data_2013055
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m529
_journal_page_last  m530
_publ_section_title
;
Dichloro-{N-[3-(\h^5^-cyclopentadienyl)propyl]-4-toluenesulfonamido-
\k^2^N,O}titanium(IV)
;
loop_
_publ_author_name
  'Lensink, Cornelis'
  'Gainsford, Graeme J.'
  'Brandsma, Menno J. R.'
_chemical_formula_moiety  'C15 H17 Cl2 N O2 S Ti'
_chemical_formula_sum  'C15 H17 Cl2 N O2 S Ti'
_chemical_formula_structural  '[Ti (C15 H17 N O2 S) Cl2]'
_chemical_formula_iupac  '[Ti (C15 H17 N O2 S) Cl2]'
_chemical_formula_weight  394.16
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  16.986(3)
_cell_length_b  7.441(2)
_cell_length_c  13.488(5)
_cell_angle_alpha  90
_cell_angle_beta  104.009(6)
_cell_angle_gamma  90
_cell_volume  1654.1(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  153(2)
_exptl_crystal_density_diffrn  1.583
_diffrn_ambient_temperature  153(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
  Ti 0.331293(15) 0.69417(4) 0.277298(19) 0.01795(8) Uani d . 1 . . Ti
  S 0.17831(2) 0.66306(5) 0.31665(3) 0.02000(9) Uani d . 1 . . S
  Cl2 0.34869(2) 0.52146(6) 0.14294(3) 0.02787(10) Uani d . 1 . . Cl
  Cl1 0.33643(2) 0.96324(5) 0.19387(3) 0.02807(10) Uani d . 1 . . Cl
  O1 0.22709(6) 0.82918(14) 0.31529(9) 0.0237(2) Uani d . 1 . . O
  O2 0.15367(7) 0.62264(18) 0.40846(9) 0.0303(3) Uani d . 1 . . O
  N 0.23838(7) 0.52557(17) 0.28475(10) 0.0206(3) Uani d . 1 . . N
  C2 0.09475(9) 0.7685(2) 0.12677(12) 0.0262(3) Uani d . 1 . . C
  H2 0.1438 0.8242 0.1210 0.031 Uiso calc R 1 . . H
  C9 0.28879(12) 0.2746(2) 0.40427(14) 0.0347(4) Uani d . 1 . . C
  H9A 0.2806 0.1450 0.4151 0.042 Uiso calc R 1 . . H
  H9B 0.2735 0.3415 0.4602 0.042 Uiso calc R 1 . . H
  C10 0.40332(10) 0.5020(2) 0.40671(12) 0.0259(3) Uani d . 1 . . C
  C11 0.37592(9) 0.6508(2) 0.45423(11) 0.0230(3) Uani d . 1 . . C
  H11 0.3384 0.6458 0.4962 0.028 Uiso calc R 1 . . H
  C8 0.23310(10) 0.3315(2) 0.30275(13) 0.0263(3) Uani d . 1 . . C
  H8A 0.2481 0.2646 0.2466 0.032 Uiso calc R 1 . . H
  H8B 0.1764 0.3000 0.3024 0.032 Uiso calc R 1 . . H
  C1 0.09007(9) 0.6819(2) 0.21689(12) 0.0205(3) Uani d . 1 . . C
  C6 0.01873(9) 0.5979(2) 0.22543(13) 0.0253(3) Uani d . 1 . . C
  H6 0.0160 0.5387 0.2869 0.030 Uiso calc R 1 . . H
  C4 -0.04586(10) 0.6895(2) 0.05243(13) 0.0277(3) Uani d . 1 . . C
  C14 0.45955(10) 0.5700(3) 0.35407(13) 0.0352(4) Uani d . 1 . . C
  H14 0.4887 0.5002 0.3160 0.042 Uiso calc R 1 . . H
  C12 0.41326(10) 0.8076(2) 0.42922(12) 0.0277(3) Uani d . 1 . . C
  H12 0.4048 0.9263 0.4504 0.033 Uiso calc R 1 . . H
  C3 0.02672(10) 0.7718(2) 0.04582(13) 0.0294(4) Uani d . 1 . . C
  H3 0.0294 0.8313 -0.0156 0.035 Uiso calc R 1 . . H
  C13 0.46541(10) 0.7572(3) 0.36714(13) 0.0355(4) Uani d . 1 . . C
  H13 0.4985 0.8356 0.3392 0.043 Uiso calc R 1 . . H
  C5 -0.04857(10) 0.6021(2) 0.14258(13) 0.0281(3) Uani d . 1 . . C
  H5 -0.0972 0.5442 0.1478 0.034 Uiso calc R 1 . . H
  C15 0.37894(11) 0.3081(2) 0.40972(15) 0.0373(4) Uani d . 1 . . C
