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_7043955
_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         'C58 H106 S2 Si12, 4(C5 H10 O)'
_chemical_formula_sum            'C78 H146 O4 S2 Si12'
_chemical_formula_weight         1549.14
_chemical_melting_point          510
_chemical_name_systematic        Bis(disilenyl)bithiophene
_chemical_properties_physical
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90
_cell_angle_beta                 93.418(3)
_cell_angle_gamma                90
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_cell_length_b                   30.312(6)
_cell_length_c                   9.521(2)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.25
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_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 0.969
_diffrn_measured_fraction_theta_max 0.996
_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  0.0975
_diffrn_reflns_av_unetI/netI     0.0800
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            40728
_diffrn_reflns_point_group_measured_fraction_full 0.969
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.273
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4925
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_description       plate
_exptl_crystal_F_000             1692
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 2-methyltetrahydrofuran'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.178
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8100
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1011P)^2^+3.6667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1803
_refine_ls_wR_factor_ref         0.1991
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5368
_reflns_number_total             8100
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02357j2.cif
_cod_data_source_block           NA15d
_cod_original_cell_volume        4617.9(17)
_cod_database_code               7043955
_shelx_estimated_absorpt_t_min   0.927
_shelx_estimated_absorpt_t_max   0.995
_shelxl_version_number           2014-3
_shelx_res_checksum              63444
_shelx_hkl_checksum              58926