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_7241676
_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), 2(H2 O), (C11 H10 N)'
_chemical_formula_sum            'C11 H14 Cl N O2'
_chemical_formula_weight         227.64
_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             2019-09-11
_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                   7.0110(1)
_cell_length_b                   9.8156(1)
_cell_length_c                   17.0473(2)
_cell_measurement_reflns_used    5289
_cell_measurement_temperature    160.0(1)
_cell_measurement_theta_max      76.3540
_cell_measurement_theta_min      5.1840
_cell_volume                     1173.15(2)
_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  'ShelXL (Sheldrick, 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 0.993
_diffrn_measured_fraction_theta_max 0.990
_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   -119.00 -47.00   0.50    0.26    --  -47.95 -43.00  77.00  144
  2  \w    -91.00 -65.00   0.50    0.93    --  -86.25 -82.00-112.00   52
  3  \w    -74.00 -49.00   0.50    0.93    --  -86.25 112.00  91.00   50
  4  \w    -48.00 -23.00   0.50    0.93    --  -86.25  43.00-130.00   50
  5  \w    140.00 178.00   0.50    0.93    --  107.75  43.00-130.00   76
  6  \w    128.00 170.00   0.50    0.93    --  107.75 112.00  91.00   84
  7  \w    -16.00  28.00   0.50    0.26    --  -47.95  19.00   0.00   88
  8  \w   -118.00 -92.00   0.50    0.26    --  -47.95-125.00-150.00   52
  9  \w     89.00 115.00   0.50    0.26    --   47.95  77.00-120.00   52
 10  \w     41.00  71.00   0.50    0.93    --  107.75 -61.00  90.00   60
 11  \w     39.00  87.00   0.50    0.93    --  107.75 -77.00  90.00   96
 12  \w     98.00 171.00   0.50    0.93    --  107.75  15.00-150.00  146
 13  \w     42.00 104.00   0.50    0.93    --  107.75 -77.00  30.00  124
 14  \w     35.00  71.00   0.50    0.93    --  107.75 -61.00-150.00   72
 15  \w    127.00 175.00   0.50    0.93    --  107.75 125.00  60.00   96
 16  \w     40.00  69.00   0.50    0.93    --  107.75 -77.00 -90.00   58
 17  \w     38.00  67.00   0.50    0.93    --  107.75 -61.00 -30.00   58
 18  \w     43.00  69.00   0.50    0.93    --  107.75 -77.00   0.00   52
 19  \w     39.00  67.00   0.50    0.93    --  107.75 -61.00  30.00   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      -0.1049042000
_diffrn_orient_matrix_UB_12      0.1091829000
_diffrn_orient_matrix_UB_13      0.0484741000
_diffrn_orient_matrix_UB_21      0.0532309000
_diffrn_orient_matrix_UB_22      0.1085009000
_diffrn_orient_matrix_UB_23      -0.0615263000
_diffrn_orient_matrix_UB_31      -0.1856013000
_diffrn_orient_matrix_UB_32      -0.0306940000
_diffrn_orient_matrix_UB_33      -0.0450593000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6367
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.324
_diffrn_reflns_theta_min         5.200
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.734
_exptl_absorpt_correction_T_max  0.96849
_exptl_absorpt_correction_T_min  0.87927
_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    1.289
_exptl_crystal_description       Needle
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details
;
 Flack x determined using 843 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.083(34)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0678
_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^)+(0.1281P)^2^+1.1041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1990
_refine_ls_wR_factor_ref         0.2025
_reflns_Friedel_coverage         0.622
_reflns_Friedel_fraction_full    0.935
_reflns_Friedel_fraction_max     0.869
_reflns_number_gt                2275
_reflns_number_total             2351
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra07137d2.cif
_cod_data_source_block           kl1302
_cod_original_formula_sum        'C11 H14 Cl1 N1 O2'
_cod_database_code               7241676
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C44 H56 Cl4 N4 O8'
_chemical_oxdiff_usercomment     'from Kaspars'
_shelx_estimated_absorpt_t_max   0.947
_shelx_estimated_absorpt_t_min   0.639
_diffrn_oxdiff_digest_frames
;
01ad9fdcb0a3fa4ce6d1f3d2207c18e3ef000846fc7
;
_diffrn_oxdiff_digest_hkl
;
017fa11c97174a96961fb9093d4a0d5b27cd0b
;
_reflns_odcompleteness_completeness 99.92
_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,H) groups
2.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C5(H5), C8(H8), C12(H12), C2(H2), C6(H6), C9(H9), C3(H3), C11(H11),
 C10(H10)
;
_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 1.277
_oxdiff_exptl_absorpt_empirical_full_min 0.593