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_7011405
_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         'C64 H82 O10 Ti2 '
_chemical_formula_sum            'C64 H82 O10 Ti2'
_chemical_formula_weight         1107.15
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             'Wed Apr  3 14:04:14 2002'
_audit_creation_method           'by CrystalStructure v2.00'
_cell_angle_alpha                90
_cell_angle_beta                 95.167(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.319(9)
_cell_length_b                   15.250(6)
_cell_length_c                   16.708(7)
_cell_measurement_reflns_used    8741
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      1.5
_cell_volume                     5917(4)
_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    SIR92
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9940
_diffrn_measured_fraction_theta_max 0.9940
_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  0.064
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23265
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.327
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   'REQABA Empirical Absorption Correction'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     384
_refine_ls_number_reflns         6744
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.000Fo^2^ + 1.000\s^2^(Fo)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                4792
_reflns_number_total             7000
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b111362c.txt
_cod_data_source_block           '[Ti(Me-L)(DME)]2'
_cod_original_cell_volume        5917(3)
_cod_original_formula_sum        'C64 H82 O10 Ti2 '
_cod_database_code               7011405