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_7012402
_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       ' \w 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/[\s^2^(Fo^2^)+(0.0922P)^2^+0.1335P] where P=(Fo^2^+2Fc^2^)/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