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_4115803
_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         'C52 H79 O18 Ti5'
_chemical_formula_sum            'C52 H79 O18 Ti5'
_chemical_formula_weight         1231.70
_chemical_name_common
'bow-tie hexaoxo-octapyrocatecholato-decatitanium'
_chemical_name_systematic
;
bis((\m4-oxo)-(\m3-(O,O,O',O')-pyrocatecholato)-(1-butanol)-
bis(\m2-oxo)-bis(\m-1-butoxo)-tris(\m2-(O,O,O')-pyrocatecholato)-
tetrakis(1-butoxy)-pentatitanium)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.740(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3800(4)
_cell_length_b                   32.335(1)
_cell_length_c                   14.2883(3)
_cell_measurement_reflns_used    31151
_cell_measurement_temperature    173
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      1.4
_cell_volume                     5919.8(3)
_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
;
194 frames, 51 sec/frame, delta phi = 0.9 deg. Each frame measured 2 times.
Detector to crystal distance 39 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  0.043
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31151
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.38
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             2580
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   7.449
_refine_ls_goodness_of_fit_ref   1.388
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     661
_refine_ls_number_reflns         7549
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.137
_refine_ls_R_factor_gt           0.059
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.005
_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         0.450
_refine_ls_wR_factor_ref         0.086
_reflns_number_gt                7549
_reflns_number_total             15830
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            ja016930f_s1_1.cif
_cod_data_source_block           st345
_cod_depositor_comments
;
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        5919.8(5)
_cod_database_code               4115803