Experimental and theoretical investigations of the optical and photoluminescence behaviour of a tetramorphic ternary molecular salt cocrystal – a quantum crystallography perspective
Salajee, Atiyyah; Krawczuk, Anna; Erasmus, Rudolph; Lemmerer, Andreas; CrystEngComm 27 (2025) 5971–5982; doi:10.1039/D5CE00338E

data_1575500
_publ_section_title
;
 Experimental and theoretical investigations of the optical and
 photoluminescence behaviour of a tetramorphic ternary molecular salt
 cocrystal -- a quantum crystallography perspective
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              5971
_journal_page_last               5982
_journal_paper_doi               10.1039/D5CE00338E
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         '2(C15 H9 O2), C6 H3 N3 O6, 2(C5 H6 N O)'
_chemical_formula_sum            'C46 H33 N5 O12'
_chemical_formula_weight         847.77
_chemical_name_systematic
'(3-hydroxypyridinium).(9- anthracenecarboxylate).(trinitrobenzene)'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2025-06-02T10:18:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2025-06-04 deposited with the CCDC.	2025-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                98.069(3)
_cell_angle_beta                 92.813(3)
_cell_angle_gamma                108.239(3)
_cell_formula_units_Z            1
_cell_length_a                   10.0194(6)
_cell_length_b                   10.1890(7)
_cell_length_c                   10.6551(7)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.49
_cell_measurement_wavelength     0.71073
_cell_volume                     1017.86(12)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker 2016)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Bruker D8 Venture Microfocus with Photon III CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19861
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         1.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.959
_exptl_crystal_size_mid          0.578
_exptl_crystal_size_min          0.446
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4923
_refine_ls_number_restraints     198
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0779P)^2^+0.2410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1396
_reflns_Friedel_coverage         0
_reflns_number_gt                4077
_reflns_number_total             4923
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00338e2.cif
_cod_data_source_block           Form_II
_cod_depositor_comments
'Adding full bibliography for 1575499--1575502.cif.'
_cod_database_code               1575500
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              63055