Active peroxo titanium complexes: syntheses, characterization and their potential in the photooxidation of 2-propanol.
Rohe, Markus; Merz, Klaus; Chemical communications (Cambridge, England)  (2008) 862–864; doi:10.1039/b716199a

data_7102891
_publ_section_title
;
 Active peroxo titanium complexes: syntheses, characterization and
 their potential in the photooxidation of 2-propanol.
;
_journal_issue                   7
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              862
_journal_page_last               864
_journal_paper_doi               10.1039/b716199a
_journal_year                    2008
_chemical_formula_sum            'C24 H16 Li2 N4 O41 Ti4'
_chemical_formula_weight         1221.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.250(12)
_cell_angle_beta                 82.297(11)
_cell_angle_gamma                66.054(11)
_cell_formula_units_Z            2
_cell_length_a                   13.123(6)
_cell_length_b                   15.486(7)
_cell_length_c                   15.608(8)
_cell_measurement_temperature    213(2)
_cell_volume                     2869(2)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker axs CCD 1000'
_diffrn_measurement_method       'omega scan'
_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  0.0624
_diffrn_reflns_av_sigmaI/netI    0.1294
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13687
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  0.9688
_exptl_absorpt_correction_T_min  0.9390
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.483
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         9616
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1323P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2023
_refine_ls_wR_factor_ref         0.2187
_reflns_number_gt                5840
_reflns_number_total             9616
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716199a.txt
_cod_data_source_block           0708281
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7102891