#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:08:46 +0100 (vie 25 de mar de 2016) $
#$Revision: 179828 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/24/7012402.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_7012402
loop_
_publ_author_name
'Ives, Christina'
'Fillis, Elaine L.'
'Hagadorn, John R.'
_publ_section_title
;
 Lithium, titanium and vanadium dithiocarboxylatesElectronic
 supplementary information (ESI) available: additional crystallographic
 details. See http://www.rsc.org/suppdata/dt/b2/b210691d/
;
_journal_issue                   4
_journal_name_full               'Dalton Transactions'
_journal_page_first              527
_journal_paper_doi               10.1039/b210691d
_journal_year                    2003
_chemical_formula_sum            'C37 H51 Cl2 O3 S2 Ti'
_chemical_formula_weight         726.70
_chemical_name_common            (2,6-Mes2C6H3CS2)TiCl2(thf)2
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.35(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.553(6)
_cell_length_b                   15.809(6)
_cell_length_c                   16.514(5)
_cell_measurement_reflns_used    8414
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      30.381
_cell_measurement_theta_min      2.466
_cell_volume                     3711(2)
_computing_cell_refinement       'Bruker SMART/SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART CCD area detector'
_diffrn_measurement_method       ' ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            36233
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_T_max  0.8895
_exptl_absorpt_correction_T_min  0.8895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51, 33-38.'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamond
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         9861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0922P)²+0.1335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1561
_reflns_number_gt                6815
_reflns_number_total             9861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210691d.txt
_cod_data_source_block           bc397
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7012402
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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.24055(3) 0.50364(3) 0.43548(3) 0.02097(12) Uani 1 1 d . . .
S1 S 0.18108(5) 0.41487(4) 0.30581(4) 0.02427(15) Uani 1 1 d . . .
S2 S 0.31590(4) 0.54862(4) 0.31603(4) 0.02392(14) Uani 1 1 d . . .
Cl1 Cl 0.14596(5) 0.42579(4) 0.50507(4) 0.03185(16) Uani 1 1 d . . .
Cl2 Cl 0.32279(5) 0.60862(4) 0.52030(4) 0.03155(16) Uani 1 1 d . . .
O1 O 0.35050(13) 0.42036(12) 0.48124(10) 0.0285(4) Uani 1 1 d . . .
O2 O 0.13052(12) 0.59002(11) 0.40110(10) 0.0242(4) Uani 1 1 d . . .
C1 C 0.25195(17) 0.47181(15) 0.25875(14) 0.0212(5) Uani 1 1 d . . .
C2 C 0.26333(17) 0.46041(15) 0.17155(14) 0.0216(5) Uani 1 1 d . . .
C3 C 0.21035(18) 0.51134(15) 0.10771(15) 0.0232(5) Uani 1 1 d . . .
C4 C 0.23461(19) 0.51148(17) 0.03054(16) 0.0284(6) Uani 1 1 d . . .
H4 H 0.2009 0.5469 -0.0121 0.034 Uiso 1 1 calc R . .
C5 C 0.3059(2) 0.46185(18) 0.01440(16) 0.0314(6) Uani 1 1 d . . .
H5 H 0.3228 0.4648 -0.0380 0.038 Uiso 1 1 calc R . .
C6 C 0.3531(2) 0.40730(18) 0.07511(16) 0.0310(6) Uani 1 1 d . . .
H6 H 0.4007 0.3713 0.0631 0.037 Uiso 1 1 calc R . .
C7 C 0.33172(17) 0.40452(16) 0.15387(15) 0.0232(5) Uani 1 1 d . . .
C8 C 0.37923(18) 0.33814(16) 0.21272(15) 0.0237(5) Uani 1 1 d . . .
C9 C 0.33219(18) 0.26176(16) 0.21968(15) 0.0260(5) Uani 1 1 d . . .
C10 C 0.37873(19) 0.19778(17) 0.26999(16) 0.0290(6) Uani 1 1 d . . .
H10 H 0.3459 0.1470 0.2758 0.035 Uiso 1 1 calc R . .
C11 C 0.47207(19) 0.20582(17) 0.31218(15) 0.0284(6) Uani 1 1 d . . .
C12 C 0.51845(19) 0.28158(17) 0.30375(16) 0.0281(6) Uani 1 1 d . . .
H12 H 0.5822 0.2881 0.3318 0.034 Uiso 1 1 calc R . .
C13 C 0.47349(18) 0.34826(16) 0.25494(15) 0.0261(5) Uani 1 1 d . . .
