Preparation and Properties of Perarylated 3,4-Disila-1,5-hexadienes. A Fluorescent Disilane Accommodated in the Crystal Lattice
Tanabe, Makoto; Yumoto, Ryouhei; Osakada, Kohtaro; Sanji, Takanobu; Tanaka, Masato; Organometallics 31 (2012) 6787–; doi:10.1021/om300551t

data_4079179
_publ_section_title
;
 Preparation and Properties of Perarylated 3,4-Disila-1,5-hexadienes. A
 Fluorescent Disilane Accommodated in the Crystal Lattice
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              6787
_journal_paper_doi               10.1021/om300551t
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C70 H54 N4 Si2'
_chemical_formula_sum            'C70 H54 N4 Si2'
_chemical_formula_weight         1007.39
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                103.954(5)
_cell_angle_beta                 94.733(4)
_cell_angle_gamma                105.892(5)
_cell_formula_units_Z            1
_cell_length_a                   9.504(4)
_cell_length_b                   12.433(5)
_cell_length_c                   12.806(5)
_cell_measurement_reflns_used    3852
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.26
_cell_volume                     1394.4(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11139
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             530.00
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.64
_exptl_crystal_size_min          0.52
_refine_diff_density_max         1.210
_refine_diff_density_min         -0.550
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.343
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6063
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1023P)^2^+0.1592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2163
_refine_ls_wR_factor_ref         0.2392
_reflns_number_gt                4185
_reflns_number_total             6063
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om300551t_si_001.cif
_cod_data_source_block           compound4f
_cod_database_code               4079179