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_4123260
_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_sum            'C38 H52 N4 Si4'
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_space_group_name_Hall           'P -2ya'
_space_group_name_H-M_alt        'P 1 a 1'
_symmetry_space_group_name_Hall  'P -2ya'
_symmetry_space_group_name_H-M   'P 1 a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 92.966(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.2051(3)
_cell_length_b                   23.8974(13)
_cell_length_c                   11.7957(7)
_cell_measurement_temperature    150(2)
_cell_volume                     2028.30(18)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.899
_diffrn_radiation_wavelength     0.4131
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.7443
_diffrn_reflns_Laue_measured_fraction_full 0.983
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_point_group_measured_fraction_full 0.859
_diffrn_reflns_point_group_measured_fraction_max 0.676
_diffrn_reflns_theta_full        14.351
_diffrn_reflns_theta_max         20.135
_diffrn_reflns_theta_min         0.495
_exptl_absorpt_coefficient_mu    0.029
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_F_000             728
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details
;
 Flack x determined using 273 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.9(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.549
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         13273
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.549
_refine_ls_R_factor_all          0.1677
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.141
_refine_ls_shift/su_mean         0.032
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.1850
_reflns_Friedel_coverage         0.501
_reflns_Friedel_fraction_full    0.735
_reflns_Friedel_fraction_max     0.452
_reflns_number_gt                808
_reflns_number_total             13273
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja511177e_si_003.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 4123259--4123260.cif.'
_cod_database_code               4123260
_shelxl_version_number           2013-4
_shelx_res_checksum              17460
_shelx_hkl_checksum              49498