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_7241677
_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_absolute_configuration ad
_chemical_formula_moiety         'C21 H16 N S, Cl O4 '
_chemical_formula_sum            'C21 H16 Cl N O4 S'
_chemical_formula_weight         413.86
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-12-07
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.7267(2)
_cell_length_b                   13.0423(3)
_cell_length_c                   36.8750(9)
_cell_measurement_reflns_used    21151
_cell_measurement_temperature    140.0(10)
_cell_measurement_theta_max      76.7950
_cell_measurement_theta_min      3.5860
_cell_volume                     3716.04(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_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_environment      N~2~
_diffrn_ambient_temperature      140.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_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    -87.00  -9.00   0.50    1.60    --  -49.16 121.00   1.00  156
  2  \w    -91.00 -66.00   0.50    1.60    --  -84.25 153.00 160.00   50
  3  \w     73.00  98.00   0.50    1.60    --   49.66 153.00 160.00   50
  4  \w     97.00 122.00   0.50    1.60    --  105.75 153.00 160.00   50
  5  \w     93.00 137.00   0.50    1.60    --  105.75 125.00 150.00   88
  6  \w    143.00 169.00   0.50    1.60    --  105.75 125.00 150.00   52
  7  \w    145.00 177.00   0.50    1.60    --  105.75  77.00  90.00   64
  8  \w    136.00 162.00   0.50    1.60    --  105.75  77.00  60.00   52
  9  \w    128.00 164.00   0.50    1.60    --  105.75  77.00   0.00   72
 10  \w    129.00 154.00   0.50    1.60    --  105.75  15.00 -30.00   50
 11  \w    120.00 146.00   0.50    1.60    --  105.75  15.00  30.00   52
 12  \w    130.00 156.00   0.50    1.60    --  105.75  61.00  90.00   52
 13  \w    116.00 141.00   0.50    1.60    --  105.75 121.00   1.00   50
 14  \w    111.00 174.00   0.50    1.60    --  105.75 125.00 -30.00  126
 15  \w    106.00 146.00   0.50    1.60    --  105.75 125.00  90.00   80
 16  \w    112.00 177.00   0.50    1.60    --  105.75  45.00 120.00  130
 17  \w     97.00 143.00   0.50    1.60    --  105.75  45.00  60.00   92
 18  \w     89.00 122.00   0.50    1.60    --  105.75  77.00   0.00   66
 19  \w     93.00 119.00   0.50    1.60    --  105.75  61.00  60.00   52
 20  \w     89.00 137.00   0.50    1.60    --  105.75  77.00  30.00   96
 21  \w     93.00 124.00   0.50    1.60    --  105.75  61.00  90.00   62
 22  \w     37.00  68.00   0.50    1.60    --  105.75 -61.00 -30.00   62
 23  \w     63.00  89.00   0.50    1.60    --  105.75 -77.00  30.00   52
 24  \w     58.00  84.00   0.50    1.60    --  105.75 -77.00  90.00   52
 25  \w     75.00 107.00   0.50    1.60    --  105.75 -94.00  90.00   64
 26  \w     67.00  92.00   0.50    1.60    --  105.75-153.00 119.00   50
 27  \w     54.00  93.00   0.50    1.60    --  105.75 -94.00 120.00   78
 28  \w     55.00  80.00   0.50    1.60    --   49.66-153.00 119.00   50
 29  \w     35.00  85.00   0.50    1.60    --  105.75-125.00  60.00  100
 30  \w     42.00 104.00   0.50    1.60    --  105.75 -94.00  60.00  124
 31  \w     45.00  70.00   0.50    1.60    --  105.75 -61.00 120.00   50
 32  \w     37.00  71.00   0.50    1.60    --  105.75 -61.00 150.00   68
 33  \w     36.00  65.00   0.50    1.60    --  105.75 -61.00  90.00   58
 34  \w     43.00  68.00   0.50    1.60    --  105.75-125.00  90.00   50
 35  \w     42.00  98.00   0.50    1.60    --  105.75-125.00 -30.00  112
 36  \w     70.00 109.00   0.50    1.60    --  105.75 -94.00 -60.00   78
