Optical properties of disilane-bridged donor-acceptor architectures: strong effect of substituents on fluorescence and nonlinear optical properties.
Shimada, Masaki; Yamanoi, Yoshinori; Matsushita, Tomonori; Kondo, Takashi; Nishibori, Eiji; Hatakeyama, Akari; Sugimoto, Kunihisa; Nishihara, Hiroshi; Journal of the American Chemical Society 137 (2015) 1024–1027; doi:10.1021/ja511177e

data_4123259
_publ_section_title
;
 Optical properties of disilane-bridged donor-acceptor architectures:
 strong effect of substituents on fluorescence and nonlinear optical
 properties.
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1024
_journal_page_last               1027
_journal_paper_doi               10.1021/ja511177e
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C18 H26 N2 O2 Si2'
_chemical_formula_sum            'C18 H26 N2 O2 Si2'
_chemical_formula_weight         358.59
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.167(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.579(4)
_cell_length_b                   11.477(5)
_cell_length_c                   20.244(8)
_cell_measurement_reflns_used    4143
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.03
_cell_volume                     1990.2(15)
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0560
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15152
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768.00
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4504
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0582P)^2^+0.8970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1596
_reflns_number_gt                3462
_reflns_number_total             4504
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja511177e_si_004.cif
_cod_data_source_block           130215exp86
_cod_depositor_comments
'Adding full bibliography for 4123259--4123260.cif.'
_cod_original_cell_volume        1990.2(14)
_cod_database_code               4123259