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_7241678
_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         'Cl O4, C23 H17 N2'
_chemical_formula_sum            'C23 H17 Cl N2 O4'
_chemical_formula_weight         420.84
_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             2018-11-11
_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            4
_cell_length_a                   5.14553(5)
_cell_length_b                   8.93108(11)
_cell_length_c                   40.8075(5)
_cell_measurement_reflns_used    15904
_cell_measurement_temperature    120.0(1)
_cell_measurement_theta_max      77.0350
_cell_measurement_theta_min      4.3340
_cell_volume                     1875.31(4)
_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      120.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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    -38.00  14.00   0.50    0.33    --  -49.35  33.00  38.00  104
  2  \w   -121.00 -63.00   0.50    0.33    --  -49.35 -33.00-120.00  116
  3  \w    -62.00 -23.00   0.50    0.33    --  -84.25 118.00 108.00   78
  4  \w     80.00 111.00   0.50    0.33    --  105.75-118.00  22.00   62
  5  \w    111.00 137.00   0.50    0.33    --  105.75  33.00  38.00   52
  6  \w    124.00 178.00   0.50    0.33    --  105.75  91.00-144.00  108
  7  \w    -13.00  20.00   0.50    0.33    --   49.91 -19.00  60.00   66
  8  \w    -10.00  22.00   0.50    0.33    --   49.91 -19.00-120.00   64
  9  \w     63.00  91.00   0.50    0.33    --  105.75 -77.00 -90.00   56
 10  \w     34.00  60.00   0.50    0.33    --  105.75 -61.00  90.00   52
 11  \w     71.00  98.00   0.50    0.33    --  105.75 -77.00  60.00   54
 12  \w     35.00  63.00   0.50    0.33    --  105.75 -61.00 -60.00   56
 13  \w     45.00  70.00   0.50    0.33    --  105.75 -61.00-120.00   50
 14  \w    141.00 166.00   0.50    0.33    --  105.75  15.00 120.00   50
 15  \w     34.00  66.00   0.50    0.33    --  105.75 -77.00-120.00   64
 16  \w     47.00  73.00   0.50    0.33    --  105.75 -77.00 -30.00   52
 17  \w    109.00 178.00   0.50    0.33    --  105.75  30.00  60.00  138
 18  \w    109.00 175.00   0.50    0.33    --  105.75  15.00  30.00  132
 19  \w     42.00  67.00   0.50    0.33    --  105.75 -61.00 120.00   50
 20  \w     45.00  70.00   0.50    0.33    --  105.75 -61.00 150.00   50
 21  \w     99.00 140.00   0.50    0.33    --  105.75  15.00 120.00   82
 22  \w     34.00  71.00   0.50    0.33    --  105.75 -61.00-180.00   74
 23  \w     51.00  76.00   0.50    0.33    --  105.75 -77.00 -60.00   50
 24  \w     34.00  59.00   0.50    0.33    --  105.75 -94.00  60.00   50
 25  \w     76.00 101.00   0.50    0.33    --  105.75 -94.00  60.00   50
 26  \w    110.00 153.00   0.50    0.33    --  105.75  30.00 150.00   86
 27  \w     78.00 105.00   0.50    0.33    --  105.75 -94.00 -90.00   54
 28  \w     82.00 107.00   0.50    0.33    --  105.75 -78.00-149.84   50
 29  \w     44.00  69.00   0.50    0.33    --  105.75 -77.00 150.00   50
 30  \w     81.00 106.00   0.50    0.33    --  105.75-125.00-180.00   50
 31  \w     60.00  85.00   0.50    0.33    --  105.75-125.00-150.00   50
 32  \w     66.00  91.00   0.50    0.33    --  105.75-125.00  30.00   50
 33  \w     94.00 120.00   0.50    0.33    --  105.75 125.00 -60.00   52
 34  \w    153.00 178.00   0.50    0.33    --  105.75 125.00 -60.00   50
 35  \w     35.00  61.00   0.50    0.33    --  105.75 -88.00  -7.24   52
 36  \w    119.00 167.00   0.50    0.33    --  105.75 125.00-120.00   96
;
_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      -0.0937695000
_diffrn_orient_matrix_UB_12      0.1481687000
_diffrn_orient_matrix_UB_13      0.0153135000
_diffrn_orient_matrix_UB_21      0.0822650000
_diffrn_orient_matrix_UB_22      -0.0563846000
_diffrn_orient_matrix_UB_23      0.0341373000
_diffrn_orient_matrix_UB_31      0.2720755000
_diffrn_orient_matrix_UB_32      0.0681137000
_diffrn_orient_matrix_UB_33      -0.0050327000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            17540
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.175
_diffrn_reflns_theta_min         4.334
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.108
_exptl_absorpt_correction_T_max  0.96017
_exptl_absorpt_correction_T_min  0.60332
_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    1.491
_exptl_crystal_description       Needle
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
;
 Flack x determined using 1574 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.21(7)
_refine_ls_extinction_coef       0.0089(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+0.6378P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0845
_reflns_d_resolution_high        0.7906
_reflns_Friedel_coverage         0.681
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                3942
_reflns_number_total             3964
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra07137d2.cif
_cod_data_source_block           KL_PyClO4
_cod_database_code               7241678
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C92 H68 Cl4 N8 O16 '
_chemical_oxdiff_usercomment     'from Kaspars'
_diffrn_oxdiff_ac4_digest_frames
;
010cdae7b2916b057b2e4e753a0725d389000689b0c
;
_reflns_odcompleteness_completeness 99.0
_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:
 C17(H17), C12(H12), C15(H15), C20(H20), C21(H21), C14(H14), C18(H18),
 C11(H11), C1(H1), C7(H7), C8(H8), C2(H2), C4(H4), C5(H5), C6(H6), C3(H3)
;
_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 1.806
_oxdiff_exptl_absorpt_empirical_full_min 0.582
_shelx_title                     ' KL_PyClO4 in P2(1)2(1)2(1)'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            150.28
_shelx_f_squared_multiplier      1.000