Reactivity of cis-bis(acetylacetonato)dichlorotitanium(IV) towards hydroxy-containing ligands: isolation and characterisation of products †
Rao, P. Venkateshwara; Pulla Rao, Chebrolu; Wegelius, Elina K.; Kolehmainen, Erkki; Rissanen, Kari; Journal of the Chemical Society, Dalton Transactions  (1999) 4469–; doi:10.1039/a906985b

data_7027789
_publ_section_title
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 Reactivity of cis-bis(acetylacetonato)dichlorotitanium(IV) towards
 hydroxy-containing ligands: isolation and characterisation of
 products&#x200A;&#x2020;
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_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4469
_journal_paper_doi               10.1039/a906985b
_journal_year                    1999
_chemical_formula_sum            'C31 H28 O6 Ti'
_chemical_formula_weight         544.43
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.340(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2542(13)
_cell_length_b                   22.121(4)
_cell_length_c                   14.582(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2601.0(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0180
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_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4896
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.374
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_F_000             1136
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.311
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_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.145
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_restrained_S_obs      1.145
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_obs          0.0376
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+0.0511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0942
_refine_ls_wR_factor_obs         0.0876
_reflns_number_observed          3229
_reflns_number_total             4562
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            906985Bsup1.cif
_cod_data_source_block           4a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+0.0511P] 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^)+(0.0509P)^2^+0.0511P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2601.1(7)
_cod_database_code               7027789