Aggregation induced emission in one easy step: pyridinium AIEgens and counter ion effect
Leduskrasts, Kaspars; Suna, Edgars; RSC Advances 10 (2020) 38107–38113; doi:10.1039/D0RA07137D

data_7241680
_publ_section_title
;
 Aggregation induced emission in one easy step: pyridinium AIEgens and
 counter ion effect
;
_journal_issue                   62
_journal_name_full               'RSC Advances'
_journal_page_first              38107
_journal_page_last               38113
_journal_paper_doi               10.1039/D0RA07137D
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         '(C23 H17 N2), (Cl O4), (C H4 O)'
_chemical_formula_sum            'C24 H21 Cl N2 O5'
_chemical_formula_weight         452.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-09
_audit_creation_method
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_audit_update_record
;
2020-03-07 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.889(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7838(1)
_cell_length_b                   7.8328(1)
_cell_length_c                   23.3380(2)
_cell_measurement_reflns_used    14343
_cell_measurement_temperature    160.0(1)
_cell_measurement_theta_max      77.0990
_cell_measurement_theta_min      3.8550
_cell_volume                     2091.12(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -117.00 -35.00   0.50    0.19    --  -47.95 -50.00-165.00  164
  2  \w    -57.00  25.00   0.50    0.19    --  -47.95  50.00 -19.00  164
  3  \w     -5.00  55.00   0.50    0.19    --   47.95 -50.00-165.00  120
  4  \w     55.00  80.00   0.50    0.19    --   47.95  50.00 -19.00   50
  5  \w   -120.00 -94.00   0.50    0.71    --  -86.25 -50.00-165.00   52
  6  \w    -57.00 -32.00   0.50    0.71    --  -86.25  50.00 -19.00   50
  7  \w     99.00 177.00   0.50    0.71    --  107.75  50.00 -19.00  156
  8  \w   -119.00 -81.00   0.50    0.19    --  -47.95-125.00 -30.00   76
  9  \w   -116.00 -88.00   0.50    0.19    --  -47.95 -77.00  60.00   56
 10  \w    -46.00 -18.00   0.50    0.71    --  -86.25  45.00 120.00   56
 11  \w    -51.00 -16.00   0.50    0.71    --  -86.25  45.00-180.00   70
 12  \w     36.00  65.00   0.50    0.71    --  107.75 -61.00 150.00   58
 13  \w     37.00  63.00   0.50    0.71    --  107.75 -61.00-180.00   52
 14  \w     38.00  63.00   0.50    0.71    --  107.75 -61.00  90.00   50
 15  \w    138.00 164.00   0.50    0.71    --  107.75 125.00-120.00   52
 16  \w    153.00 178.00   0.50    0.71    --  107.75  61.00  60.00   50
 17  \w     37.00  69.00   0.50    0.71    --  107.75 -61.00 -90.00   64
 18  \w    119.00 161.00   0.50    0.71    --  107.75  61.00   0.00   84
 19  \w     38.00  93.00   0.50    0.71    --  107.75 -94.00 120.00  110
 20  \w     43.00  69.00   0.50    0.71    --  107.75 -77.00 150.00   52
 21  \w     79.00 104.00   0.50    0.71    --  107.75 -77.00 150.00   50
 22  \w     54.00  93.00   0.50    0.71    --  107.75 -77.00 -30.00   78
 23  \w     92.00 119.00   0.50    0.71    --  107.75 125.00-120.00   54
 24  \w     35.00  60.00   0.50    0.71    --  107.75 -61.00  60.00   50
 25  \w     51.00  91.00   0.50    0.71    --  107.75 -77.00-180.00   80
 26  \w     96.00 178.00   0.50    0.71    --  107.75  15.00 120.00  164
 27  \w     95.00 149.00   0.50    0.71    --  107.75  45.00 120.00  108
 28  \w     35.00  70.00   0.50    0.71    --  107.75 -61.00-120.00   70
 29  \w     45.00  70.00   0.50    0.71    --  107.75 -77.00 -90.00   50
 30  \w     39.00  64.00   0.50    0.71    --  107.75 -61.00 -30.00   50
 31  \w     42.00  71.00   0.50    0.71    --  107.75 -61.00 120.00   58
 32  \w    105.00 143.00   0.50    0.71    --  107.75  61.00  60.00   76
