Synthesis and Characterization of Cyclopentadienyl Titanium(Aryloxide)Sulfide Complexes
Eva Witt; Douglas W. Stephan; Inorganic Chemistry 40 (2001) 3824–3826; doi:10.1021/ic001139d

data_4319969
_publ_section_title
;
 Synthesis and Characterization of Cyclopentadienyl
 Titanium(Aryloxide)Sulfide Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3824
_journal_page_last               3826
_journal_paper_doi               10.1021/ic001139d
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C32 H40 Cl Li N2 O S Ti'
_chemical_formula_weight         591.01
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.589(4)
_cell_length_b                   16.990(6)
_cell_length_c                   19.844(9)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     3233(2)
_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  0.0996
_diffrn_reflns_av_sigmaI/netI    0.1388
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15680
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  0.262712
_exptl_absorpt_correction_T_min  0.151797
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.810
_refine_ls_goodness_of_fit_obs   0.905
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.810
_refine_ls_restrained_S_obs      0.905
_refine_ls_R_factor_all          0.1509
_refine_ls_R_factor_obs          0.0645
_refine_ls_shift/esd_max         0.124
_refine_ls_shift/esd_mean        0.023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1731
_refine_ls_wR_factor_obs         0.1340
_reflns_number_observed          2785
_reflns_number_total             5562
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic001139d.cif
_cod_data_source_block           Cp*Ti(OC6H3-2,6-i-Pr2)(S)LiCl(2,2'-bipy)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] 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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3232.9(23)
_cod_database_code               4319969