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_7102488
_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
'Ti(OH)(N(CH2[C6H2(tBu)2O])3 . 1.33 C4H8O . 0.5 C6H6'
_chemical_formula_sum            'C53.33 H80.67 N O5.33 Ti'
_chemical_formula_weight         869.09
_chemical_name_common
;
(Hydroxy)(nitrilotris(4,6-di-tert -butyl-o-
phenolate))titanium(IV).1.33 tetrahydrofuran . 0.5 benzene
;
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
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_cell_volume                     23523.4(12)
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_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
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_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Bruker APEX'
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -37
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_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            84944
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_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.914049
_exptl_absorpt_correction_type   'empirical using SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_description       rod
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_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.4
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_refine_diff_density_rms         0.077
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_refine_ls_shift/esd_max         0.014
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1252P)^2^+52.0783P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2351
_refine_ls_wR_factor_obs         0.2117
_reflns_number_observed          9863
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_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b315092e.txt
_cod_data_source_block           tioh
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1252P)^2^+52.0783P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1252P)^2^+52.0783P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7102488