High-Contrast Visualization Chemiluminescence Based on AIE-Active and Base-Sensitive Emitters.
Zhang, Xiao-Wen; Chen, Xu-Lin; Lu, Can-Zhong; Molecules (Basel, Switzerland) 28 (2023) 3976–; doi:10.3390/molecules28093976

data_1569284
_publ_section_title
;
 High-Contrast Visualization Chemiluminescence Based on AIE-Active and
 Base-Sensitive Emitters.
;
_journal_issue                   9
_journal_name_full               'Molecules (Basel, Switzerland)'
_journal_page_first              3976
_journal_paper_doi               10.3390/molecules28093976
_journal_volume                  28
_journal_year                    2023
_chemical_formula_moiety         'C25 H19 N O3'
_chemical_formula_sum            'C25 H19 N O3'
_chemical_formula_weight         381.41
_space_group_crystal_system      tetragonal
_space_group_IT_number           81
_space_group_name_Hall           'P -4'
_space_group_name_H-M_alt        'P -4'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-06-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.2520(11)
_cell_length_b                   22.2520(11)
_cell_length_c                   8.1795(5)
_cell_measurement_reflns_used    3595
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      22.18
_cell_measurement_theta_min      2.59
_cell_volume                     4050.1(4)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      200.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_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  0.0702
_diffrn_reflns_av_unetI/netI     0.0743
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            31645
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         2.046
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6820
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0862 before and 0.0565 after correction.
The Ratio of minimum to maximum transmission is 0.9147.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             1600
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details
;
 Flack x determined using 1552 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.7(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         9263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1339
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+0.1962P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1570
_reflns_Friedel_coverage         0.867
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4665
_reflns_number_total             9263
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            TPA-HBA.cif
_cod_data_source_block           mo_202118zxw_0m_b
_cod_depositor_comments
;

2025-05-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C50 H38 N2 O6'
_cod_original_formula_weight         762.82
_cod_original_formula_moiety         '2(C25 H19 N O3)'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        4050.1(5)
_cod_database_code               1569284
_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 O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00I(H00I), C00N(H00N), C00R(H00R), C00S(H00S), C00V(H00V),
 C00Y(H00Y), C01C(H01C), C01D(H01D), C01F(H01F), C01H(H01H), C01J(H01J),
 C01K(H01K), C010(H010), C012(H012), C016(H016), C018(H018), C00B(H00B),
 C00D(H00D), C00E(H00E), C00U(H00U), C00X(H00X), C01A(H01A), C01B(H01B),
 C01G(H01G), C011(H011), C013(H013), C014(H014), C015(H015), C19(H19), C20(H20),
  C21(H21), C22(H22), C23(H23)
2.b Idealised tetrahedral OH refined as rotating group:
 O008(H008), O004(H004), O005(H005)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              3822
_shelx_hkl_checksum              62926
_shelx_fab_checksum              24441
_olex2_submission_special_instructions 'No special instructions were received'