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_7241679
_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         'Cl O4, C11 H10 N'
_chemical_formula_sum            'C11 H10 Cl N O4'
_chemical_formula_weight         255.66
_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             2019-03-13
_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                 109.383(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8571(1)
_cell_length_b                   18.2247(2)
_cell_length_c                   9.2749(1)
_cell_measurement_reflns_used    7507
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      77.1220
_cell_measurement_theta_min      4.8290
_cell_volume                     1093.38(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_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      150.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9987
_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    -29.00  19.00   0.50    8.33    --  -49.35  96.00  83.00   96
  2  \w    -72.00 -47.00   0.50    8.33    --  -84.25  96.00  83.00   50
  3  \w    -78.00 -34.00   0.50    8.33    --  -49.35  96.00  83.00   88
  4  \w   -115.00 -90.00   0.50    8.33    --  -49.35 -77.00  30.00   50
  5  \w   -119.00 -92.00   0.50    8.33    --  -49.35 -77.00  90.00   54
  6  \w   -119.00 -94.00   0.50    8.33    --  -49.35 -77.00 120.00   50
  7  \w   -116.00 -81.00   0.50    8.33    --  -49.35-125.00 120.00   70
  8  \w   -117.00 -89.00   0.50    8.33    --  -49.35 -77.00   0.00   56
  9  \w   -143.00-118.00   0.50    8.33    --  -84.25 -96.00 -25.00   50
 10  \w     12.00  53.00   0.50    8.33    --   49.66 -96.00 -25.00   82
 11  \w     50.00  76.00   0.50    8.33    --  105.75 -96.00 -25.00   52
 12  \w     79.00 104.00   0.50    8.33    --  105.75 -94.00   0.00   50
 13  \w     70.00  96.00   0.50    8.33    --  105.75 -94.00  30.00   52
 14  \w     56.00  99.00   0.50    8.33    --  105.75 -77.00   0.00   86
 15  \w     43.00  68.00   0.50    8.33    --  105.75 -94.00  30.00   50
 16  \w     50.00  76.00   0.50    8.33    --  105.75 -79.00  -9.73   52
 17  \w     36.00  77.00   0.50    8.33    --  105.75 -77.00  60.00   82
 18  \w     35.00  71.00   0.50    8.33    --  105.75 -94.00   0.00   72
 19  \w     35.00  66.00   0.50    8.33    --  105.75 -77.00  30.00   62
 20  \w    132.00 158.00   0.50    8.33    --  105.75  15.00 -60.00   52
 21  \w    105.00 158.00   0.50    8.33    --  105.75  30.00-180.00  106
 22  \w    118.00 168.00   0.50    8.33    --  105.75 125.00-150.00  100
 23  \w     93.00 151.00   0.50    8.33    --  105.75  61.00 -60.00  116
 24  \w     98.00 124.00   0.50    8.33    --  105.75  45.00  30.00   52
 25  \w    100.00 155.00   0.50    8.33    --  105.75  45.00  90.00  110
 26  \w    107.00 133.00   0.50    8.33    --  105.75  96.00  83.00   52
 27  \w    101.00 128.00   0.50    8.33    --  105.75  61.00 120.00   54
 28  \w     76.00 113.00   0.50    8.33    --  105.75 154.00 117.47   74
 29  \w    142.00 167.00   0.50    8.33    --  105.75 154.00 117.47   50
 30  \w     98.00 174.00   0.50    8.33    --  105.75  61.00-150.00  152
 31  \w     74.00 100.00   0.50    8.33    --  105.75 -77.00-120.00   52
 32  \w     35.00  69.00   0.50    8.33    --  105.75 -61.00-120.00   68
 33  \w     45.00  71.00   0.50    8.33    --  105.75 -61.00-150.00   52
 34  \w     34.00  87.00   0.50    8.33    --  105.75 -94.00-150.00  106
 35  \w     45.00  85.00   0.50    8.33    --  105.75 -86.00 174.27   80
 36  \w     89.00 114.00   0.50    8.33    --  105.75 -86.00 174.27   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      0.1322291000
_diffrn_orient_matrix_UB_12      -0.0694345000
_diffrn_orient_matrix_UB_13      0.0102302000
_diffrn_orient_matrix_UB_21      -0.1841707000
_diffrn_orient_matrix_UB_22      -0.0380788000
_diffrn_orient_matrix_UB_23      -0.1193012000
_diffrn_orient_matrix_UB_31      0.0727598000
_diffrn_orient_matrix_UB_32      0.0296713000
_diffrn_orient_matrix_UB_33      -0.1290902000
_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  0.0304
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10027
_diffrn_reflns_theta_full        77.2643
_diffrn_reflns_theta_max         77.26
_diffrn_reflns_theta_min         4.85
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.155
_exptl_absorpt_correction_T_max  0.91048
_exptl_absorpt_correction_T_min  0.69642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.5530
_exptl_crystal_description       Block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.3367
_refine_diff_density_min         -0.6010
_refine_diff_density_rms         0.0929
_refine_ls_d_res_high            0.7904
_refine_ls_d_res_low             9.1123
_refine_ls_goodness_of_fit_ref   1.0242
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0242
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0670P)^2^+0.8907P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1164
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_gt                2098
_reflns_number_total             2308
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0ra07137d2.cif
_cod_data_source_block           KL1248
_cod_database_code               7241679
_chemical_oxdiff_formula         'C44 H40 Cl4 N4 O16 '
_chemical_oxdiff_usercomment     'from Kaspars'
_diffrn_oxdiff_digest_frames
;
0175de1edc245abbe347a256a32224d9c200026318a
;
_diffrn_oxdiff_digest_hkl
;
01587f8538602881b2f95c1de280da1710bc93
;
_reflns_odcompleteness_completeness 99.29
_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:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12)
;
_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 1.383
_oxdiff_exptl_absorpt_empirical_full_min 0.714