Design and synthesis of ternary multi-component crystals by sublimation.
Scheepers, Matthew C.; Haynes, Delia A.; Chemical communications (Cambridge, England)  (2025) –; doi:10.1039/d5cc04584c

data_7135127
_publ_section_title
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 Design and synthesis of ternary multi-component crystals by sublimation.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d5cc04584c
_journal_year                    2025
_chemical_formula_moiety         'C7 H4 N2 O6, C7 H7 N O2, C6 H6 N2 O'
_chemical_formula_sum            'C20 H17 N5 O9'
_chemical_formula_weight         471.39
_chemical_name_systematic
'3,5-dinitrobenzoic acid, 3-aminobenzoic acid, isonicotinamide'
_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   mixed
_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             2025-05-21T10:37:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
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2025-08-08 deposited with the CCDC.	2025-10-10 downloaded from the CCDC.
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_cell_angle_alpha                93.805(2)
_cell_angle_beta                 91.218(2)
_cell_angle_gamma                94.787(2)
_cell_formula_units_Z            2
_cell_length_a                   7.2524(5)
_cell_length_b                   8.8044(5)
_cell_length_c                   16.4118(10)
_cell_measurement_reflns_used    2779
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.7
_cell_measurement_theta_min      2.49
_cell_measurement_wavelength     0.71073
_cell_volume                     1041.61(11)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1171
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            59241
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.327
_diffrn_reflns_theta_min         1.244
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(in
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.077
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1863
_refine_ls_R_factor_gt           0.092
_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^)+(0.1967P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2541
_refine_ls_wR_factor_ref         0.3303
_reflns_Friedel_coverage         0
_reflns_number_gt                2276
_reflns_number_total             5189
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc04584c2.cif
_cod_data_source_block           dnba+3aba+isonic
_cod_database_code               7135127
_shelx_estimated_absorpt_t_min   0.988
_shelx_estimated_absorpt_t_max   0.991
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              63147
_shelx_hkl_checksum              41205