Half-Sandwich Titanium(IV) Complexes with Kläui's Tripod Ligand
Tony C. H. Lam; Eddie Y. Y. Chan; Wing-Leung Mak; Samuel M. F. Lo; Ian D. Williams; Wing-Tak Wong; Wa-Hung Leung; Inorganic Chemistry 42 (2003) 1842–1847; doi:10.1021/ic020287w

data_4313333
_publ_section_title
;
 Half-Sandwich Titanium(IV) Complexes with Kl\"aui's Tripod Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1842
_journal_page_last               1847
_journal_paper_doi               10.1021/ic020287w
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C47 H57 Co O13 P3 Ti'
_chemical_formula_weight         1029.71
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Sat Apr  9 11:23:47 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                96.44(1)
_cell_angle_beta                 104.26(1)
_cell_angle_gamma                95.91(1)
_cell_formula_units_Z            4
_cell_length_a                   14.086(1)
_cell_length_b                   16.355(1)
_cell_length_c                   25.235(1)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     5547.2(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device       'Bruker Smart-CCD'
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            34642
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       block
_exptl_crystal_F_000             2148.00
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.84
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.820
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1171
_refine_ls_number_reflns         9635
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0820
_refine_ls_shift/esd_max         0.0090
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0915
_reflns_number_observed          9635
_reflns_number_total             24003
_reflns_observed_criterion       1.50
_cod_data_source_file            ic020287w_6.cif
_cod_data_source_block           '[LOEtTi]2(mu-O)2(mu-BINOL).(2BINOLH2)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 236 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        5547.2(8)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C47 H57 Co O13 P3 Ti '
_cod_database_code               4313333