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_7011403
_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         'C48 H71 Cl O8 Ti '
_chemical_formula_sum            'C48 H71 Cl O8 Ti'
_chemical_formula_weight         859.44
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Wed Apr  3 14:11:16 2002'
_audit_creation_method           'by CrystalStructure v2.00'
_cell_angle_alpha                90
_cell_angle_beta                 89.0384(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.901(1)
_cell_length_b                   20.966(1)
_cell_length_c                   17.2189(3)
_cell_measurement_reflns_used    14691
_cell_measurement_temperature    193.2
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      1.5
_cell_volume                     4656.8(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 7.32
_diffrn_measured_fraction_theta_full 0.9958
_diffrn_measured_fraction_theta_max 0.9958
_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  0.038
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43621
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   'REQABA Empirical Absorption Correction'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.28
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     612
_refine_ls_number_reflns         10635
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.0040
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.002Fo^2^ + 1.000\s^2^(Fo)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1910
_reflns_number_gt                5820
_reflns_number_total             10925
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b111362c.txt
_cod_data_source_block           Ti(Me-L)Cl(THF)2
_cod_original_cell_volume        4656.7(6)
_cod_original_formula_sum        'C48 H71 Cl O8 Ti '
_cod_database_code               7011403