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

data_4322981
_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 N O2 Ti'
_chemical_formula_weight         766.52
_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 16:31:51 1997'
_cell_angle_alpha                90
_cell_angle_beta                 107.610(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3195(2)
_cell_length_b                   14.2922(2)
_cell_length_c                   18.5400(4)
_cell_measurement_temperature    273.2
_cell_volume                     3869.09(19)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      273.2
_diffrn_measurement_device       unknown
_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
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_diffrn_orient_matrix_UB_22      0.00000
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_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  8.70
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21120
_diffrn_reflns_theta_max         28.36
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      0.000
_exptl_crystal_F_000             1524.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.35
_refine_diff_density_max         -0.42
_refine_diff_density_min         0.36
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.080
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2147
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0770
_refine_ls_shift/esd_max         0.0940
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0670
_reflns_number_observed          2147
_reflns_number_total             21120
_reflns_observed_criterion       3.00
_cod_data_source_file            ic9800841_1.cif
_cod_data_source_block           CpTi(OR)2NHR
_cod_original_cell_volume        3869.1(2)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               4322981