Once Cleaved C-C Bond Was Reformed: Reversible C-C Bond Cleavage of Dihydroindenyltitanium Complexes
Tamotsu Takahashi; Zhiyi Song; Yi-Fang Hsieh; Kiyohiko Nakajima; Ken-ichiro Kanno; Journal of the American Chemical Society 130 (2008) 15236–15237; doi:10.1021/ja805352z

data_4108674
_publ_section_title
;
 Once Cleaved C-C Bond Was Reformed: Reversible C-C Bond Cleavage of
 Dihydroindenyltitanium Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15236
_journal_page_last               15237
_journal_paper_doi               10.1021/ja805352z
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C24 H27 Cl N4 '
_chemical_formula_sum            'C24 H27 Cl N4'
_chemical_formula_weight         406.96
_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'
_cell_angle_alpha                71.5127(14)
_cell_angle_beta                 69.8988(12)
_cell_angle_gamma                58.3482(12)
_cell_formula_units_Z            2
_cell_length_a                   9.5395(4)
_cell_length_b                   9.9792(5)
_cell_length_c                   14.5343(7)
_cell_measurement_reflns_used    10212
_cell_measurement_temperature    298.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1089.76(9)
_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    SIR2004
_diffrn_detector_area_resol_mean 6.85
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11522
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_description       Prism
_exptl_crystal_F_000             432.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     370
_refine_ls_number_reflns         9189
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.2000\s(Fo^2^) + 0.6000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0644
_reflns_number_gt                9160
_reflns_number_total             4972
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja805352z_si_003.cif
_cod_data_source_block           '_tt100x_in_P-1'
_cod_original_formula_sum        'C24 H27 Cl N4 '
_cod_database_code               4108674