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_7008039
_publ_section_title
;
 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            'C87 H110 Cl6 N6 Ti2'
_chemical_formula_weight         1548.25
_chemical_name_common
;(2,6?bis(1?(2,6?diisopropylphenylimino)ethyl)pyridine)trichlot
otitanium(iii)
;
_chemical_name_systematic
;
[2,6?bis[1?(2,6?diisopropylphenylimino)ethyl]pyridine]trichlototitanium(III)
;
_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                 128.189(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.761(5)
_cell_length_b                   16.266(4)
_cell_length_c                   31.141(6)
_cell_measurement_reflns_used    942
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      19.41
_cell_measurement_theta_min      2.26
_cell_volume                     8266(3)
_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 .962
_diffrn_measured_fraction_theta_max .962
_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  0.0815
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            104563
_diffrn_reflns_theta_full        27.25
_diffrn_reflns_theta_max         27.25
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_T_max  0.9338
_exptl_absorpt_correction_T_min  0.8454
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (1996)'
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.200
_refine_diff_density_min         -.801
_refine_diff_density_rms         .083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     933
_refine_ls_number_reflns         18429
_refine_ls_number_restraints     196
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0695
_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^)+(0.0758P)^2^+12.5239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.1877
_reflns_number_gt                11870
_reflns_number_total             18429
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b415997g.txt
_cod_data_source_block           gp52
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0758P)^2^+12.5239P] 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^)+(0.0758P)^2^+12.5239P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        C87H110Cl6N6Ti2
_cod_database_code               7008039