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_4313332
_publ_section_title
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 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            'C46 H70 Cl8 Co2 O23 P6 Ti2'
_chemical_formula_weight         1674.10
_chemical_name_common            '[LOEtTi(Cl4cat)]2(mu-O)'
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                69.150(10)
_cell_angle_beta                 72.42(2)
_cell_angle_gamma                70.500(10)
_cell_formula_units_Z            1
_cell_length_a                   10.287(3)
_cell_length_b                   13.406(3)
_cell_length_c                   14.851(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1764.7(8)
_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  0.0657
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6532
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    1.187
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_description       Bar
_exptl_crystal_F_000             854
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.093
_refine_ls_goodness_of_fit_obs   1.147
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.208
_refine_ls_restrained_S_obs      1.147
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_obs          0.0647
_refine_ls_shift/esd_max         -0.028
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0870P)^2^+1.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2011
_refine_ls_wR_factor_obs         0.1634
_reflns_number_observed          4493
_reflns_number_total             6160
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic020287w_5.cif
_cod_data_source_block           muO
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0870P)^2^+1.8000P] 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^)+(0.0870P)^2^+1.8000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4313332