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_1575502
_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         'C15 H9 O2, C6 H3 N3 O6, C5 H6 N O'
_chemical_formula_sum            'C26 H18 N4 O9'
_chemical_formula_weight         530.44
_chemical_name_systematic
'(3-hydroxypyridinium).(9- anthracenecarboxylate).(trinitrobenzene)'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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     'dual - dual-space method e.g. SHELXD'
_atom_sites_solution_secondary   'dual - dual-space method e.g. SHELXD'
_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             2025-02-19T17:20:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2025-02-24 deposited with the CCDC.	2025-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.451(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7859(15)
_cell_length_b                   7.2453(8)
_cell_length_c                   25.434(3)
_cell_measurement_reflns_used    6051
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.9
_cell_measurement_theta_min      3.11
_cell_measurement_wavelength     0.71073
_cell_volume                     2330.6(5)
_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, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_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  0.089
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            46919
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         2.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orangey-yellow
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.091
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.0057(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+3.7678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1747
_reflns_Friedel_coverage         0
_reflns_number_gt                3624
_reflns_number_total             5092
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00338e2.cif
_cod_data_source_block           Form_IV
_cod_depositor_comments
'Adding full bibliography for 1575499--1575502.cif.'
_cod_original_cell_volume        2330.5(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1575502
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.989
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              12491