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_4104292
_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            'C56 H130 K2 O4 Si12'
_chemical_formula_weight         1282.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                101.863(3)
_cell_angle_beta                 96.160(3)
_cell_angle_gamma                99.590(3)
_cell_formula_units_Z            2
_cell_length_a                   14.307(3)
_cell_length_b                   14.724(3)
_cell_length_c                   19.630(3)
_cell_measurement_reflns_used    15900
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      28.2812
_cell_measurement_theta_min      2.9999
_cell_volume                     3947.1(13)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device
;
Saturn70 CCD (4x4 bin mode)
;
_diffrn_measurement_method       dtintegrate.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_sigmaI/netI    0.0760
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            69192
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.338
_exptl_absorpt_correction_T_max  0.9354
_exptl_absorpt_correction_T_min  0.9354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson (1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     750
_refine_ls_number_reflns         18093
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.253
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.0855
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0792P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1781
_refine_ls_wR_factor_ref         0.2044
_reflns_number_gt                12143
_reflns_number_total             18093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8093313_si_004.cif
_cod_data_source_block           dimer_of_potassium_disilenide
_cod_original_cell_volume        3947.2(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4104292