Covalent Titanium Aryldioxy One-, Two-, and Three-Dimensional Networks and Their Examination as Ziegler-Natta Catalysts
Joseph M. Tanski; Peter T. Wolczanski; Inorganic Chemistry 40 (2001) 2026–2033; doi:10.1021/ic000763n

data_4319531
_publ_section_title
;
 Covalent Titanium Aryldioxy One-, Two-, and Three-Dimensional Networks
 and Their Examination as Ziegler-Natta Catalysts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2026
_journal_page_last               2033
_journal_paper_doi               10.1021/ic000763n
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C70 H59 N5 O8 Ti2'
_chemical_formula_weight         1194.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.88(3)
_cell_angle_beta                 107.31(3)
_cell_angle_gamma                108.77(3)
_cell_formula_units_Z            2
_cell_length_a                   10.814(2)
_cell_length_b                   16.785(3)
_cell_length_c                   18.020(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2907.9(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      101(2)
_diffrn_measured_fraction_theta_full 0.678
_diffrn_measured_fraction_theta_max 0.678
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90900
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5658
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         4.21
_exptl_absorpt_coefficient_mu    0.338
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.626
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         5658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.626
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          2.236
_refine_ls_shift/su_mean         0.422
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1880
_refine_ls_wR_factor_ref         0.1975
_reflns_number_gt                4787
_reflns_number_total             19034
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000763n_2.cif
_cod_data_source_block           jmt233
_cod_original_cell_volume        2907.8(10)
_cod_database_code               4319531