C14 C 0.23232(19) 0.24743(18) 0.17168(18) 0.0327(6) Uani 1 1 d . . .
H14A H 0.2136 0.1890 0.1796 0.039 Uiso 1 1 calc R . .
H14B H 0.2290 0.2577 0.1126 0.039 Uiso 1 1 calc R . .
H14C H 0.1898 0.2864 0.1918 0.039 Uiso 1 1 calc R . .
C15 C 0.5218(2) 0.13542(19) 0.36511(19) 0.0386(7) Uani 1 1 d . . .
H15A H 0.5611 0.1040 0.3341 0.046 Uiso 1 1 calc R . .
H15B H 0.4753 0.0971 0.3803 0.046 Uiso 1 1 calc R . .
H15C H 0.5615 0.1592 0.4155 0.046 Uiso 1 1 calc R . .
C16 C 0.52614(19) 0.42960(17) 0.24977(18) 0.0317(6) Uani 1 1 d . . .
H16A H 0.5864 0.4281 0.2899 0.038 Uiso 1 1 calc R . .
H16B H 0.4887 0.4774 0.2624 0.038 Uiso 1 1 calc R . .
H16C H 0.5375 0.4361 0.1937 0.038 Uiso 1 1 calc R . .
C17 C 0.12652(18) 0.56175(15) 0.11781(14) 0.0225(5) Uani 1 1 d . . .
C18 C 0.04056(18) 0.52024(16) 0.11440(14) 0.0242(5) Uani 1 1 d . . .
C19 C -0.03953(19) 0.56824(17) 0.11642(15) 0.0269(6) Uani 1 1 d . . .
H19 H -0.0971 0.5399 0.1163 0.032 Uiso 1 1 calc R . .
C20 C -0.03776(19) 0.65593(17) 0.11852(15) 0.0291(6) Uani 1 1 d . . .
C21 C 0.0479(2) 0.69560(16) 0.12104(15) 0.0285(6) Uani 1 1 d . . .
H21 H 0.0503 0.7556 0.1226 0.034 Uiso 1 1 calc R . .
C22 C 0.13042(19) 0.65102(16) 0.12136(14) 0.0256(5) Uani 1 1 d . . .
C23 C 0.03032(19) 0.42558(15) 0.10468(16) 0.0262(5) Uani 1 1 d . . .
H23A H -0.0314 0.4083 0.1137 0.031 Uiso 1 1 calc R . .
H23B H 0.0799 0.3976 0.1454 0.031 Uiso 1 1 calc R . .
H23C H 0.0358 0.4094 0.0486 0.031 Uiso 1 1 calc R . .
C24 C -0.1267(2) 0.70611(19) 0.11592(19) 0.0389(7) Uani 1 1 d . . .
H24A H -0.1392 0.7095 0.1718 0.047 Uiso 1 1 calc R . .
H24B H -0.1795 0.6781 0.0789 0.047 Uiso 1 1 calc R . .
H24C H -0.1190 0.7633 0.0954 0.047 Uiso 1 1 calc R . .
C25 C 0.22171(19) 0.69721(17) 0.12526(17) 0.0326(6) Uani 1 1 d . . .
H25A H 0.2113 0.7582 0.1287 0.039 Uiso 1 1 calc R . .
H25B H 0.2455 0.6848 0.0753 0.039 Uiso 1 1 calc R . .
H25C H 0.2679 0.6787 0.1743 0.039 Uiso 1 1 calc R . .
C26 C 0.40903(19) 0.37281(17) 0.43604(16) 0.0285(6) Uani 1 1 d . . .
H26A H 0.4602 0.4087 0.4239 0.034 Uiso 1 1 calc R . .
H26B H 0.3711 0.3509 0.3832 0.034 Uiso 1 1 calc R . .
C27 C 0.4482(2) 0.30163(18) 0.49305(17) 0.0381(7) Uani 1 1 d . . .
H27A H 0.5085 0.2811 0.4819 0.046 Uiso 1 1 calc R . .
H27B H 0.4033 0.2539 0.4878 0.046 Uiso 1 1 calc R . .
C28 C 0.4622(2) 0.34245(19) 0.57773(16) 0.0337(6) Uani 1 1 d . . .
H28A H 0.4626 0.2995 0.6214 0.040 Uiso 1 1 calc R . .
H28B H 0.5218 0.3747 0.5908 0.040 Uiso 1 1 calc R . .
C29 C 0.3789(2) 0.4003(2) 0.56990(17) 0.0449(8) Uani 1 1 d . . .
H29A H 0.3271 0.3719 0.5895 0.054 Uiso 1 1 calc R . .
