Air-Stable, Room-Temperature Emissive Disilenes with π-Extended Aromatic Groups
Megumi Kobayashi; Tsukasa Matsuo; Takeo Fukunaga; Daisuke Hashizume; Hiroyuki Fueno; Kazuyoshi Tanaka; Kohei Tamao; Journal of the American Chemical Society 132 (2010) 15162–15163; doi:10.1021/ja108094m

data_4103434
_publ_section_title
;
 Air-Stable, Room-Temperature Emissive Disilenes with \p-Extended Aromatic
 Groups
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15162
_journal_page_last               15163
_journal_paper_doi               10.1021/ja108094m
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C76 H104 Si2'
_chemical_formula_sum            'C76 H104 Si2'
_chemical_formula_weight         1073.77
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 105.5713(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.2466(2)
_cell_length_b                   21.7748(3)
_cell_length_c                   13.4453(2)
_cell_measurement_reflns_used    131968
_cell_measurement_temperature    90
_cell_measurement_theta_max      41.04
_cell_measurement_theta_min      0.94
_cell_volume                     3171.80(9)
_computing_cell_refinement       HKL2000
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'ORTEP-3 for Windows'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            74010
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.87
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.97993
_exptl_absorpt_correction_T_min  0.94059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   mulabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.069(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         9249
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0683P)^2^+3.0574P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1681
_reflns_number_gt                8002
_reflns_number_total             9249
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja108094m_si_002.cif
_cod_data_source_block           Eind-Naph
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4103434