A highly emissive AIE-active luminophore exhibiting deep-red to near-infrared piezochromism and high-quality lasing
Lv, Chunyan; Liu, Wangwang; Luo, Qing; Yi, Haiyan; Yu, Huakang; Yang, Zhongmin; Zou, Bo; Zhang, Yujian; Chemical Science 11 (2020) 4007–4015; doi:10.1039/D0SC01095B

data_1557732
_publ_section_title
;
 A highly emissive AIE-active luminophore exhibiting deep-red to
 near-infrared piezochromism and high-quality lasing
;
_journal_issue                   15
_journal_name_full               'Chemical Science'
_journal_page_first              4007
_journal_page_last               4015
_journal_paper_doi               10.1039/D0SC01095B
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C53 H39 N5 O2 S'
_chemical_formula_sum            'C53 H39 N5 O2 S'
_chemical_formula_weight         809.95
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-13 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                88.6340(10)
_cell_angle_beta                 86.866(2)
_cell_angle_gamma                70.3310(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3043(4)
_cell_length_b                   10.5271(5)
_cell_length_c                   21.1147(9)
_cell_measurement_reflns_used    5676
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.052
_cell_measurement_theta_min      2.269
_cell_volume                     2153.50(16)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24680
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.434
_diffrn_reflns_theta_min         2.265
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0744 before and 0.0559 after correction. The Ratio of minimum to maximum transmission is 0.9304. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
TITL 1225_0m_a.res in P-1
CELL   10.3043   10.5271   21.1147     88.63     86.87     70.33
SPGR P-1
C101 0.101 0.909 0.467 !       5.60 eA-3
Q102 0.254 0.097 0.343 !       0.91 eA-3
Q103 0.460 0.187 0.477 !       0.75 eA-3
Q104 0.692 0.808 0.114 !       0.75 eA-3
Q105 0.124 0.275 0.208 !       0.74 eA-3
Q106 0.834 0.028 0.143 !       0.72 eA-3
Q107 0.059 0.222 0.353 !       0.72 eA-3
Q108 0.443 0.946 0.271 !       0.72 eA-3
Q109 0.847 0.850 0.015 !       0.70 eA-3
Q110 0.847 0.031 0.374 !       0.68 eA-3
Q111 0.875 0.285 0.174 !       0.67 eA-3
Q112 0.317 0.791 0.030 !       0.66 eA-3
Q113 0.686 0.416 0.242 !       0.66 eA-3
Q114 0.928 0.532 0.234 !       0.65 eA-3
Q115 0.314 0.450 0.248 !       0.65 eA-3
Q116 0.598 0.538 0.140 !       0.65 eA-3
Q117 0.501 0.291 0.194 !       0.64 eA-3
Q118 0.411 0.133 0.092 !       0.64 eA-3
Q119 0.180 0.424 0.126 !       0.64 eA-3
Q120 0.353 0.963 0.168 !       0.63 eA-3
Q121 0.622 0.104 0.393 !       0.62 eA-3
Q122 0.858 0.159 0.029 !       0.61 eA-3
Q123 0.753 0.444 0.506 !       0.61 eA-3
Q124 0.104 0.030 0.058 !       0.61 eA-3
Q125 0.846 0.594 0.127 !       0.61 eA-3
Q126 1.001 0.690 0.402 !       0.61 eA-3
Q127 0.139 0.618 0.184 !       0.60 eA-3
Q128 0.555 0.571 0.077 !       0.58 eA-3
Q129 0.033 0.963 0.296 !       0.57 eA-3
Q130 0.126 0.982 0.085 !       0.57 eA-3
Q131 0.116 0.584 0.042 !       0.57 eA-3
Q132 0.580 0.404 0.125 !       0.56 eA-3
Q133 0.811 0.404 0.033 !       0.55 eA-3
Q134 0.849 0.350 0.412 !       0.53 eA-3
Q135 0.211 0.537 0.343 !       0.53 eA-3
Q136 0.449 0.178 0.006 !       0.53 eA-3
Q137 0.281 0.497 0.036 !       0.52 eA-3
Q138 0.494 0.717 0.161 !       0.51 eA-3
Q139 0.693 0.915 0.303 !       0.51 eA-3
Q140 0.896 0.307 0.456 !       0.51 eA-3
;
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         8759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0558
_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^)+(0.0500P)^2^+0.6025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1385
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5083
_reflns_number_total             8759
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc01095b2.cif
_cod_data_source_block           1225_0m_sq
_cod_depositor_comments
;Adding full bibliography for 1557732.cif.

 Adding full bibliography for 1557732.cif.
;
_cod_database_code               1557732
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.991
_shelx_estimated_absorpt_t_min   0.982
_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:
 C10(H10), C3(H3), C35(H35), C4(H4), C34(H34), C38(H38), C27(H27), C9(H9),
 C53(H53), C40(H40), C26(H26), C43(H43), C15(H15), C49(H49), C13(H13), C41(H41),
  C45(H45), C46(H46), C44(H44), C18(H18), C25(H25), C6(H6), C7(H7), C37(H37),
 C47(H47), C20(H20), C17(H17), C12(H12), C52(H52), C50(H50), C31(H31), C51(H51),
  C32(H32)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C14(H14A,H14B,H14C)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'