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_1569283
_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         'C22 H19 N O3'
_chemical_formula_sum            'C22 H19 N O3'
_chemical_formula_weight         345.40
_chemical_name_systematic        1
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-07-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_cell_angle_alpha                90
_cell_angle_beta                 103.3060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.0126(3)
_cell_length_b                   30.5182(12)
_cell_length_c                   12.6586(5)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    200.0
_cell_volume                     3388.3(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.1002
_diffrn_reflns_av_unetI/netI     0.1253
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            69018
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.076
_diffrn_reflns_theta_min         2.125
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1178 before and 0.0798 after correction.
The Ratio of minimum to maximum transmission is 0.9367.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       needle
_exptl_crystal_F_000             1442
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details
;
 Flack x determined using 3630 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         21543
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1787
_refine_ls_R_factor_gt           0.0868
_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^)+(0.0962P)^2^+1.8721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1931
_refine_ls_wR_factor_ref         0.2405
_reflns_Friedel_coverage         0.959
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                11185
_reflns_number_total             21543
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            DMAC-HBA.cif
_cod_data_source_block           mo_zxx0126_2_0m_a
_cod_depositor_comments
;

2025-05-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C87 H68 N5 O12'
_cod_original_formula_weight         1375.46
_cod_original_formula_moiety         '4(C22 H19 N O3)'
_cod_original_formula_units_Z            2
_cod_database_code               1569283
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.982
_shelx_estimated_absorpt_t_min   0.931
_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, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00R(H00R), C00W(H00W), C011(H011), C012(H012), C017(H017), C018(H018),
 C01A(H01E), C01D(H01D), C01E(H01I), C01F(H01F), C01G(H01G), C01H(H01H),
 C01K(H01K), C01L(H01L), C01M(H01M), C01P(H01P), C01Q(H01Q), C01R(H01R),
 C01S(H01S), C01U(H01U), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020),
 C021(H021), C022(H022), C025(H025), C029(H029), C02A(H02H), C02B(H02N),
 C02C(H02C), C02D(H02I), C02E(H02O), C02G(H02P), C02H(H02Q), C02I(H02R),
 C02J(H02J), C02K(H02S), C02L(H1), C02N(H2), C02P(H02W), C02Q(H02X), C02R(H02Y),
  C02S(H02Z)
2.b Idealised Me refined as rotating group:
 C01N(H01A,H01B,H01C), C028(H02E,H02F,H02G), C02M(H02A,H02B,H02D), C02O(H02T,
 H02U,H02V), C02T(H3,H,HA), C02U(H02K,H02L,H02M), C02V(H02,HB,HC), C02W(H4,HD,
 HE)
2.c Idealised tetrahedral OH refined as rotating group:
 O003(H003), O004(H004), O005(H005), O007(H007), O008(H008), O00A(H00A),
 O00B(H00B), O00C(H00C)
;
_shelx_res_checksum              81861
_shelx_hkl_checksum              86621
_olex2_submission_special_instructions 'No special instructions were received'