#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011918.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_2011918
loop_
_publ_author_name
'Lensink, Cornelis'
'Gainsford, Graeme J.'
'Baxter, Neville I.'
_publ_section_title
;
Bis(\m-{N-[\h^5^-2-(cyclopentadienyl)ethyl]-p-toluenesulfonamido-N,O:O'})
bis[bis(trifluoromethanesulfonato-O)titanium(II)] bis(dichloromethane) solvate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              368
_journal_page_last               369
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac
'[Ti2 (C F3 O3 S)4 (C14 H15 N O2 S)2] , 2C H2 Cl2'
_chemical_formula_moiety         'C32 H30 F12 N2 O16 S6 Ti2 , 2C H2 Cl2'
_chemical_formula_sum            'C34 H34 Cl4 F12 N2 O16 S6 Ti2'
_chemical_formula_weight         1384.6
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.233(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.551(4)
_cell_length_b                   15.068(5)
_cell_length_c                   15.218(5)
_cell_measurement_temperature    173(2)
_cell_volume                     2644.4(16)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.739
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (24
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (31 time).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2011918
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'
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 .83851(6) .01528(6) .11056(5) .0285(2) Uani d . 1 . . Ti
Cl2 .98422(18) .65322(15) .14334(14) .0947(7) Uani d . 1 . . Cl
Cl3 1.21642(17) .71809(15) .18596(16) .1016(7) Uani d . 1 . . Cl
S1 1.07958(9) -.01810(8) .10549(7) .0285(3) Uani d . 1 A . S
S2 .79252(11) -.10265(10) .29089(9) .0419(3) Uani d . 1 . . S
O1 .9924(2) -.0887(2) .0968(2) .0308(7) Uani d . 1 . . O
O2 1.1510(2) -.0063(2) .0297(2) .0362(8) Uani d . 1 . . O
O3 .8536(2) -.0405(2) .2347(2) .0324(8) Uani d . 1 . . O
O4 .6699(3) -.0949(4) .2808(3) .0790(15) Uani d . 1 . . O
O5 .8443(4) -.1885(3) .2936(3) .0753(14) Uani d . 1 . . O
O6 .7381(2) -.0942(2) .0814(2) .0331(8) Uani d . 1 . . O
N5 .9998(3) .0645(3) .1229(3) .0315(9) Uani d . 1 . . N
F1 .7902(4) .0254(3) .4072(2) .0984(15) Uani d . 1 . . F
F2 .9400(3) -.0564(3) .4203(2) .0881(13) Uani d . 1 . . F
F3 .7791(3) -.1052(3) .4615(2) .0757(11) Uani d . 1 . . F
F5 .6605(5) -.2705(3) .1181(3) .1167(18) Uani d . 1 . . F
F6 .5431(5) -.2764(3) .0037(3) .1216(18) Uani d . 1 . . F
C1 1.1787(4) -.0356(3) .1957(3) .0312(11) Uani d . 1 . . C
C2 1.2966(4) -.0402(3) .1862(3) .0390(13) Uani d . 1 A . C
H2 1.3270 -.0326 .1300 .047 Uiso calc R 1 . . H
C3 1.3704(4) -.0560(4) .2598(3) .0394(13) Uani d . 1 . . C
H3 1.4513 -.0607 .2527 .047 Uiso calc R 1 A . H
C4 1.3301(4) -.0651(4) .3424(3) .0390(12) Uani d . 1 A . C
C5 1.2108(4) -.0590(5) .3511(3) .0605(18) Uani d . 1 . . C
