μ-Oxo-bis{isopropoxo[2,2'-(methylenedithio)bis(6-<i>tert</i>-butyl-4-methylphenolato)]titanium(IV)}
Roberto Centore; Angela Tuzi; Carmine Capacchione; Leone Oliva; Acta Crystallographica Section E 62 (2006) m2944–m2946; doi:10.1107/S1600536806041419

data_2211107
_publ_section_title
\m-Oxo-bis{isopropoxo[2,2'-(methylenedithio)bis(6-<i>tert</i>-butyl-4-methylphenolato)]titanium(IV)}
_journal_coeditor_code           LH2200
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2944
_journal_page_last               m2946
_journal_paper_doi               10.1107/S1600536806041419
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ti2 (C3 H7 O)2 (C23 H30 O2 S2)2 O]'
_chemical_formula_moiety         'C52 H74 O7 S4 Ti2'
_chemical_formula_sum            'C52 H74 O7 S4 Ti2'
_chemical_formula_weight         1035.15
_chemical_name_systematic
;
\m-Oxo-bis{isopropoxo[2,2'-(methylenedithio)bis(6-tert-butyl-4-
methylphenolato)]titanium(IV)}
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 124.53(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.809(3)
_cell_length_b                   22.381(7)
_cell_length_c                   21.435(7)
_cell_measurement_reflns_used    211
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.393
_cell_measurement_theta_min      3.204
_cell_volume                     5458(3)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg <i>et al.</i>,  2000)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_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  0.0630
_diffrn_reflns_av_sigmaI/netI    0.1018
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41182
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  0.9387
_exptl_absorpt_correction_T_min  0.8349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker Nonius, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.503
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         12358
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0655P)^2^+1.7819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1391
_reflns_number_gt                7100
_reflns_number_total             12358
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2200.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211107
_cod_database_fobs_code          2211107