The conversion of multinuclear μ-oxo titanium(iv) species in the reaction of Ti(O(i)Bu)(4) with branched organic acids; results of structural and spectroscopic studies.
Piszczek, P.; Radtke, A.; Muzioł, T; Richert, M.; Chojnacki, J.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 8261–8269; doi:10.1039/c2dt12338j

data_7019209
_publ_section_title
;
 The conversion of multinuclear \m-oxo titanium(iv) species in the
 reaction of Ti(O(i)Bu)(4) with branched organic acids; results of
 structural and spectroscopic studies.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8261
_journal_page_last               8269
_journal_paper_doi               10.1039/c2dt12338j
_journal_volume                  41
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_sum            'C64 H126 O27 Ti6'
_chemical_formula_weight         1615.05
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 116.13(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.421(5)
_cell_length_b                   14.310(3)
_cell_length_c                   27.301(6)
_cell_measurement_reflns_used    21148
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.937
_cell_measurement_theta_min      2.07
_cell_volume                     8916(4)
_computing_data_collection       'CrysAlis CCD'
_computing_data_reduction        'CrysAlis RED 171'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Sapphire CCD diffractometer'
_diffrn_measurement_method       'omega - 2theta'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_av_sigmaI/netI    0.1022
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19704
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         2.07
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.9499
_exptl_absorpt_correction_T_min  0.8415
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis CCD, Oxford 2001'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3432
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.13(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         8598
_refine_ls_number_restraints     270
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0960
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2491
_refine_ls_wR_factor_ref         0.2746
_reflns_number_gt                6151
_reflns_number_total             8598
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12338j.txt
_cod_data_source_block           structure3
_cod_original_cell_volume        8917(3)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7019209