Bis(arylimino)pyridine derivatives of Group 4 metals: preparation, characterization and activity in ethylene polymerization.
Calderazzo, Fausto; Englert, Ulli; Pampaloni, Guido; Santi, Roberto; Sommazzi, Anna; Zinna, Marianna; Dalton transactions (Cambridge, England : 2003)  (2005) 914–922; doi:10.1039/b415997g

data_7008040
_publ_section_title
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 Bis(arylimino)pyridine derivatives of Group 4 metals: preparation,
 characterization and activity in ethylene polymerization.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              914
_journal_page_last               922
_journal_paper_doi               10.1039/b415997g
_journal_year                    2005
_chemical_formula_sum            'C33 H43 Al Cl5 N3 O Ti'
_chemical_formula_weight         749.83
_chemical_name_systematic
;
[2,6?bis[1?(2,6?diisopropylphenylimino)ethyl]pyridine]dichloro
(aluminumoxotrichoride)titanium(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.791(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.683(4)
_cell_length_b                   16.764(5)
_cell_length_c                   17.317(5)
_cell_measurement_reflns_used    946
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.55
_cell_measurement_theta_min      2.66
_cell_volume                     3656.1(19)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full .949
_diffrn_measured_fraction_theta_max .949
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_av_sigmaI/netI    0.0714
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            59704
_diffrn_reflns_theta_full        25.89
_diffrn_reflns_theta_max         25.89
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  0.9257
_exptl_absorpt_correction_T_min  0.8695
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         .616
_refine_diff_density_min         -.391
_refine_diff_density_rms         .075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         7002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+3.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                4543
_reflns_number_total             7002
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b415997g.txt
_cod_data_source_block           gp48
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+3.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+3.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7008040