H29B H 0.3964 0.4524 0.6028 0.054 Uiso 1 1 calc R . .
C30 C 0.10086(19) 0.63458(17) 0.32252(16) 0.0288(6) Uani 1 1 d . . .
H30A H 0.0831 0.5940 0.2762 0.035 Uiso 1 1 calc R . .
H30B H 0.1520 0.6712 0.3116 0.035 Uiso 1 1 calc R . .
C31 C 0.0174(2) 0.68680(19) 0.33200(17) 0.0356(7) Uani 1 1 d . . .
H31A H -0.0417 0.6541 0.3162 0.043 Uiso 1 1 calc R . .
H31B H 0.0122 0.7388 0.2978 0.043 Uiso 1 1 calc R . .
C32 C 0.0392(2) 0.70805(18) 0.42446(17) 0.0351(7) Uani 1 1 d . . .
H32A H 0.0836 0.7561 0.4370 0.042 Uiso 1 1 calc R . .
H32B H -0.0188 0.7217 0.4440 0.042 Uiso 1 1 calc R . .
C33 C 0.0831(2) 0.62740(18) 0.46258(16) 0.0301(6) Uani 1 1 d . . .
H33A H 0.1289 0.6393 0.5149 0.036 Uiso 1 1 calc R . .
H33B H 0.0343 0.5886 0.4745 0.036 Uiso 1 1 calc R . .
O1S O 0.23028(17) 0.56136(14) -0.18634(14) 0.0490(6) Uani 1 1 d . . .
C1S C 0.3100(3) 0.6789(3) -0.1148(2) 0.0626(11) Uani 1 1 d . . .
H1S1 H 0.2760 0.6724 -0.0700 0.075 Uiso 1 1 calc R . .
H1S2 H 0.3242 0.7389 -0.1210 0.075 Uiso 1 1 calc R . .
H1S3 H 0.3688 0.6467 -0.1015 0.075 Uiso 1 1 calc R . .
C2S C 0.2507(2) 0.6468(2) -0.1938(2) 0.0470(8) Uani 1 1 d . . .
H2S1 H 0.1914 0.6796 -0.2075 0.056 Uiso 1 1 calc R . .
H2S2 H 0.2844 0.6545 -0.2394 0.056 Uiso 1 1 calc R . .
C3S C 0.1896(3) 0.5210(2) -0.2635(2) 0.0566(10) Uani 1 1 d . . .
H3S1 H 0.1896 0.4591 -0.2544 0.068 Uiso 1 1 calc R . .
H3S2 H 0.2301 0.5325 -0.3034 0.068 Uiso 1 1 calc R . .
C4S C 0.0915(3) 0.5484(2) -0.3016(2) 0.0485(8) Uani 1 1 d . . .
H4S1 H 0.0523 0.5443 -0.2603 0.058 Uiso 1 1 calc R . .
H4S2 H 0.0657 0.5117 -0.3489 0.058 Uiso 1 1 calc R . .
H4S3 H 0.0923 0.6070 -0.3207 0.058 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 O2 174.66(7) . . ?
O1 Ti1 Cl1 88.64(6) . . ?
O2 Ti1 Cl1 88.85(6) . . ?
O1 Ti1 Cl2 88.63(7) . . ?
O2 Ti1 Cl2 87.89(6) . . ?
Cl1 Ti1 Cl2 111.23(4) . . ?
O1 Ti1 S1 93.05(6) . . ?
O2 Ti1 S1 91.65(6) . . ?
Cl1 Ti1 S1 89.61(4) . . ?
Cl2 Ti1 S1 159.14(3) . . ?
O1 Ti1 S2 91.88(6) . . ?
O2 Ti1 S2 92.23(6) . . ?
Cl1 Ti1 S2 157.87(3) . . ?
Cl2 Ti1 S2 90.91(3) . . ?
S1 Ti1 S2 68.26(3) . . ?
C1 S1 Ti1 87.81(9) . . ?
C1 S2 Ti1 87.49(9) . . ?
C26 O1 C29 109.19(19) . . ?
C26 O1 Ti1 128.90(14) . . ?
C29 O1 Ti1 121.90(16) . . ?
C30 O2 C33 109.10(19) . . ?
C30 O2 Ti1 128.42(15) . . ?
C33 O2 Ti1 121.45(14) . . ?
C2 C1 S1 125.91(18) . . ?
C2 C1 S2 117.66(18) . . ?
S1 C1 S2 116.43(14) . . ?
C7 C2 C3 119.9(2) . . ?
