1-Chloro-4,5,6,7-tetraalkyldihydroindene Formation by Reaction of Bis(cyclopentadienyl)titanacyclopentadienes with Titanium Chloride
Tamotsu Takahashi; Zhiyi Song; Kimihiko Sato; Yuichi Kuzuba; Kiyohiko Nakajima; Ken-ichiro Kanno; Journal of the American Chemical Society 129 (2007) 11678–11679; doi:10.1021/ja074180p

data_4109956
_publ_section_title
;
 1-Chloro-4,5,6,7-tetraalkyldihydroindene Formation by Reaction of
 Bis(cyclopentadienyl)titanacyclopentadienes with Titanium Chloride
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11678
_journal_page_last               11679
_journal_paper_doi               10.1021/ja074180p
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C23 H25 Cl N4 '
_chemical_formula_sum            'C23 H25 Cl N4'
_chemical_formula_weight         392.93
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 108.182(11)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   14.246(4)
_cell_length_b                   18.017(4)
_cell_length_c                   17.078(4)
_cell_measurement_reflns_used    24933
_cell_measurement_temperature    298.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     4164.6(18)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.041
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38861
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.947
_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    1.253
_exptl_crystal_description       prism
_exptl_crystal_F_000             1664.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     618
_refine_ls_number_reflns         5171
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.0008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0030Fo^2^ + 1.0000\s(Fo^2^) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                5121
_reflns_number_total             9508
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja074180psi20070624_082221.cif
_cod_data_source_block           '_tt62'
_cod_original_cell_volume        4164.7(17)
_cod_original_formula_sum        'C23 H25 Cl N4 '
_cod_database_code               4109956