  H15A 0.4115 0.2539 0.4736 0.045 Uiso calc R 1 . . H
  H15B 0.3932 0.2446 0.3519 0.045 Uiso calc R 1 . . H
  C7 -0.11863(11) 0.6956(3) -0.03720(15) 0.0401(4) Uani d . 1 . . C
  H7A -0.1589 0.6076 -0.0271 0.060 Uiso calc R 1 . . H
  H7B -0.1019 0.6670 -0.1000 0.060 Uiso calc R 1 . . H
  H7C -0.1425 0.8162 -0.0428 0.060 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 0.01365(13) 0.02624(15) 0.01405(14) 0.00061(10) 0.00355(10) -0.00074(10)
  S 0.01547(17) 0.02526(19) 0.02040(18) 0.00217(13) 0.00654(14) -0.00005(14)
  Cl2 0.0296(2) 0.0360(2) 0.01935(18) 0.00463(16) 0.00862(15) -0.00441(15)
  Cl1 0.0338(2) 0.0284(2) 0.02411(19) -0.00182(15) 0.01110(16) 0.00148(15)
  O1 0.0189(5) 0.0245(6) 0.0284(6) 0.0009(4) 0.0069(4) -0.0038(4)
  O2 0.0249(6) 0.0457(7) 0.0231(6) 0.0021(5) 0.0114(5) 0.0022(5)
  N 0.0158(6) 0.0235(6) 0.0231(6) 0.0023(5) 0.0056(5) -0.0002(5)
  C2 0.0194(7) 0.0313(8) 0.0298(8) 0.0025(6) 0.0093(6) 0.0050(7)
  C9 0.0425(10) 0.0239(8) 0.0323(9) -0.0012(7) -0.0017(8) 0.0050(7)
  C10 0.0217(7) 0.0323(9) 0.0183(7) 0.0054(6) -0.0057(6) -0.0021(6)
  C11 0.0227(7) 0.0316(8) 0.0133(7) -0.0004(6) 0.0016(6) -0.0011(6)
  C8 0.0228(8) 0.0218(8) 0.0319(9) 0.0003(6) 0.0016(6) 0.0012(6)
  C1 0.0161(7) 0.0226(7) 0.0232(7) 0.0038(5) 0.0055(6) -0.0003(6)
  C6 0.0213(7) 0.0264(8) 0.0300(8) 0.0016(6) 0.0098(6) 0.0023(7)
  C4 0.0219(8) 0.0293(8) 0.0299(8) 0.0065(6) 0.0024(6) -0.0061(7)
  C14 0.0169(7) 0.0647(13) 0.0215(8) 0.0120(8) -0.0004(6) -0.0047(8)
  C12 0.0274(8) 0.0315(9) 0.0195(7) -0.0064(7) -0.0031(6) -0.0005(6)
  C3 0.0270(8) 0.0363(9) 0.0259(8) 0.0075(7) 0.0084(7) 0.0050(7)
  C13 0.0167(7) 0.0616(12) 0.0248(8) -0.0092(8) -0.0017(6) 0.0081(8)
  C5 0.0180(7) 0.0275(8) 0.0390(9) -0.0018(6) 0.0071(7) -0.0030(7)
  C15 0.0344(10) 0.0281(9) 0.0380(10) 0.0085(7) -0.0134(8) -0.0022(7)
  C7 0.0278(9) 0.0497(12) 0.0365(10) 0.0067(8) -0.0043(8) -0.0074(8)
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 N . 2.0375(13) Y
  Ti O1 . 2.2008(11) Y
  Ti Cl2 . 2.2983(7) Y
  Ti Cl1 . 2.3087(7) Y
  Ti C12 . 2.3385(17) ?
  Ti C11 . 2.3448(17) ?
  Ti C13 . 2.3540(16) ?
  Ti C10 . 2.3567(16) ?
  Ti C14 . 2.3621(17) ?
  Ti S . 2.7849(6) ?
  S O2 . 1.4319(12) Y
  S O1 . 1.4907(12) Y
  S N . 1.5765(13) Y
  S C1 . 1.7608(16) Y
  N C8 . 1.471(2) ?
  C2 C3 . 1.385(2) ?
  C2 C1 . 1.395(2) ?
  C2 H2 . 0.9500 ?
  C9 C8 . 1.524(2) ?
  C9 C15 . 1.536(3) ?
  C9 H9A . 0.9900 ?
  C9 H9B . 0.9900 ?
  C10 C11 . 1.413(2) ?
  C10 C14 . 1.415(3) ?
  C10 C15 . 1.505(3) ?
  C11 C12 . 1.407(2) ?
  C11 H11 . 0.9500 ?
  C8 H8A . 0.9900 ?
  C8 H8B . 0.9900 ?
  C1 C6 . 1.393(2) ?
  C6 C5 . 1.392(2) ?
  C6 H6 . 0.9500 ?
  C4 C5 . 1.389(3) ?
  C4 C3 . 1.399(2) ?
  C4 C7 . 1.506(2) ?
  C14 C13 . 1.404(3) ?
  C14 H14 . 0.9500 ?
  C12 C13 . 1.409(3) ?
  C12 H12 . 0.9500 ?
  C3 H3 . 0.9500 ?
  C13 H13 . 0.9500 ?
  C5 H5 . 0.9500 ?
  C15 H15A . 0.9900 ?
  C15 H15B . 0.9900 ?
  C7 H7A . 0.9800 ?
  C7 H7B . 0.9800 ?
  C7 H7C . 0.9800 ?