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_4079178
_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         'C56 H38 F12 Si2'
_chemical_formula_sum            'C56 H38 F12 Si2'
_chemical_formula_weight         995.07
_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                70.922(7)
_cell_angle_beta                 77.663(7)
_cell_angle_gamma                66.104(6)
_cell_formula_units_Z            2
_cell_length_a                   10.1977(12)
_cell_length_b                   15.0821(17)
_cell_length_c                   18.091(3)
_cell_measurement_reflns_used    7373
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.07
_cell_volume                     2393.6(6)
_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    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_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  0.0762
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19556
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1020.00
_exptl_crystal_size_max          0.780
_exptl_crystal_size_mid          0.620
_exptl_crystal_size_min          0.560
_refine_diff_density_max         3.100
_refine_diff_density_min         -0.970
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     631
_refine_ls_number_reflns         10540
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2038
_refine_ls_wR_factor_ref         0.2225
_reflns_number_gt                5092
_reflns_number_total             10540
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om300551t_si_001.cif
_cod_data_source_block           compound4e
_cod_original_cell_volume        2393.5(5)
_cod_database_code               4079178