Synthesis and structures of Ti(iii) and Ti(iv) complexes supported by a tridentate aryloxide ligand
Matsuo, Tsukasa; Kawaguchi, Hiroyuki; Sakai, Masahiro; Journal of the Chemical Society, Dalton Transactions  (2002) 2536–; doi:10.1039/b111362c

data_7011404
_publ_section_title
;
 Synthesis and structures of Ti(iii) and Ti(iv) complexes supported by
 a tridentate aryloxide ligand
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2536
_journal_paper_doi               10.1039/b111362c
_journal_year                    2002
_chemical_formula_moiety         'C67 H88 Cl9 N O6 Ti2 '
_chemical_formula_sum            'C67 H88 Cl9 N O6 Ti2'
_chemical_formula_weight         1418.31
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Wed Apr  3 14:01:34 2002'
_audit_creation_method           'by CrystalStructure v2.00'
_cell_angle_alpha                65.464(7)
_cell_angle_beta                 76.20(1)
_cell_angle_gamma                88.95(1)
_cell_formula_units_Z            2
_cell_length_a                   13.448(4)
_cell_length_b                   15.768(5)
_cell_length_c                   19.078(5)
_cell_measurement_reflns_used    11957
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      1.5
_cell_volume                     3559.0(18)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 2.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9510
_diffrn_measured_fraction_theta_max 0.9528
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27952
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   'REQABA Empirical Absorption Correction'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.25
_refine_diff_density_min         -1.68
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     854
_refine_ls_number_reflns         15555
_refine_ls_R_factor_gt           0.0830
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.007Fo^2^ + 1.000\s^2^(Fo)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2530
_reflns_number_gt                11012
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b111362c.txt
_cod_data_source_block           '[NET4][Ti2(Me-L)2Cl3]'
_cod_original_cell_volume        3558(1)
_cod_original_formula_sum        'C67 H88 Cl9 N O6 Ti2 '
_cod_database_code               7011404