Heteroaryldisilenes: heteroaryl groups serve as electron acceptors for SiSi double bonds in intramolecular charge transfer transitions
Kosai, Tomoyuki; Ishida, Shintaro; Iwamoto, Takeaki; Dalton Trans.  (2017) –; doi:10.1039/C7DT02357J

data_7043958
_publ_section_title
;
 Heteroaryldisilenes: heteroaryl groups serve as electron acceptors for
 Si&#xE001;Si double bonds in intramolecular charge transfer transitions
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02357J
_journal_year                    2017
_chemical_formula_moiety         'C54 H104 S Si12'
_chemical_formula_sum            'C54 H104 S Si12'
_chemical_formula_weight         1122.51
_chemical_melting_point          472
_chemical_name_systematic        bis(disilenyl)thiophene
_chemical_properties_physical
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-06-26 deposited with the CCDC.
2017-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                84.1110(10)
_cell_angle_beta                 81.8700(10)
_cell_angle_gamma                89.7240(10)
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_cell_length_b                   17.6788(17)
_cell_length_c                   18.7605(18)
_cell_measurement_reflns_used    9841
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.57
_cell_measurement_theta_min      2.38
_cell_volume                     3865.5(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41666
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         1.514
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6850
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.964
_exptl_crystal_description       plate
_exptl_crystal_F_000             1224
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: tetrahydrofuran'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_platon_squeeze_details
;
;
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         15902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+0.6345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0844
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13622
_reflns_number_total             15902
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02357j2.cif
_cod_data_source_block           si371a
_cod_database_code               7043958
_shelx_estimated_absorpt_t_min   0.963
_shelx_estimated_absorpt_t_max   0.990
_shelxl_version_number           2014-3
_shelx_res_checksum              16860
_shelx_hkl_checksum              64672