C7 C2 C1 120.3(2) . . ?
C3 C2 C1 119.6(2) . . ?
C4 C3 C2 118.5(2) . . ?
C4 C3 C17 118.3(2) . . ?
C2 C3 C17 123.1(2) . . ?
C5 C4 C3 121.8(2) . . ?
C4 C5 C6 119.6(3) . . ?
C5 C6 C7 121.1(3) . . ?
C6 C7 C2 118.7(2) . . ?
C6 C7 C8 117.5(2) . . ?
C2 C7 C8 123.7(2) . . ?
C9 C8 C13 119.8(2) . . ?
C9 C8 C7 119.4(2) . . ?
C13 C8 C7 120.5(2) . . ?
C10 C9 C8 119.4(2) . . ?
C10 C9 C14 119.6(2) . . ?
C8 C9 C14 121.0(2) . . ?
C9 C10 C11 122.1(3) . . ?
C10 C11 C12 117.9(2) . . ?
C10 C11 C15 121.3(3) . . ?
C12 C11 C15 120.7(2) . . ?
C11 C12 C13 121.8(2) . . ?
C12 C13 C8 119.0(2) . . ?
C12 C13 C16 119.6(2) . . ?
C8 C13 C16 121.4(2) . . ?
C18 C17 C22 119.8(2) . . ?
C18 C17 C3 119.2(2) . . ?
C22 C17 C3 120.7(2) . . ?
C19 C18 C17 119.1(2) . . ?
C19 C18 C23 118.5(2) . . ?
C17 C18 C23 122.3(2) . . ?
C20 C19 C18 122.2(3) . . ?
C19 C20 C21 117.6(2) . . ?
C19 C20 C24 120.9(3) . . ?
C21 C20 C24 121.5(3) . . ?
C20 C21 C22 122.7(2) . . ?
C21 C22 C17 118.6(2) . . ?
C21 C22 C25 120.5(2) . . ?
C17 C22 C25 120.9(2) . . ?
O1 C26 C27 104.5(2) . . ?
C26 C27 C28 102.6(2) . . ?
C29 C28 C27 103.5(2) . . ?
O1 C29 C28 105.5(2) . . ?
O2 C30 C31 105.3(2) . . ?
C30 C31 C32 103.0(2) . . ?
C33 C32 C31 102.2(2) . . ?
O2 C33 C32 105.8(2) . . ?
C2S O1S C3S 114.0(3) . . ?
O1S C2S C1S 110.3(3) . . ?
O1S C3S C4S 114.9(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O1 2.0851(19) . ?
Ti1 O2 2.0886(18) . ?
Ti1 Cl1 2.3254(10) . ?
Ti1 Cl2 2.3305(10) . ?
Ti1 S1 2.5517(11) . ?
Ti1 S2 2.5542(11) . ?
S1 C1 1.679(3) . ?
S2 C1 1.691(3) . ?
O1 C26 1.456(3) . ?
O1 C29 1.469(3) . ?
O2 C30 1.458(3) . ?
O2 C33 1.469(3) . ?
C1 C2 1.495(3) . ?
C2 C7 1.407(3) . ?
C2 C3 1.417(3) . ?
C3 C4 1.393(4) . ?
C3 C17 1.496(4) . ?
C4 C5 1.371(4) . ?
C5 C6 1.388(4) . ?
C6 C7 1.401(4) . ?
C7 C8 1.495(3) . ?
C8 C9 1.405(4) . ?
C8 C13 1.409(4) . ?
C9 C10 1.390(4) . ?
C9 C14 1.516(4) . ?
C10 C11 1.394(4) . ?
C11 C12 1.396(4) . ?
C11 C15 1.502(4) . ?
C12 C13 1.401(4) . ?
C13 C16 1.509(4) . ?
C17 C18 1.403(4) . ?
C17 C22 1.413(3) . ?
C18 C19 1.397(4) . ?
C18 C23 1.509(3) . ?
C19 C20 1.387(4) . ?
C20 C21 1.389(4) . ?
C20 C24 1.511(4) . ?
C21 C22 1.391(4) . ?
C22 C25 1.505(4) . ?
C26 C27 1.499(4) . ?
C27 C28 1.514(4) . ?
C28 C29 1.501(4) . ?
C30 C31 1.504(4) . ?
C31 C32 1.529(4) . ?
C32 C33 1.502(4) . ?
O1S C2S 1.395(4) . ?
O1S C3S 1.435(4) . ?
C1S C2S 1.491(5) . ?
C3S C4S 1.495(5) . ?
