Aggregation-Induced Emission Enhancement from Disilane-Bridged Donor-Acceptor-Donor Luminogens Based on the Triarylamine Functionality.
Usuki, Tsukasa; Shimada, Masaki; Yamanoi, Yoshinori; Ohto, Tatsuhiko; Tada, Hirokazu; Kasai, Hidetaka; Nishibori, Eiji; Nishihara, Hiroshi; ACS applied materials & interfaces 10 (2018) 12164–12172; doi:10.1021/acsami.7b14802

data_4515391
_publ_section_title
;
 Aggregation-Induced Emission Enhancement from Disilane-Bridged
 Donor-Acceptor-Donor Luminogens Based on the Triarylamine Functionality.
;
_journal_issue                   15
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              12164
_journal_page_last               12172
_journal_paper_doi               10.1021/acsami.7b14802
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         'C56 H62 N4 O4 S Si4'
_chemical_formula_sum            'C56 H62 N4 O4 S Si4'
_chemical_formula_weight         975.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2ya'
_space_group_name_H-M_alt        'P 1 a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90.000(7)
_cell_angle_beta                 97.511(8)
_cell_angle_gamma                90.000(8)
_cell_formula_units_Z            2
_cell_length_a                   13.859(4)
_cell_length_b                   7.4399(19)
_cell_length_c                   25.933(7)
_cell_measurement_reflns_used    9464
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.3
_cell_measurement_theta_min      0.9
_cell_volume                     2651.0(12)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)
;
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 MARCCD
_diffrn_detector_area_resol_mean 12.7877
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device
;
Single w/2-arc goniometer head
;
_diffrn_measurement_device_type
;
Rigaku MARCCD conversion
;
_diffrn_measurement_method       'profile data from \f-scans'
_diffrn_measurement_specimen_support Loop
_diffrn_radiation_monochromator  Other
_diffrn_radiation_wavelength     0.800
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_unetI/netI     0.1219
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            15324
_diffrn_reflns_point_group_measured_fraction_full 0.872
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_theta_full        28.685
_diffrn_reflns_theta_max         29.980
_diffrn_reflns_theta_min         0.891
_diffrn_source                   Synchrotron
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_description       Unknown
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.230
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.143
_refine_ls_abs_structure_details
;
 Flack x determined using 999 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.14(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.896
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         9018
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.897
_refine_ls_R_factor_all          0.2146
_refine_ls_R_factor_gt           0.1783
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4009
_refine_ls_wR_factor_ref         0.4407
_reflns_Friedel_coverage         0.749
_reflns_Friedel_fraction_full    0.761
_reflns_Friedel_fraction_max     0.711
_reflns_number_gt                5524
_reflns_number_total             9018
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am7b14802_si_001.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      Pa
_cod_database_code               4515391
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.912
_shelx_estimated_absorpt_t_max   0.912
_shelx_res_checksum              70134
_shelx_hkl_checksum              80920