Cyclopentadienyl-Bis-Aryloxide Titanium Complexes
Andrea V. Firth; Douglas W. Stephan; Inorganic Chemistry 37 (1998) 4732–4734; doi:10.1021/ic9800841

data_4322982
_publ_section_title
;
 Cyclopentadienyl-Bis-Aryloxide Titanium Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4732
_journal_page_last               4734
_journal_paper_doi               10.1021/ic9800841
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C35 H44 O2 S Ti'
_chemical_formula_weight         576.69
_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             'Fri Jan  9 17:29:38 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                92.66(7)
_cell_angle_beta                 102.44(7)
_cell_angle_gamma                78.73(7)
_cell_formula_units_Z            2
_cell_length_a                   11.74(1)
_cell_length_b                   14.15(1)
_cell_length_c                   10.264(8)
_cell_measurement_reflns_used    5
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      11.6
_cell_measurement_theta_min      8.4
_cell_volume                     1633(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      296.2
_diffrn_measurement_device       AFC5R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.00084
_diffrn_orient_matrix_UB_12      0.04430
_diffrn_orient_matrix_UB_13      0.07886
_diffrn_orient_matrix_UB_21      0.02387
_diffrn_orient_matrix_UB_22      -0.05683
_diffrn_orient_matrix_UB_23      0.06098
_diffrn_orient_matrix_UB_31      0.08560
_diffrn_orient_matrix_UB_32      0.00120
_diffrn_orient_matrix_UB_33      0.00404
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  20.16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6052
_diffrn_reflns_theta_max         25.00
_diffrn_standards_decay_%        -1.83
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_density_diffrn    1.17
_exptl_crystal_density_meas      0.000
_exptl_crystal_F_000             308.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.22
_refine_diff_density_max         -0.42
_refine_diff_density_min         0.38
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.030
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         825
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0910
_refine_ls_shift/esd_max         0.0200
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0690
_reflns_number_observed          825
_reflns_number_total             6052
_reflns_observed_criterion       3.00
_cod_data_source_file            ic9800841_2.cif
_cod_data_source_block           CpTi(OR)2SPh
_cod_original_cell_volume        1632(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C35 H44 S O2 Ti'
_cod_database_code               4322982