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_7702610
_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         C38H82N2O20Ti4
_chemical_formula_sum            'C38 H82 N2 O20 Ti4'
_chemical_formula_weight         1078.7
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 96.19(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   13.970(4)
_cell_length_b                   11.088(3)
_cell_length_c                   17.488(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173
_cell_measurement_theta_max      54
_cell_measurement_theta_min      3
_cell_volume                     2693.1(13)
_diffrn_ambient_temperature      173
_diffrn_measurement_device       'Philips PW1100/16'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           Cu-K\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_theta_max         54
_diffrn_reflns_theta_min         3
_exptl_absorpt_coefficient_mu    54.840
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.37
_refine_diff_density_min         0.81
_refine_ls_abs_structure_details ' ?'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.406
_refine_ls_hydrogen_treatment    included_not_refined
_refine_ls_matrix_type           full
_refine_ls_number_constraints    8
_refine_ls_number_parameters     289
_refine_ls_number_reflns         6263
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.07
_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         0.063
_reflns_number_observed          2622
_reflns_number_total             3552
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            b103398k.txt
_cod_data_source_block           ST821
_cod_depositor_comments
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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        3101(1)
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        C38H82N2O20Ti4
_cod_database_code               7702610