Group 4 catalysts for ethene polymerization containing tetradentate salicylaldiminato ligands.
Clarkson, Guy J.; Gibson, Vernon C.; Goh, Peter K. Y.; Hammond, Max L.; Knight, Paul D.; Scott, Peter; Smit, Theo M.; White, Andrew J. P.; Williams, David J.; Dalton transactions (Cambridge, England : 2003)  (2006) 5484–5491; doi:10.1039/b610555f

data_7007796
_publ_section_title
;
 Group 4 catalysts for ethene polymerization containing tetradentate
 salicylaldiminato ligands.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5484
_journal_page_last               5491
_journal_paper_doi               10.1039/b610555f
_journal_year                    2006
_chemical_formula_sum            'C42 H51 Cl2 N3 O2 Ti'
_chemical_formula_weight         748.66
_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
_cell_angle_alpha                97.867(13)
_cell_angle_beta                 99.001(11)
_cell_angle_gamma                99.407(12)
_cell_formula_units_Z            2
_cell_length_a                   11.989(2)
_cell_length_b                   13.040(2)
_cell_length_c                   13.724(2)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      11.09
_cell_volume                     2061.4(6)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6456
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         3.31
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.233
_exptl_absorpt_correction_T_max  0.3046
_exptl_absorpt_correction_T_min  0.1853
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
SHELXTL, Bruker AXS Ltd.,
Version 5.03 (release 1994)
Semi-empirical absorption correction using psi-scans
implemented in the XPREP program.
;
_exptl_crystal_colour            Ruby
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_description       needles
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.0002(2)
_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_all   1.031
_refine_ls_goodness_of_fit_obs   1.077
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         5829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_restrained_S_obs      1.077
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_obs          0.0474
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0678P)^2^+0.6851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1308
_refine_ls_wR_factor_obs         0.1195
_reflns_number_observed          4935
_reflns_number_total             6113
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b610555f.txt
_cod_data_source_block           VG0070
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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^)+(0.0678P)^2^+0.6851P] 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^)+(0.0678P)^2^+0.6851P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2061.3(6)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C42 H51 N3 O2 Cl2 Ti'
_cod_database_code               7007796