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_2017409
_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]'
_chemical_formula_moiety         'C18 H18 Cl2 O2 S2 Ti'
_chemical_formula_sum            'C18 H18 Cl2 O2 S2 Ti'
_chemical_formula_weight         449.24
_chemical_name_systematic
dichlorido{2,2'-[cyclohexane-1,2-diylbis(sulfanediyl)]diphenolato}titanium(IV)
_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                 104.195(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4627(7)
_cell_length_b                   16.8985(4)
_cell_length_c                   12.0810(11)
_cell_measurement_reflns_used    82760
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.32
_cell_measurement_theta_min      2.91
_cell_volume                     1872.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP3 (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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'omega 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  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            257682
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    0.975
_exptl_absorpt_correction_T_max  0.8441
_exptl_absorpt_correction_T_min  0.7586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS in PLATON; Spek, 2009)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.727
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         28176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.239
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;calc w=1/[\s\^2\^(Fo\^2\^)+(0.0269P)\^2\^+0.5527P] where
 P=(Fo\^2\^+2Fc\^2\^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                22536
_reflns_number_total             28176
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3350.cif
_cod_data_source_block           IIa
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2017409
_cod_database_fobs_code          2017409