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_7241675
_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, C H4 O, Cl'
_chemical_formula_sum            'C24 H21 Cl N2 O'
_chemical_formula_weight         388.88
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_audit_update_record
;
2020-03-07 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.702(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.2977(7)
_cell_length_b                   18.1902(10)
_cell_length_c                   23.3996(17)
_cell_measurement_reflns_used    5139
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      75.0
_cell_measurement_theta_min      0.9
_cell_volume                     3888.7(5)
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'DETMAX (Mishnev & Belyakov, 1988)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0048
_diffrn_reflns_av_sigmaI/netI    0.0824
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8211
_diffrn_reflns_theta_full        77.84
_diffrn_reflns_theta_max         77.84
_diffrn_reflns_theta_min         4.55
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.864
_exptl_absorpt_correction_T_max  0.9816
_exptl_absorpt_correction_T_min  0.7184
_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    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         8200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.0897
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1513P)^2^+1.5043P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2275
_refine_ls_wR_factor_ref         0.2553
_reflns_number_gt                5584
_reflns_number_total             8200
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ra07137d2.cif
_cod_data_source_block           kl1223
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C24 H21 Cl1 N2 O1'
_cod_database_code               7241675