Synthesis and Molecular Structures of Some New Titanium(IV) Aryloxides
Karine Gigant; Adel Rammal; Marc Henry; Journal of the American Chemical Society 123 (2001) 11632–11637; doi:10.1021/ja016930f

data_4115804
_publ_contact_author_address
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Universit\'e Louis Pasteur, Institut Le Bel
Laboratoire de Chimie Mol\'eculaire de l'\'Etat Solide
UMR CNRS/ULP 7513
4, Rue Blaise Pascal
67070 Strasbourg Cedex, France
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_publ_contact_author_email       henry@chimie.u-strasbg.fr
_publ_contact_author_fax         +33.3.90.24.13.25
_publ_contact_author_name        'Marc HENRY'
_publ_contact_author_phone       +33.3.90.24.13.56
_publ_section_title
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 Synthesis and Molecular Structures of Some New Titanium(IV) Aryloxides
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11632
_journal_page_last               11637
_journal_paper_doi               10.1021/ja016930f
_journal_volume                  123
_journal_year                    2001
_chemical_formula_moiety         'C29 H34 O11 Ti'
_chemical_formula_sum            'C29 H34 O11 Ti'
_chemical_formula_weight         606.49
_chemical_name_common            tris(salicylato)titanium(IV)
_chemical_name_systematic
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(salicylato-O,O')-bis((2-carboxylato)-phenolato)-titanium(IV)1-butanol solvate 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.699(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2660(4)
_cell_length_b                   13.2240(7)
_cell_length_c                   15.8470(7)
_cell_measurement_temperature    173
_cell_volume                     2937.6(2)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measurement_details
;
 72 frames,200 sec/frame, delta phi = 2.5 deg. Each frame measured 2 times.
Detector to crystal distance 29 mm.
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17890
_diffrn_reflns_theta_max         32.54
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.350
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.37
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.688
_refine_ls_goodness_of_fit_ref   1.548
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5140
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.111
_refine_ls_R_factor_gt           0.062
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.034
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^)+0.0004 Fo^4^)+1.0'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.091
_refine_ls_wR_factor_ref         0.081
_reflns_number_gt                5140
_reflns_number_total             8612
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            ja016930f_s1_2.cif
_cod_data_source_block           st340
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^)+0.0004
Fo^4^)+1.0' 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^)+0.0004 Fo^4^)+1.0'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2937.6(4)
_cod_database_code               4115804