Aggregation induced emission by pyridinium–pyridinium interactions
Leduskrasts, Kaspars; Suna, Edgars; RSC Advances 9 (2019) 460–; doi:10.1039/C8RA08771G

data_7232161
_publ_section_title
;
 Aggregation induced emission by pyridinium--pyridinium interactions
;
_journal_issue                   1
_journal_name_full               'RSC Advances'
_journal_page_first              460
_journal_paper_doi               10.1039/C8RA08771G
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         '2(C24 H19 N2), 2(C7 H7 O3 S), H2 O'
_chemical_formula_sum            'C62 H54 N4 O7 S2'
_chemical_formula_weight         1031.21
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-10-17 deposited with the CCDC.
2019-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.7706(15)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   16.19500(59)
_cell_length_b                   9.75520(29)
_cell_length_c                   16.75330(80)
_cell_measurement_reflns_used    7550
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.878
_cell_measurement_theta_min      0.998
_cell_volume                     2591.12(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1123
_diffrn_reflns_av_sigmaI/netI    0.1710
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11181
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         6155
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1966
_refine_ls_R_factor_gt           0.0734
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0605P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1700
_reflns_number_gt                2745
_reflns_number_total             6155
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ra08771g2.cif
_cod_data_source_block           Substance_2b
_cod_original_cell_volume        2591.122(176)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C62 H54 N4 O7 S2 '
_cod_database_code               7232161