H5 1.1807 -.0647 .4076 .073 Uiso calc R 1 A . H
C6 1.1353(4) -.0449(5) .2782(3) .0572(18) Uani d . 1 A . C
H6 1.0542 -.0415 .2849 .069 Uiso calc R 1 . . H
C7 1.4110(4) -.0789(4) .4229(3) .0515(15) Uani d . 1 . . C
H7A 1.4915 -.0736 .4064 .077 Uiso calc R 1 A . H
H7B 1.3985 -.1381 .4472 .077 Uiso calc R 1 . . H
H7C 1.3955 -.0338 .4672 .077 Uiso calc R 1 . . H
C8 1.0435(4) .1579(4) .1282(4) .0513(15) Uani d . 1 A . C
H8A 1.0520 .1827 .0686 .062 Uiso calc R 1 . . H
H8B 1.1194 .1608 .1616 .062 Uiso calc R 1 . . H
C9 .9526(5) .2077(4) .1752(5) .072(2) Uani d . 1 . . C
H9A .9549 .2715 .1598 .086 Uiso calc R 1 A . H
H9B .9672 .2018 .2396 .086 Uiso calc R 1 . . H
C10 .8343(4) .1688(3) .1472(4) .0458(14) Uani d . 1 A . C
C11 .7878(5) .1600(4) .0605(4) .0520(15) Uani d . 1 . . C
H11 .8175 .1900 .0076 .062 Uiso calc R 1 A . H
C12 .6870(5) .1105(4) .0621(4) .0534(16) Uani d . 1 A . C
H12 .6316 .0995 .0103 .064 Uiso calc R 1 . . H
C13 .6683(4) .0874(4) .1490(4) .0486(15) Uani d . 1 . . C
H13 .5974 .0583 .1704 .058 Uiso calc R 1 A . H
C14 .7611(4) .1239(3) .2024(4) .0430(13) Uani d . 1 A . C
H14 .7675 .1241 .2682 .052 Uiso calc R 1 . . H
C15 .8282(5) -.0569(4) .4004(4) .0537(15) Uani d . 1 . . C
C17 1.07462(14) .70718(12) .22095(13) .079(2) Uani d . 1 . . C
H17A 1.0768 .6734 .2768 .095 Uiso calc R 1 . . H
H17B 1.0428 .7668 .2323 .095 Uiso calc R 1 . . H
S3A .62669(14) -.12168(12) .03894(13) .0375(7) Uani d PR .633(4) A 1 S
O7A .59481(14) -.08620(12) -.04203(13) .057(2) Uani d PR .633(4) A 1 O
O8A .53096(14) -.10674(12) .08949(13) .064(2) Uani d PR .633(4) A 1 O
F4A .73983(14) -.26102(12) -.00672(13) .114(3) Uani d PR .633(4) A 1 F
C16A .65148(14) -.24094(12) .03861(13) .060(3) Uani d PR .633(4) A 1 C
S3B .66565(14) -.14196(12) .00526(13) .0462(14) Uani d PR .367(4) A 2 S
O7B .73007(14) -.20564(12) -.05202(13) .077(5) Uani d PR .367(4) A 2 O
O8B .62735(14) -.11432(12) -.06406(13) .068(4) Uani d PR .367(4) A 2 O
F4B .51622(14) -.17130(12) .11759(13) .070(3) Uani d PR .367(4) A 2 F
C16B .58562(14) -.21747(12) .06659(13) .054(5) Uiso d PR .367(4) A 2 C
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 .0172(4) .0350(5) .0332(5) .0014(4) .0006(3) .0002(4)
Cl2 .0852(14) .1100(17) .0861(14) .0010(12) -.0194(11) -.0298(12)
Cl3 .0699(13) .0981(16) .136(2) .0004(11) -.0033(12) .0263(14)
S1 .0157(5) .0393(7) .0302(6) -.0001(5) -.0012(4) .0026(6)
S2 .0331(7) .0511(9) .0421(8) -.0083(6) .0087(6) .0022(7)
O1 .0212(16) .040(2) .0314(17) -.0021(14) .0010(13) .0007(15)
O2 .0178(15) .061(2) .0299(17) -.0002(15) -.0004(13) .0083(16)
O3 .0217(15) .045(2) .0308(18) .0011(14) .0037(13) .0004(15)
O4 .031(2) .152(5) .055(3) -.021(3) .0088(19) .020(3)
O5 .104(4) .042(3) .082(3) .000(2) .034(3) .006(2)
O6 .0197(16) .044(2) .0357(18) -.0018(14) -.0011(13) .0021(16)
