Ethylene and Ethylene/α-Olefin (Co)Polymerization Behavior of Bis(phenoxy−imine)Ti Catalysts: Significant Substituent Effects on Activity and Comonomer Incorporation
Terao, Hiroshi; Iwashita, Akihiko; Matsukawa, Naoto; Ishii, Seiichi; Mitani, Makoto; Tanaka, Hidetsugu; Nakano, Takashi; Fujita, Terunori; ACS Catalysis 1 (2011) 254–; doi:10.1021/cs100148a

data_4501448
_publ_section_title
;
 Ethylene and Ethylene/\a-Olefin (Co)Polymerization Behavior of
 Bis(phenoxy&#x2212;imine)Ti Catalysts: Significant Substituent Effects on
 Activity and Comonomer Incorporation
;
_journal_issue                   4
_journal_name_full               'ACS Catalysis'
_journal_page_first              254
_journal_paper_doi               10.1021/cs100148a
_journal_volume                  1
_journal_year                    2011
_chemical_formula_moiety         'C44 H52 Cl2 N2 O2 Ti, C3 H7'
_chemical_formula_sum            'C47 H59 Cl2 N2 O2 Ti'
_chemical_formula_weight         801.75
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             'Wed Oct 30 18:25:10 2003'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 102.30(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.976(2)
_cell_length_b                   25.591(2)
_cell_length_c                   10.943(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    223.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      4.0
_cell_volume                     4371(2)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      223.2
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      -0.02356
_diffrn_orient_matrix_UB_12      0.02359
_diffrn_orient_matrix_UB_13      -0.07192
_diffrn_orient_matrix_UB_21      -0.00392
_diffrn_orient_matrix_UB_22      -0.03026
_diffrn_orient_matrix_UB_23      -0.05880
_diffrn_orient_matrix_UB_31      -0.05944
_diffrn_orient_matrix_UB_32      -0.00740
_diffrn_orient_matrix_UB_33      0.01091
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_av_sigmaI/netI    0.146
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11985
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        -3.32
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1568.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     478
_refine_ls_number_reflns         4593
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^) + 0.01690(Fo^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1676
_refine_ls_wR_factor_ref         0.1676
_reflns_number_gt                4593
_reflns_number_total             10461
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            cs100148a_si_003.cif
_cod_data_source_block           complex3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_reflns_observed_expression' tag replaced with
'_reflns_threshold_expression' tag as specified in the replacement
file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_site_calc_flags'
tag replaced with '_atom_site_calc_flag' tag as specified in the
replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_type_scat_imag'
tag replaced with '_atom_type_scat_dispersion_imag' tag as specified
in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/a       '
_cod_original_formula_sum        'C47 H59 Cl2 N2 O2 Ti '
_cod_database_code               4501448