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

data_4322974
_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            'C17 H22 Cl O2 Ti'
_chemical_formula_weight         341.71
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Tue Oct 14 17:52:36 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 103.77(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.582(5)
_cell_length_b                   15.692(4)
_cell_length_c                   11.796(4)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      21.2
_cell_measurement_theta_min      11.9
_cell_volume                     1722.7(12)
_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      296.2
_diffrn_measurement_device       AFC5R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.01266
_diffrn_orient_matrix_UB_12      0.00665
_diffrn_orient_matrix_UB_13      0.08617
_diffrn_orient_matrix_UB_21      0.00227
_diffrn_orient_matrix_UB_22      0.06334
_diffrn_orient_matrix_UB_23      -0.00864
_diffrn_orient_matrix_UB_31      -0.10668
_diffrn_orient_matrix_UB_32      0.00212
_diffrn_orient_matrix_UB_33      -0.01089
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  8.95
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3353
_diffrn_reflns_theta_max         24.96
_diffrn_standards_decay_%        -0.32
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.653
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      0.000
_exptl_crystal_F_000             716.00
_exptl_crystal_size_max          0.023
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.030
_refine_diff_density_max         -0.50
_refine_diff_density_min         0.65
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.650
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         857
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0930
_refine_ls_shift/esd_max         0.1420
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0720
_reflns_number_observed          857
_reflns_number_total             3353
_reflns_observed_criterion       3.00
_cod_data_source_file            ic9800839_1.cif
_cod_data_source_block           '[CpTi(OC6H4-I-Pr2)Cl]O'
_cod_original_cell_volume        1722(1)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C17 H22 O2 Cl Ti'
_cod_database_code               4322974