data_2200348 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m211 _journal_page_last m212 _publ_section_title ; Dichoro[(3-methyl-2-p-tolylsulfonamidobutyl)-\k^2^N,O:\h^5^-cyclopentadienyl]- titanium ; loop_ _publ_author_name 'Lensink, Cornelis' 'Gainsford, Graeme J.' 'Brandsma, Menno' _chemical_formula_moiety 'C17 H21 Cl2 N1 O2 S1 Ti1' _chemical_formula_sum 'C17 H21 Cl2 N O2 S Ti' _chemical_formula_iupac '[Ti Cl2 (C17 H21 N O2 S)]' _chemical_formula_weight 422.21 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 8.8053(18) _cell_length_b 13.885(3) _cell_length_c 15.647(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1913.0(7) _cell_formula_units_Z 4 _cell_measurement_temperature 163(2) _exptl_crystal_density_diffrn 1.466 _diffrn_ambient_temperature 163(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 -.06464(4) -.75884(2) -.857962(18) .02795(8) Uani d . 1 . . Ti S1 .19418(5) -.68270(3) -.77800(2) .02726(9) Uani d . 1 . . S Cl2 -.08012(6) -.64725(3) -.96755(3) .04066(11) Uani d . 1 . . Cl Cl1 -.24725(6) -.72021(4) -.75960(3) .04341(12) Uani d . 1 . . Cl O1 .33386(16) -.65957(9) -.82000(8) .0377(3) Uani d . 1 . . O O2 .05716(17) -.62834(8) -.80174(8) .0359(3) Uani d . 1 . . O N1 .13216(16) -.78905(10) -.79873(9) .0273(3) Uani d . 1 . . N C1 .2225(2) -.66440(11) -.66797(10) .0280(4) Uani d . 1 . . C C2 .3684(2) -.64777(12) -.63846(11) .0323(4) Uani d . 1 . . C H2 .4529 -.6518 -.6760 .039 Uiso calc R 1 . . H C3 .3885(2) -.62506(14) -.55252(12) .0394(4) Uani d . 1 . . C H3 .4881 -.6133 -.5316 .047 Uiso calc R 1 . . H C4 .2675(3) -.61925(14) -.49740(11) .0410(5) Uani d . 1 . . C C5 .1213(2) -.63977(14) -.52810(12) .0394(4) Uani d . 1 . . C H5 .0375 -.6386 -.4899 .047 Uiso calc R 1 . . H C6 .0974(2) -.66184(12) -.61389(11) .0331(4) Uani d . 1 . . C H6 -.0017 -.6748 -.6349 .040 Uiso calc R 1 . . H C7 .2902(3) -.58909(19) -.40564(13) .0581(6) Uani d . 1 . . C H7A .3925 -.6072 -.3870 .087 Uiso calc R 1 . . H H7B .2149 -.6213 -.3695 .087 Uiso calc R 1 . . H H7C .2779 -.5192 -.4008 .087 Uiso calc R 1 . . H C8 .2392(2) -.87172(12) -.80426(12) .0343(4) Uani d . 1 . . C H8 .3125 -.8587 -.8517 .041 Uiso calc R 1 . . H C9 .1378(3) -.95795(14) -.83067(18) .0537(6) Uani d . 1 . . C H9A .1957 -1.0013 -.8689 .064 Uiso calc R 1 . . H H9B .1083 -.9949 -.7792 .064 Uiso calc R 1 . . H C10 -.0009(2) -.92340(13) -.87543(12) .0376(4) Uani d . 1 . . C C11 -.1479(2) -.91827(14) -.83980(12) .0379(4) Uani d . 1 . . C H11 -.1761 -.9399 -.7844 .045 Uiso calc R 1 . . H C12 -.2450(3) -.87588(15) -.89988(13) .0449(5) Uani d . 1 . . C H12 -.3504 -.8641 -.8924 .054 Uiso calc R 1 . . H C13 -.1610(3) -.85419(15) -.97200(13) .0484(5) Uani d . 1 . . C H13 -.1994 -.8259 -1.0229 .058 Uiso calc R 1 . . H C14 -.0095(3) -.88093(14) -.95742(13) .0438(5) Uani d . 1 . . C H14 .0728 -.8721 -.9959 .053 Uiso calc R 1 . . H C15 .3299(2) -.89083(13) -.72281(15) .0411(4) Uani d . 1 . . C H15 .3921 -.8321 -.7107 .049 Uiso calc R 1 . . H C16 .4398(3) -.97457(16) -.7382(2) .0724(9) Uani d . 