Anthryl-Substituted Trialkyldisilene Showing Distinct Intramolecular Charge-Transfer Transition
Takeaki Iwamoto; Maiko Kobayashi; Kei Uchiyama; Shin Sasaki; Selvarajan Nagendran; Hiroyuki Isobe; Mitsuo Kira; Journal of the American Chemical Society 131 (2009) 3156–3157; doi:10.1021/ja8093313

data_4104290
_publ_section_title
;
 Anthryl-Substituted Trialkyldisilene Showing Distinct Intramolecular
 Charge-Transfer Transition
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3156
_journal_page_last               3157
_journal_paper_doi               10.1021/ja8093313
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C34 H58 Si6'
_chemical_formula_weight         635.34
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.125(4)
_cell_angle_beta                 90.687(4)
_cell_angle_gamma                103.759(4)
_cell_formula_units_Z            2
_cell_length_a                   9.090(3)
_cell_length_b                   11.235(4)
_cell_length_c                   19.544(7)
_cell_measurement_reflns_used    4698
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.17
_cell_volume                     1865.7(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'multilayerd conforcal mirror'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_sigmaI/netI    0.1664
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18281
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_T_max  0.9951
_exptl_absorpt_correction_T_min  0.9526
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.234
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         8075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1836
_refine_ls_R_factor_gt           0.0820
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+5.8223P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.2264
_reflns_number_gt                4174
_reflns_number_total             8075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8093313_si_002.cif
_cod_data_source_block           phenanthryldisilene
_cod_original_cell_volume        1865.6(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4104290