N5 .0200(19) .034(2) .039(2) .0003(17) -.0041(16) .0044(19)
F1 .168(4) .074(3) .055(2) .030(3) .020(3) -.009(2)
F2 .056(2) .157(4) .050(2) -.018(2) -.0075(18) .007(2)
F3 .086(3) .098(3) .046(2) -.007(2) .0214(19) .016(2)
F5 .153(4) .071(3) .119(4) -.022(3) -.047(3) .053(3)
F6 .144(4) .078(3) .137(4) -.062(3) -.037(3) -.014(3)
C1 .022(2) .040(3) .031(3) .001(2) -.0051(19) .004(2)
C2 .023(2) .058(4) .036(3) -.003(2) .002(2) .010(3)
C3 .021(2) .057(3) .039(3) .002(2) -.002(2) .008(3)
C4 .027(3) .054(3) .036(3) .005(2) -.004(2) -.003(3)
C5 .029(3) .127(6) .026(3) .007(3) .001(2) -.001(3)
C6 .024(3) .114(6) .034(3) .008(3) .000(2) -.001(3)
C7 .036(3) .083(5) .033(3) .009(3) -.008(2) -.003(3)
C8 .028(3) .042(3) .084(4) -.007(2) -.002(3) .002(3)
C9 .051(4) .040(4) .124(6) -.007(3) .005(4) -.016(4)
C10 .035(3) .030(3) .073(4) .009(2) .005(3) -.005(3)
C11 .048(4) .042(3) .067(4) .017(3) .009(3) .016(3)
C12 .034(3) .062(4) .062(4) .028(3) -.015(3) -.004(3)
C13 .022(3) .049(4) .077(4) .007(2) .014(3) -.008(3)
C14 .038(3) .037(3) .055(3) .015(2) .006(3) -.009(3)
C15 .056(4) .060(4) .046(4) .006(3) .012(3) .005(3)
C17 .078(5) .084(5) .074(5) -.019(4) .007(4) -.019(4)
S3A .0243(12) .0412(14) .0465(15) -.0019(10) -.0036(10) -.0077(11)
O7A .051(4) .069(5) .048(4) -.023(4) -.033(3) .025(4)
O8A .019(3) .088(6) .084(5) -.001(3) .008(3) -.038(4)
F4A .078(5) .090(6) .175(9) .026(4) .013(5) -.062(6)
C16A .052(6) .056(7) .071(7) -.016(5) -.008(5) .000(6)
S3B .036(2) .056(3) .046(3) -.010(2) -.005(2) .003(2)
O7B .042(7) .125(13) .067(9) .004(8) .029(6) -.036(9)
O8B .082(9) .085(10) .037(7) -.016(8) .000(7) .013(7)
F4B .054(6) .097(9) .060(6) -.007(6) .020(5) -.012(6)
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 N5 . 2.004(4) y
Ti1 O6 . 2.051(3) y
Ti1 O3 . 2.066(3) y
Ti1 O2 3_755 2.149(3) y
Ti1 C13 . 2.349(5) y
Ti1 C12 . 2.350(5) y
Ti1 C14 . 2.360(5) y
Ti1 C11 . 2.372(5) y
Ti1 C10 . 2.381(5) y
Ti1 O1 . 2.388(3) y
Ti1 S1 . 2.8350(16) n
Cl2 C17 . 1.734(2) y
Cl3 C17 . 1.758(3) y
S1 O2 . 1.466(3) y
S1 O1 . 1.467(3) y
S1 N5 . 1.579(4) y
S1 C1 . 1.758(4) y
S2 O4 . 1.421(4) y
S2 O5 . 1.425(4) n
S2 O3 . 1.474(3) y
S2 C15 . 1.829(6) y
O2 Ti1 3_755 2.149(3) n
O6 S3A . 1.467(3) n
O6 S3B . 1.565(3) n
N5 C8 . 1.497(6) y
F1 C15 . 1.321(7) y
F2 C15 . 1.310(7) n
F3 C15 . 1.333(6) n
F5 C16A . 1.288(5) n
F5 C16B . 1.387(4) n
F6 C16B . 1.376(4) n
F6 C16A . 1.435(4) n
C1 C2 . 1.380(6) n
C1 C6 . 1.384(7) n
C2 C3 . 1.389(6) n
C3 C4 . 1.372(7) n
C4 C5 . 1.395(7) n
C4 C7 . 1.512(7) n
C5 C6 . 1.388(7) n
C8 C9 . 1.504(8) y
C9 C10 . 1.525(8) y
C10 C14 . 1.401(7) y
C10 C11 . 1.402(8) n
C11 C12 . 1.384(8) n
C12 C13 . 1.397(8) n
C13 C14 . 1.418(7) n
S3A O7A . 1.3742 n
S3A O8A . 1.4004 n
S3A C16A . 1.8196 n
F4A C16A . 1.2994 n
S3B O8B . 1.1956 n
S3B O7B . 1.5189 n
S3B C16B . 1.7657 n
O7B O8B . 1.8193 n
F4B C16B . 1.3413 n