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_7059353
_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         'C57 H44 Si, 1[C4H8O]'
_chemical_formula_sum            'C61 H52 O Si'
_chemical_formula_weight         829.11
_chemical_name_systematic
'(E)-1-methyl-2, 3, 4, 5-tetraphenyl-1-(4-(1, 2, 2-triphenylvinyl)styryl)-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             2020-02-11
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2019.12.03 svn.r3bd4ad22 for OlexSys, GUI svn.r6014)
;
_audit_update_record
;
2020-02-27 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                73.46(3)
_cell_angle_beta                 73.56(3)
_cell_angle_gamma                76.03(3)
_cell_formula_units_Z            2
_cell_length_a                   11.170(2)
_cell_length_b                   12.894(3)
_cell_length_c                   17.928(4)
_cell_measurement_reflns_used    6741
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4801
_cell_measurement_theta_min      1.2176
_cell_volume                     2337.4(10)
_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 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32715
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         1.673
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.8636
_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    1.178
_exptl_crystal_description       Plate
_exptl_crystal_F_000             880
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.047
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         10680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0765
_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^)+(0.0376P)^2^+1.2150P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1536
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9178
_reflns_number_total             10680
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj00341g2.cif
_cod_data_source_block           mx5777
_cod_depositor_comments
;Adding full bibliography for 7059352--7059354.cif.

 Adding full bibliography for 7059352--7059354.cif.
;
_cod_original_cell_volume        2337.3(10)
_cod_database_code               7059353
_shelx_shelxl_version_number     2018/3
_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:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C33(H33),
 C34(H34), C36(H36), C37(H37), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44),
  C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C53(H53), C54(H54),
 C55(H55), C56(H56), C57(H57)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 80 electrons were
found in a volume of 391\%A^3 in 1 void per unit cell.
This is consistent with the presence of 1[C4H8O] per
Formula Unit which account for 80 electrons per unit cell.
;
_shelx_res_checksum              63102
_shelx_fab_checksum              76304
_olex2_submission_special_instructions 'No special instructions were received'