Monocyclopentadienyl-Titanium Aryloxide Sulfide Complexes
Andrea V. Firth; Douglas W. Stephan; Inorganic Chemistry 37 (1998) 4726–4731; doi:10.1021/ic9800839

data_4322975
_publ_section_title
;
 Monocyclopentadienyl-Titanium Aryloxide Sulfide Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4726
_journal_page_last               4731
_journal_paper_doi               10.1021/ic9800839
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C22 H32 Cl O Ti'
_chemical_formula_weight         395.85
_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             'Tue Oct 14 18:13:42 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                81.995(2)
_cell_angle_beta                 69.531(2)
_cell_angle_gamma                71.627(2)
_cell_formula_units_Z            2
_cell_length_a                   9.866(1)
_cell_length_b                   10.106(1)
_cell_length_c                   12.227(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     1083.3(2)
_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
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      273.2
_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  3.71
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3990
_diffrn_reflns_theta_max         23.28
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.525
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      0.000
_exptl_crystal_F_000             422.00
_exptl_crystal_size_max          0.035
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.022
_refine_diff_density_max         -0.25
_refine_diff_density_min         0.32
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.650
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         958
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0500
_refine_ls_shift/esd_max         0.1480
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0680
_reflns_number_observed          958
_reflns_number_total             3990
_reflns_observed_criterion       3.00
_cod_data_source_file            ic9800839_2.cif
_cod_data_source_block           '[Cp*Ti(OC6H4-I-Pr2)Cl]2'
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C22 H32 O Cl Ti'
_cod_database_code               4322975