Titanium Monoamidinate−MAO Catalysts: Some Information about Active Species and Stereochemical Polymerization Mechanisms
Liguori, Dario; Centore, Roberto; Tuzi, Angela; Grisi, Fabia; Sessa, Irene; Zambelli, Adolfo; Macromolecules 36 (2003) 5451–; doi:10.1021/ma034249n

data_1507237
_publ_section_title
;
 Titanium Monoamidinate&#x2212;MAO Catalysts:&#x00A0; Some Information
 about Active Species and Stereochemical Polymerization Mechanisms
;
_journal_issue                   15
_journal_name_full               Macromolecules
_journal_page_first              5451
_journal_paper_doi               10.1021/ma034249n
_journal_volume                  36
_journal_year                    2003
_chemical_formula_moiety         'C8 H17 Cl3 N2 Ti'
_chemical_formula_sum            'C8 H17 Cl3 N2 Ti'
_chemical_formula_weight         295.49
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.28(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.616(9)
_cell_length_b                   10.874(4)
_cell_length_c                   11.685(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.23
_cell_measurement_theta_min      15.5
_cell_volume                     1340.8(14)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius MACH3'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
  x-axis points to radiation source
  the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      -0.029573
_diffrn_orient_matrix_UB_12      -0.064585
_diffrn_orient_matrix_UB_13      0.051833
_diffrn_orient_matrix_UB_21      0.085517
_diffrn_orient_matrix_UB_22      -0.039515
_diffrn_orient_matrix_UB_23      0.005816
_diffrn_orient_matrix_UB_31      0.028143
_diffrn_orient_matrix_UB_32      0.052198
_diffrn_orient_matrix_UB_33      0.068496
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Mok\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3369
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.46
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.204
_exptl_absorpt_correction_T_max  0.6945
_exptl_absorpt_correction_T_min  0.5963
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
Number of psi-scan sets used was   3
Theta correction was applied.
Averaged transmission function was used.
No Fourier smoothing was applied.
;
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.0140(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         3221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+0.6209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                2809
_reflns_number_total             3221
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma034249nsi20030226_100911.cif
_cod_data_source_block           precatalyst(VI)
_cod_original_cell_volume        1340.9(14)
_cod_database_code               1507237