 33  \w    140.00 166.00   0.50    0.71    --  107.75  61.00-120.00   52
 34  \w     97.00 127.00   0.50    0.71    --  107.75  45.00-120.00   60
 35  \w     90.00 132.00   0.50    0.71    --  107.75  77.00 -60.00   84
 36  \w    137.00 162.00   0.50    0.71    --  107.75  77.00 -60.00   50
 37  \w     96.00 121.00   0.50    0.71    --  107.75  30.00  90.00   50
 38  \w    136.00 161.00   0.50    0.71    --  107.75  30.00  90.00   50
 39  \w     35.00  68.00   0.50    0.71    --  107.75 -77.00   0.00   66
 40  \w     41.00  69.00   0.50    0.71    --  107.75 -61.00  30.00   56
 41  \w     95.00 121.00   0.50    0.71    --  107.75  15.00-150.00   52
 42  \w    152.00 177.00   0.50    0.71    --  107.75  15.00-150.00   50
 43  \w     74.00 100.00   0.50    0.71    --  107.75 -77.00-150.00   52
 44  \w     64.00  90.00   0.50    0.71    --  107.75 -77.00  30.00   52
 45  \w    113.00 139.00   0.50    0.71    --  107.75  61.00  30.00   52
 46  \w    124.00 149.00   0.50    0.71    --  107.75  77.00-180.00   50
 47  \w     92.00 118.00   0.50    0.71    --  107.75  77.00-150.00   52
 48  \w     91.00 119.00   0.50    0.71    --  107.75  61.00-120.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0129422000
_diffrn_orient_matrix_UB_12      -0.0058916000
_diffrn_orient_matrix_UB_13      0.0640932000
_diffrn_orient_matrix_UB_21      -0.1052163000
_diffrn_orient_matrix_UB_22      -0.1213983000
_diffrn_orient_matrix_UB_23      -0.0189191000
_diffrn_orient_matrix_UB_31      0.0830937000
_diffrn_orient_matrix_UB_32      -0.1546569000
_diffrn_orient_matrix_UB_33      0.0124639000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            24797
_diffrn_reflns_theta_full        77.3938
_diffrn_reflns_theta_max         77.39
_diffrn_reflns_theta_min         3.86
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.966
_exptl_absorpt_correction_T_max  0.96012
_exptl_absorpt_correction_T_min  0.87141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.4384
_exptl_crystal_description       Needle
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.5416
_refine_diff_density_min         -1.1223
_refine_diff_density_rms         0.0873
_refine_ls_d_res_high            0.7900
_refine_ls_d_res_low             11.4393
_refine_ls_goodness_of_fit_ref   1.0517
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    45
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0517
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0836
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1168P)^2^+3.9079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2264
_refine_ls_wR_factor_ref         0.2318
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                4025
_reflns_number_total             4427
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0ra07137d2.cif
_cod_data_source_block           kl1301
_cod_original_formula_sum        'C24 H21 Cl1 N2 O5'
_cod_database_code               7241680
_chemical_oxdiff_formula         'C96 H84 Cl4 N8 O20'
_chemical_oxdiff_usercomment     'from Kaspars'
_diffrn_oxdiff_digest_frames
;
011d6af67644d2d31096c793c28705c2bd00098cbb7
;
_diffrn_oxdiff_digest_hkl
;
014317260f68d9e621d3d1c72fe9ddcc5c1205
;
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H,H,H,H) groups
2. Others
 Fixed Sof: O1M(0.5) H1Ma(0.5) O2M(0.5) H2Ma(0.5) H1Mc(0.5) H2Mb(0.5)
 H1Md(0.5) H1Me(0.5) H1Mf(0.5) H1Mb(0.5)
3.a Riding coordinates:
 O1M(H1Ma), O2M(H2Ma), C1M(H1Mc,H2Mb,H1Md,H1Me,H1Mf,H1Mb)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11),
 C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), N19(H19), C20(H20), C21(H21)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.482
_oxdiff_exptl_absorpt_empirical_full_min 0.599