Effect of aryloxo substituents in ethylene polymerisation by tris(pyrazolyl)borate titanium(IV) complexes containing aryloxo ligands of type, TpTiCl2(OAr)
Nomura, Kotohiro; Hasumi, Shinya; Fujiki, Michiya; Itagaki, Koji; Dalton Transactions  (2009) 9052–9057; doi:10.1039/b910395c

data_7002519
_publ_section_title
;
 Effect of aryloxo substituents in ethylene polymerisation by
 tris(pyrazolyl)borate titanium(IV) complexes containing aryloxo
 ligands of type, TpTiCl2(OAr)
;
_journal_issue                   41
_journal_name_full               'Dalton Transactions'
_journal_page_first              9052
_journal_page_last               9057
_journal_paper_doi               10.1039/b910395c
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C27 H23 B Cl2 N6 O Ti '
_chemical_formula_sum            'C27 H23 B Cl2 N6 O Ti'
_chemical_formula_weight         577.13
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             2009-07-15
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.6472(3)
_cell_length_b                   13.6516(3)
_cell_length_c                   17.3088(5)
_cell_measurement_reflns_used    25705
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.2
_cell_volume                     2752.15(12)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      193.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27327
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1184.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.36
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 2761 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.001(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     367
_refine_ls_number_reflns         6172
_refine_ls_R_factor_gt           0.0195
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0006Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0609
_reflns_number_gt                6055
_reflns_number_total             6279
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b910395c.txt
_cod_data_source_block           TpTiCl2(O26Ph2C6H3)
_cod_original_cell_volume        2752.14(12)
_cod_original_formula_sum        'C27 H23 B Cl2 N6 O Ti '
_cod_database_code               7002519