Titanium complexes with sulfur-linked bis(phenolate) ligands
Dols, Thomas S.; Spaniol, Thomas P.; Okuda, Jun; Acta Crystallographica Section C 65 (2009) m443–m446; doi:10.1107/S0108270109042280

data_2017410
_publ_section_title
;
 Titanium complexes with sulfur-linked bis(phenolate) ligands
;
_journal_coeditor_code           SK3350
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m443
_journal_page_last               m446
_journal_paper_doi               10.1107/S0108270109042280
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ti (C18 H18 O2 S2) Cl2], 0.5C7 H8'
_chemical_formula_moiety         'C18 H18 Cl2 O2 S2 Ti, 0.5(C7 H8)'
_chemical_formula_sum            'C21.5 H22 Cl2 O2 S2 Ti'
_chemical_formula_weight         445.31
_chemical_name_systematic
;dichlorido{2,2'-[cyclohexane-1,2-diylbis(sulfanediyl)]diphenolato}titanium(IV)
toluene
 hemisolvate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.8990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7622(3)
_cell_length_b                   16.3667(4)
_cell_length_c                   14.5713(4)
_cell_measurement_reflns_used    8975
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.84
_cell_measurement_theta_min      2.49
_cell_volume                     2227.60(11)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0674
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            179195
_diffrn_reflns_theta_full        47.79
_diffrn_reflns_theta_max         47.79
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.9219
_exptl_absorpt_correction_T_min  0.7550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(PLATON in MULABS; Spek, 2009)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.474
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         20925
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0356P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0874
_reflns_number_gt                13853
_reflns_number_total             20925
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3350.cif
_cod_data_source_block           IIb
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C21.5 H22 Cl2 O2 S2 Ti1'
_cod_database_code               2017410
_cod_database_fobs_code          2017410