General principles driving the chemical reactivity of titanium(IV) alkoxides
Frédérique Biechel; Julien Dubuc; Marc Henry; New J. Chem. 28 (2004) 764–769; doi:10.1039/b312486j

data_7050233
_publ_section_title
;
 General principles driving the chemical reactivity of titanium(IV)
 alkoxides
;
_journal_issue                   6
_journal_name_full               'New J. Chem.'
_journal_page_first              764
_journal_page_last               769
_journal_paper_doi               10.1039/b312486j
_journal_volume                  28
_journal_year                    2004
_chemical_compound_source        Synthetic
_chemical_formula_moiety         C39H96O24Ti7
_chemical_formula_structural
'[Ti7(\m2-O(CH2)3-O)(\m4-O)2(\m3-O)2(\m2-OC2H5)8(OC2H5)10]'
_chemical_formula_sum            'C39 H96 O24 Ti7'
_chemical_formula_weight         1284.49
_chemical_name_common            'lid-shaped heptatitanate'
_chemical_name_systematic
(\m2-1,3-propanediolato(O,O'))-bis(\m4-oxo)-bis(\m3-oxo)-octakis(\m2-ethoxo)-decakis(ethoxy)-hepta-titanium
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.244(6)
_cell_angle_beta                 91.599(7)
_cell_angle_gamma                108.298(6)
_cell_formula_units_Z            2
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_cell_length_b                   13.733(1)
_cell_length_c                   20.595(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      18.5
_cell_volume                     3101.8(5)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1994)
_computing_data_collection       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_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12914
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.912
_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    1.38
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
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_refine_diff_density_max         0.876
_refine_diff_density_min         -0.257
_refine_ls_abs_structure_details ' ?'
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.390
_refine_ls_hydrogen_treatment    included_not_refined
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_refine_ls_number_constraints    8
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_refine_ls_number_reflns         6263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.148
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.055
_refine_ls_shift/esd_mean        0.001
_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_all         0.171
_refine_ls_wR_factor_obs         0.074
_reflns_number_observed          6263
_reflns_number_total             12549
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            b312486j.txt
_cod_data_source_block           ST993
_cod_depositor_comments
;
 Replacing the "&#x00B5;" substring with the "\m" substring in the
 _chemical_name_systematic data item value.

 Antanas Vaitkus,
 2017-03-30

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 67 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0064
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3101(1)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        C39H96O24Ti7
_cod_database_code               7050233