1 . . C H16A .5017 -.9849 -.6870 .109 Uiso calc R 1 . . H H16B .5060 -.9593 -.7867 .109 Uiso calc R 1 . . H H16C .3819 -1.0332 -.7508 .109 Uiso calc R 1 . . H C17 .2335(3) -.91055(16) -.64506(16) .0549(6) Uani d . 1 . . C H17A .1586 -.8589 -.6383 .082 Uiso calc R 1 . . H H17B .2983 -.9133 -.5942 .082 Uiso calc R 1 . . H H17C .1808 -.9722 -.6522 .082 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 .03233(15) .02809(15) .02343(13) -.00239(13) -.00169(12) .00180(11) S1 .0376(2) .02122(18) .02294(17) -.00409(17) -.00184(17) -.00013(15) Cl2 .0467(3) .0435(2) .0318(2) -.0046(2) -.0083(2) .01186(18) Cl1 .0435(2) .0426(3) .0441(3) .0050(2) .0103(2) .00163(19) O1 .0472(8) .0388(7) .0272(6) -.0157(6) .0026(5) .0001(5) O2 .0510(8) .0238(6) .0329(6) .0030(6) -.0115(6) .0013(5) N1 .0319(7) .0216(7) .0284(7) -.0009(6) -.0010(6) -.0022(5) C1 .0414(10) .0197(7) .0228(7) .0003(7) -.0010(7) -.0002(6) C2 .0383(9) .0304(9) .0281(8) -.0021(7) -.0015(8) .0002(7) C3 .0467(11) .0403(10) .0313(9) -.0046(8) -.0083(8) -.0023(8) C4 .0605(13) .0358(10) .0266(9) .0044(9) -.0036(8) -.0012(7) C5 .0513(11) .0371(10) .0299(9) .0052(9) .0070(8) -.0006(8) C6 .0385(10) .0287(8) .0321(8) .0025(7) .0000(7) .0002(7) C7 .0762(17) .0695(15) .0285(10) .0000(13) -.0057(10) -.0079(9) C8 .0330(9) .0245(8) .0454(10) .0010(7) .0066(8) -.0079(7) C9 .0576(13) .0261(10) .0774(16) .0029(9) -.0176(12) -.0142(10) C10 .0483(11) .0250(9) .0396(10) -.0049(8) -.0041(8) -.0100(8) C11 .0484(11) .0325(9) .0328(9) -.0146(9) .0000(8) -.0009(7) C12 .0420(11) .0462(11) .0466(11) -.0142(9) -.0069(9) -.0037(9) C13 .0676(15) .0463(12) .0314(9) -.0164(11) -.0126(10) -.0034(8) C14 .0583(12) .0381(11) .0351(10) -.0149(9) .0105(9) -.0121(8) C15 .0273(9) .0254(9) .0707(13) .0001(7) -.0091(9) -.0004(9) C16 .0351(11) .0313(11) .151(3) .0064(10) -.0098(16) -.0045(14) C17 .0683(15) .0418(11) .0547(13) .0031(11) -.0096(12) .0127(10) 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 . 2.0095(15) Y Ti1 O2 . 2.2819(13) Y Ti1 Cl1 . 2.2895(6) Y Ti1 Cl2 . 2.3150(6) Y Ti1 C11 . 2.3491(19) Y Ti1 C14 . 2.3520(19) Y Ti1 C12 . 2.365(2) Y Ti1 C10 . 2.3686(19) Y Ti1 C13 . 2.3784(19) Y S1 O1 . 1.4309(14) Y S1 O2 . 1.4709(14) Y S1 N1 . 1.6075(14) Y S1 C1 . 1.7582(16) Y N1 C8 . 1.488(2) Y C1 C2 . 1.385(3) N C1 C6 . 1.389(3) N C2 C3 . 1.393(3) N C2 H2 . .9500 N C3 C4 . 1.374(3) N C3 H3 . .9500 N C4 C5 . 1.403(3) N C4 C7 . 1.509(3) N C5 C6 . 1.393(3) N C5 H5 . .9500 N C6 H6 . .9500 N C7 H7A . .9800 N C7 H7B . .9800 N C7 H7C . .9800 N C8 C15 . 1.527(3) N C8 C9 . 1.549(3) N C8 H8 . 1.0000 N C9 C10 . 1.488(3) N C9 H9A . .9900 N C9 H9B . .9900 N C10 C11 . 1.411(3) N C10 C14 . 1.414(3) N C11 C12 . 1.401(3) N C11 H11 . .9500 N C12 C13 . 1.383(3) N C12 H12 . .9500 N C13 C14 . 1.404(3) N C13 H13 . .9500 N C14 H14 . .9500 N C15 C17 . 1.509(3) N C15 C16 . 1.532(3) N C15 H15 . 1.0000 N C16 H16A . .9800 N C16 H16B . .9800 N C16 H16C . .9800 N C17 H17A . .9800 N C17 H17B . .9800 N C17 H17C . .9800 N