Mechanistic aspects of the hydrolysis and condensation of titanium alkoxides complexed by tripodal ligands†
Weymann-Schildknetch, Sandrine; Henry, Marc; Journal of the Chemical Society, Dalton Transactions  (2001) 2425–; doi:10.1039/b103398k

data_7702612
_publ_section_title
;
 Mechanistic aspects of the hydrolysis and condensation of titanium
 alkoxides complexed by tripodal ligands&#x2020;
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2425
_journal_paper_doi               10.1039/b103398k
_journal_year                    2001
_chemical_formula_moiety         C80H168N4O38Ti8
_chemical_formula_sum            'C80 H168 N4 O38 Ti8'
_chemical_formula_weight         2177.4
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                70.45(2)
_cell_angle_beta                 81.54(2)
_cell_angle_gamma                86.30(2)
_cell_formula_units_Z            1
_cell_length_a                   11.057(3)
_cell_length_b                   14.115(4)
_cell_length_c                   18.362(5)
_cell_measurement_temperature    173
_cell_volume                     2670.8(13)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1994)
_computing_data_reduction        process_MolEN_(Fair,_1990)
_computing_publication_material  BTABLE_PTABLE_CIF_IN_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.358
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9210
_exptl_absorpt_correction_type   psi_scans_(North,_Phillips,_Mathews,_1968)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.00
_refine_diff_density_min         0.90
_refine_ls_abs_structure_details ' ?'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.181
_refine_ls_hydrogen_treatment    included_not_refined
_refine_ls_matrix_type           full
_refine_ls_number_constraints    8
_refine_ls_number_parameters     525
_refine_ls_number_reflns         5089
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.078
_refine_ls_shift/esd_max         0.11
_refine_ls_shift/esd_mean        0.08
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.093
_reflns_number_observed          5089
_reflns_number_total             11266
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            b103398k.txt
_cod_data_source_block           ST874
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) +
0.0064 Fo^4^)' was changed to 'calc'. A new data item
'_refine_ls_weighting_details' was created with the value set to 'w =
4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2671(1)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        C80H168N4O38Ti8
_cod_database_code               7702612