Discovery and evaluation of highly active imidotitanium ethylene polymerisation catalysts using high throughput catalyst screening.
Adams, Nico; Arts, Henricus J; Bolton, Paul D; Cowell, Dan; Dubberley, Stuart R; Friederichs, Nic; Grant, Craig M; Kranenburg, Mirko; Sealey, Andrew J; Wang, Bing; Wilson, Paul J; Cowley, Andrew R; Mountford, Philip; Schröder, Martin; Chemical communications (Cambridge, England)  (2004) 434–435; doi:10.1039/b313921b

data_7102465
_publ_section_title
;
 Discovery and evaluation of highly active imidotitanium ethylene
 polymerisation catalysts using high throughput catalyst screening.
;
_journal_issue                   4
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              434
_journal_page_last               435
_journal_paper_doi               10.1039/b313921b
_journal_year                    2004
_chemical_compound_source
;
synthesis as described
;
_chemical_formula_moiety         ' C21 H42 N4 Ti1 '
_chemical_formula_sum            'C21 H42 N4 Ti'
_chemical_formula_weight         398.49
_chemical_name_common            '(Ti(Me3(9)aneN3)(N-t-Bu)Me2) . C6H6'
_chemical_name_systematic
;
[Ti(Me3[9]aneN3)(N-t-Bu)Me2] . C6H6
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 114.96
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6168(3)
_cell_length_b                   9.0660(2)
_cell_length_c                   17.3742(4)
_cell_measurement_reflns_used    26439
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     2373.0
_computing_cell_refinement
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
KappaCCD software 'Collect' (Nonius, 2000)
;
_computing_data_reduction
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Nonius KappaCCD
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26439
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         5.13
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' pale yellow '
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_description       ' fragment '
_exptl_crystal_F_000             873.053
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0439
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3699
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.033127
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin , 1979)
1.05    0.597    0.651
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0617
_reflns_limit_h_max              19
_reflns_limit_h_min              -21
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                3699
_reflns_number_total             5416
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            b313921b.txt
_cod_data_source_block           Compound_2b
_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 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        ' C21 H42 N4 Ti1 '
_cod_database_code               7102465