Lithium, titanium and vanadium dithiocarboxylatesElectronic supplementary information (ESI) available: additional crystallographic details. See http://www.rsc.org/suppdata/dt/b2/b210691d/
Ives, Christina; Fillis, Elaine L.; Hagadorn, John R.; Dalton Transactions  (2003) 527–; doi:10.1039/b210691d

data_7012403
_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            'C83 H113 Cl2 N O S4 Ti'
_chemical_formula_weight         1387.78
_chemical_name_common            (2,6-Trip2C6H3CS2)2TiCl2(py)2a2py
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.0020(10)
_cell_angle_beta                 78.0300(10)
_cell_angle_gamma                68.3500(10)
_cell_formula_units_Z            2
_cell_length_a                   12.7871(7)
_cell_length_b                   16.9214(9)
_cell_length_c                   20.3901(11)
_cell_measurement_reflns_used    8316
_cell_measurement_temperature    135(2)
_cell_measurement_theta_max      30.899
_cell_measurement_theta_min      2.315
_cell_volume                     3988.6(4)
_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      135(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            56179
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51, 33-38.'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     780
_refine_ls_number_reflns         18248
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0694P)^2^+4.0850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.1722
_reflns_number_gt                13638
_reflns_number_total             18248
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210691d.txt
_cod_data_source_block           bc411
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012403