 37  \w     65.00 104.00   0.50    1.60    --  105.75 -77.00-150.00   78
 38  \w     68.00  93.00   0.50    1.60    --  105.75-125.00-180.00   50
 39  \w     64.00 107.00   0.50    1.60    --  105.75 -94.00-120.00   86
 40  \w     50.00  75.00   0.50    1.60    --  105.75-121.00 -81.00   50
 41  \w     36.00 104.00   0.50    1.60    --  105.75 -77.00 -60.00  136
 42  \w     35.00  71.00   0.50    1.60    --  105.75 -61.00-150.00   72
 43  \w     41.00  84.00   0.50    1.60    --  105.75 -94.00-180.00   86
 44  \w     33.00  59.00   0.50    1.60    --   49.66-121.00 -81.00   52
 45  \w    101.00 126.00   0.50    1.60    --  105.75  45.00-180.00   50
 46  \w     94.00 119.00   0.50    1.60    --  105.75  61.00-180.00   50
 47  \w     88.00 121.00   0.50    1.60    --   49.66  77.00-180.00   66
 48  \w    102.00 177.00   0.50    1.60    --  105.75  45.00 -90.00  150
 49  \w    -50.00 -13.00   0.50    1.60    --  -84.25  45.00-150.00   74
 50  \w   -118.00 -88.00   0.50    1.60    --  -49.16 -77.00  30.00   60
 51  \w   -116.00 -91.00   0.50    1.60    --  -49.16 -77.00  90.00   50
 52  \w   -120.00 -52.00   0.50    1.60    --  -49.16-153.00 119.00  136
 53  \w   -110.00 -85.00   0.50    1.60    --  -49.16-121.00 -81.00   50
 54  \w   -139.00-114.00   0.50    1.60    --  -84.25-121.00 -81.00   50
;
_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      -0.0732448000
_diffrn_orient_matrix_UB_12      -0.0638532000
_diffrn_orient_matrix_UB_13      -0.0316375000
_diffrn_orient_matrix_UB_21      -0.0558105000
_diffrn_orient_matrix_UB_22      -0.0842591000
_diffrn_orient_matrix_UB_23      0.0268917000
_diffrn_orient_matrix_UB_31      -0.1766449000
_diffrn_orient_matrix_UB_32      0.0529105000
_diffrn_orient_matrix_UB_33      0.0046384000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1173
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            53801
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.622
_diffrn_reflns_theta_min         3.595
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.121
_exptl_absorpt_correction_T_max  0.98143
_exptl_absorpt_correction_T_min  0.62335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       'Plate '
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details
;
 Flack x determined using 2701 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(9)
_refine_ls_extinction_coef       0.0024(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1095P)^2^+3.2213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1724
_refine_ls_wR_factor_ref         0.1832
_reflns_Friedel_coverage         0.759
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                7012
_reflns_number_total             7836
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra07137d2.cif
_cod_data_source_block           kl_lt4aie1
_cod_database_code               7241677
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H B F N S'
_chemical_oxdiff_usercomment     'from Kaspars'
_shelx_estimated_absorpt_t_max   0.914
_shelx_estimated_absorpt_t_min   0.517
_diffrn_oxdiff_ac4_digest_frames
;
01888d5de93e12e774e315a110b766598700030997a
;
_reflns_odcompleteness_completeness 99.09
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C67(H67), C63(H63), C11(H11), C54(H54), C7(H7), C64(H64), C4(H4), C71(H71),
 C65(H65), C19(H19), C66(H66), C61(H61), C73(H73), C13(H13), C20(H20), C23(H23),
  C17(H17), C69(H69), C10(H10), C22(H22), C8(H8), C72(H72), C15(H15), C60(H60),
 C14(H14), C16(H16), C21(H21), C57(H57), C70(H70), C58(H58)
;
_shelx_res_checksum              56161
_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 3.075
_oxdiff_exptl_absorpt_empirical_full_min 0.393