A highly efficient titanium-based olefin polymerisation catalyst with a monoanionic iminoimidazolidide pi-donor ancillary ligand.
Kretschmer, Winfried P.; Dijkhuis, Chris; Meetsma, Auke; Hessen, Bart; Teuben, Jan H.; Chemical communications (Cambridge, England)  (2002) 608–609; doi:10.1039/b111343g

data_7125550
_publ_section_title
;
 A highly efficient titanium-based olefin polymerisation catalyst with a
 monoanionic iminoimidazolidide pi-donor ancillary ligand.
;
_journal_issue                   6
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              608
_journal_page_last               609
_journal_paper_doi               10.1039/b111343g
_journal_year                    2002
_chemical_compound_source        'synthesized by the authors / see text'
_chemical_formula_moiety         'C20 H19 Cl2 N3 Ti'
_chemical_formula_sum            'C20 H19 Cl2 N3 Ti'
_chemical_formula_weight         420.15
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.868(1)
_cell_length_b                   10.320(1)
_cell_length_c                   18.840(1)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    180
_cell_measurement_theta_max      20.46
_cell_measurement_theta_min      16.42
_cell_volume                     1918.6(3)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection       'CAD4-UNIX software Version 5.1, 1994'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics
;
PLUTO (Meetsma, 1997) 
PLATON (Spek, 1994, 1996)
;
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
DIRDIF-99 (Beurskens et al., 1999)
;
_diffrn_ambient_temperature      180(2)
_diffrn_measurement_device_type
;
Enraf Nonius CAD-4F diffractometer
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_detector
;
scintillation NaI crystal with photomultiplier
;
_diffrn_radiation_monochromator  'perpendicular mounted graphite'
_diffrn_radiation_source         'fine focus sealed Philips Mo tube '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0134
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4788
_diffrn_reflns_reduction_process
;
Intensity data were corrected for Lorentz and polarization  effects, scale
variation, but not for absorption and reduced to F~o~^2^
;
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        'no decay, variation 1.1'
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.733
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0434P)^2^+0.3772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0764
_reflns_number_gt                4018
_reflns_number_total             4401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b111343g.txt
_cod_data_source_block           c20h19cl
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0434P)^2^+0.3772P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0434P)^2^+0.3772P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_database_code               7125550