Synthesis and Catalytic Activity of Titanium Silsesquioxane Frameworks as Models of Titanium Active Surface Sites of Controlled Nuclearity
Giovenzana, Tommaso; Guidotti, Matteo; Lucenti, Elena; Orbelli Biroli, Alessio; Sordelli, Laura; Sironi, Angelo; Ugo, Renato; Organometallics 29 (2010) 6687–; doi:10.1021/om100636h

data_4066788
_publ_section_title
;
 Synthesis and Catalytic Activity of Titanium Silsesquioxane Frameworks as
 Models of Titanium Active Surface Sites of Controlled Nuclearity
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              6687
_journal_paper_doi               10.1021/om100636h
_journal_volume                  29
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_sum            'C97 H177 Cl3 O26 Si16 Ti'
_chemical_formula_weight         2363.08
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-05-11T16:52:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   19.851(1)
_cell_length_b                   23.383(2)
_cell_length_c                   26.261(2)
_cell_measurement_temperature    150(2)
_cell_volume                     12189.7(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            149818
_diffrn_reflns_theta_full        28.82
_diffrn_reflns_theta_max         28.82
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5056
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.012(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1288
_refine_ls_number_reflns         31404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          0.925
_refine_ls_shift/su_mean         0.05
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+2.7523P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                28541
_reflns_number_total             31404
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100636h_si_002.cif
_cod_data_source_block           tom177_150k
_cod_original_cell_volume        12190(2)
_cod_database_code               4066788