Remarkable thermodynamic stability toward hydrolysis of tripodal titanium alkoxides.
Ugrinova, Vesela; Ellis, Gregory A; Brown, Seth N; Chemical communications (Cambridge, England)  (2004) 468–469; doi:10.1039/b315092e

data_7102489
_publ_section_title
;
 Remarkable thermodynamic stability toward hydrolysis of tripodal
 titanium alkoxides.
;
_journal_issue                   4
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              468
_journal_page_last               469
_journal_paper_doi               10.1039/b315092e
_journal_year                    2004
_chemical_formula_moiety         'O(Ti(N(CH2[C6H2(tBu)2O])3)2 . 4 C6H6'
_chemical_formula_sum            'C114 H156 N2 O7 Ti2'
_chemical_formula_weight         1762.21
_chemical_name_common
;
mu-oxobis(nitrilotris(4,6-di-tert-butyl-o-
phenolate))titanium(IV) tetrabenzene solvate
;
_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                78.5890(10)
_cell_angle_beta                 88.7830(10)
_cell_angle_gamma                76.1170(10)
_cell_formula_units_Z            2
_cell_length_a                   15.7339(7)
_cell_length_b                   16.6517(8)
_cell_length_c                   20.8769(10)
_cell_measurement_reflns_used    8016
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.288
_cell_measurement_theta_min      2.366
_cell_volume                     5203.0(4)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '\w scans'
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56252
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.938993
_exptl_absorpt_correction_type   'empirical using SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.307
_refine_ls_goodness_of_fit_obs   1.399
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1155
_refine_ls_number_reflns         25768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.307
_refine_ls_restrained_S_obs      1.399
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_obs          0.0713
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0878P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2039
_refine_ls_wR_factor_obs         0.1932
_reflns_number_observed          20329
_reflns_number_total             25768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b315092e.txt
_cod_data_source_block           ti-o-ti
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7102489