Aggregation-tuned dual emission of silole derivatives: synthesis, crystal structure, and photophysical properties
Cao, Ruiqi; Ai, Liqing; Yang, Hongxia; Li, Shuhong; Xu, Caihong; New Journal of Chemistry 44 (2020) 5049–5055; doi:10.1039/D0NJ00341G

data_7059354
_publ_section_title
;
 Aggregation-tuned dual emission of silole derivatives: synthesis, crystal
 structure, and photophysical properties
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5049
_journal_page_last               5055
_journal_paper_doi               10.1039/D0NJ00341G
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C47 H34 Si'
_chemical_formula_sum            'C47 H34 Si'
_chemical_formula_weight         626.83
_chemical_name_systematic
(E)-1-methyl-2,3,4,5-tetraphenyl-1-(2-(pyren-1-yl)vinyl-1H-silole
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-07-18
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_audit_update_record
;
2019-08-09 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                97.171(2)
_cell_angle_beta                 103.230(3)
_cell_angle_gamma                111.096(3)
_cell_formula_units_Z            2
_cell_length_a                   10.390(3)
_cell_length_b                   11.261(3)
_cell_length_c                   16.275(4)
_cell_measurement_reflns_used    5480
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4823
_cell_measurement_theta_min      1.3202
_cell_volume                     1683.8(8)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2013)'
_computing_structure_solution
;
'SHELXS (Sheldrick, 2013)'
;
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device
;
Saturn724 (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0323
_diffrn_orient_matrix_UB_12      -0.0193
_diffrn_orient_matrix_UB_13      -0.1012
_diffrn_orient_matrix_UB_21      -0.0937
_diffrn_orient_matrix_UB_22      0.0225
_diffrn_orient_matrix_UB_23      -0.0163
_diffrn_orient_matrix_UB_31      0.0036
_diffrn_orient_matrix_UB_32      0.0561
_diffrn_orient_matrix_UB_33      -0.0323
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22311
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.550
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           30.0000
_diffrn_source_power             1.5000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         7700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+0.6731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1200
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6894
_reflns_number_total             7700
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj00341g2.cif
_cod_data_source_block           sa3526
_cod_depositor_comments
;Adding full bibliography for 7059352--7059354.cif.

 Adding full bibliography for 7059352--7059354.cif.
;
_cod_original_cell_volume        1683.8(7)
_cod_database_code               7059354
_shelxl_version_number           2013-4
_diffrn_number_total             7709
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C33(H33),
 C34(H34), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C)
;
_shelx_res_checksum              83814