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

data_4322984
_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            'C41 H56 O3 Ti'
_chemical_formula_weight         644.79
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Wed Sep 17 16:19:24 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 97.46(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.519(6)
_cell_length_b                   19.28(1)
_cell_length_c                   19.093(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      21.0
_cell_measurement_theta_min      11.0
_cell_volume                     3839(3)
_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      -0.09555
_diffrn_orient_matrix_UB_12      -0.00314
_diffrn_orient_matrix_UB_13      -0.00978
_diffrn_orient_matrix_UB_21      -0.00110
_diffrn_orient_matrix_UB_22      0.03984
_diffrn_orient_matrix_UB_23      -0.03359
_diffrn_orient_matrix_UB_31      0.00793
_diffrn_orient_matrix_UB_32      -0.03306
_diffrn_orient_matrix_UB_33      -0.03958
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  100.35
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7471
_diffrn_reflns_theta_max         19.99
_diffrn_standards_decay_%        -74.79
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_meas      0.000
_exptl_crystal_F_000             1392.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          023
_exptl_crystal_size_min          0.24
_refine_diff_density_max         -0.38
_refine_diff_density_min         0.40
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.510
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         799
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0970
_refine_ls_shift/esd_max         0.0020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0830
_reflns_number_observed          799
_reflns_number_total             7471
_reflns_observed_criterion       3.00
_cod_data_source_file            ic9800841_4.cif
_cod_data_source_block           CpTi(OR)3
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               4322984