Multifunctional Octamethyltetrasila[2.2]cyclophanes: Conformational Variations, Circularly Polarized Luminescence, and Organic Electroluminescence.
Shimada, Masaki; Yamanoi, Yoshinori; Ohto, Tatsuhiko; Pham, Song-Toan; Yamada, Ryo; Tada, Hirokazu; Omoto, Kenichiro; Tashiro, Shohei; Shionoya, Mitsuhiko; Hattori, Mineyuki; Jimura, Keiko; Hayashi, Shigenobu; Koike, Hikaru; Iwamura, Munetaka; Nozaki, Koichi; Nishihara, Hiroshi; Journal of the American Chemical Society 139 (2017) 11214–11221; doi:10.1021/jacs.7b05671

data_4131473
_publ_section_title
;
 Multifunctional Octamethyltetrasila[2.2]cyclophanes: Conformational
 Variations, Circularly Polarized Luminescence, and Organic
 Electroluminescence.
;
_journal_issue                   32
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11214
_journal_page_last               11221
_journal_paper_doi               10.1021/jacs.7b05671
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C16 H28 S2 Si4'
_chemical_formula_sum            'C16 H28 S2 Si4'
_chemical_formula_weight         396.86
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.501(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   6.8068(5)
_cell_length_b                   13.8764(10)
_cell_length_c                   11.7221(8)
_cell_measurement_reflns_used    2948
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.42
_cell_volume                     1097.72(14)
_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 7.111
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8405
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             424.00
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2504
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0238P)^2^+0.8712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                2251
_reflns_number_total             2504
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja7b05671_si_004.cif
_cod_data_source_block           150824-307-hex
_cod_database_code               4131473