 1 . . H H7B .5304 .4834 .1540 .111 Uiso calc R 1 . . H H7C .6644 .4865 .1184 .111 Uiso calc R 1 . . H C8 .9750(6) .3863(5) .7047(5) .087(2) Uani d . 1 . . C H8 .9224 .4388 .6597 .130 Uiso calc R 1 A 1 H C9 .9881(6) .4325(5) .8156(5) .0799(19) Uani d . 1 B . C H9A .9743 .5046 .8057 .096 Uiso calc R 1 . . H H9B 1.0749 .4223 .8587 .096 Uiso calc R 1 . . H C10 .8976(4) .3917(3) .8823(4) .0469(11) Uani d . 1 . . C C11 .7707(5) .4213(3) .8755(4) .0521(12) Uani d . 1 B . C H11 .7303 .4754 .8325 .063 Uiso calc R 1 . . H C12 .7154(5) .3577(4) .9423(4) .0550(13) Uani d . 1 . . C H12 .6314 .3617 .9532 .066 Uiso calc R 1 B . H C13 .8037(5) .2874(4) .9905(4) .0576(14) Uani d . 1 B . C H13 .7912 .2354 1.0401 .069 Uiso calc R 1 . . H C14 .9149(5) .3074(4) .9523(4) .0526(12) Uani d . 1 B . C H14 .9901 .2698 .9709 .063 Uiso calc R 1 . . H C15A 1.0712(12) .3790(12) .6351(10) .081(3) Uiso d P .589(17) B 1 C H151 1.1233 .3204 .6577 .121 Uiso calc PR .589(17) B 1 H H152 1.1241 .4383 .6461 .121 Uiso calc PR .589(17) B 1 H H153 1.0302 .3734 .5550 .121 Uiso calc PR .589(17) B 1 H C15B 1.0306(18) .4286(16) .6171(14) .081(3) Uiso d P .411(17) B 2 C H154 1.0503 .3758 .5677 .121 Uiso calc PR .411(17) B 2 H H155 1.1079 .4636 .6514 .121 Uiso calc PR .411(17) B 2 H H156 .9714 .4752 .5723 .121 Uiso calc PR .411(17) B 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 .0434(5) .0437(5) .0277(4) -.0051(4) .0081(3) -.0022(3) S1 .0514(7) .0435(6) .0352(6) .0126(5) .0137(5) -.0021(5) Cl1 .0378(7) .1377(14) .0384(7) -.0109(8) .0085(5) -.0158(7) Cl2 .1282(14) .0449(7) .0548(8) -.0139(8) .0128(8) .0079(6) O1 .081(3) .075(2) .049(2) .047(2) .0232(18) .0031(18) O2 .077(2) .0465(18) .0444(18) -.0137(17) .0195(17) -.0065(15) N1 .038(2) .046(2) .0343(19) .0025(17) .0082(16) -.0039(16) C1 .040(2) .034(2) .033(2) .0019(19) .0064(18) -.0062(18) C2 .097(4) .053(3) .035(3) .030(3) .021(3) -.005(2) C3 .125(5) .060(3) .029(3) .027(3) .019(3) -.005(2) C4 .061(3) .035(2) .042(3) -.004(2) -.009(2) -.007(2) C5 .035(3) .044(3) .070(3) .007(2) .010(2) .008(2) C6 .042(3) .048(3) .051(3) .005(2) .022(2) .000(2) C7 .105(5) .044(3) .055(3) .005(3) -.022(3) -.001(3) C8 .085(4) .120(5) .068(4) -.056(4) .046(3) -.037(4) C9 .073(4) .107(5) .061(4) -.045(4) .018(3) -.012(3) C10 .047(3) .059(3) .033(2) -.011(2) .002(2) -.011(2) C11 .068(4) .047(3) .036(3) .007(3) -.002(2) -.011(2) C12 .047(3) .082(4) .037(3) -.002(3) .010(2) -.021(3) C13 .079(4) .068(3) .026(2) -.010(3) .011(2) -.003(2) C14 .050(3) .065(3) .036(3) .009(3) -.007(2) -.003(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 Ti1 N1 . 1.994(3) Y Ti1 Cl1 . 2.2958(16) Y Ti1 Cl2 . 2.3055(17) Y Ti1 O2 . 2.334(3) Y Ti1 C14 . 2.339(5) Y Ti1 C11 . 2.361(5) Y Ti1 C13 . 2.366(4) Y Ti1 C12 . 2.368(4) Y Ti1 C10 . 2.378(4) Y S1 O1 . 1.439(3) Y S1 O2 . 1.471(3) Y S1 N1 . 1.608(3) Y S1 C1 . 1.759(4) Y N1 C8 . 1.468(6) N C1 C6 . 1.381(6) N C1 C2 . 1.390(6) N C2 C3 . 1.391(7) N C2 H2 . .9500 N C3 C4 . 1.383(7) N C3 H3 . .9500 N C4 C5 . 1.387(6) N C4 C7 . 1.516(6) N C5 C6 . 1.391(6) N C5 H5 . .9500 N C6 H6 . .9500 N C7 H7A . .9800 N C7 H7B . .9800 N C7 H7C . .9800 N C8 C15B . 1.439(16) Y C8 C9 . 1.456(7) Y C8 C15A . 1.472(12) Y C8 H8 . 1.0000 N C9 C10 . 1.497(7) Y C9 H9A . .9900 N C9 H9B . .9900 N C10 C14 . 1.408(6) N C10 C11 . 1.424(7) N C11 C12 . 1.396(7) N C11 H11 . .9500 N C12 C13 . 1.392(7) N C12 H12 . .9500 N C13 C14 . 1.404(7) N C13 H13 . .9500 N C14 H14 . .9500 N C15A H151 . .9800 N C15A H152 . .9800 N C15A H153 . .9800 N C15B H154 . .9800 N C15B H155 . .9800 N C15B H156 . .9800 N _cod_database_code 2200533