Modulating some photophysical properties of cocrystals
Marasinghe, Aloka A.; Averkiev, Boris B.; Aakeröy, Christer B.; CrystEngComm  (2026) –; doi:10.1039/D6CE00063K

data_7251821
_publ_section_title
;
 Modulating some photophysical properties of cocrystals
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2548
_journal_page_last               2559
_journal_paper_doi               10.1039/D6CE00063K
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C7 H7 N O2, C8 H9 N3 O3'
_chemical_formula_sum            'C15 H16 N4 O5'
_chemical_formula_weight         332.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-08
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2025-12-21 deposited with the CCDC.	2026-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.8814(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5882(2)
_cell_length_b                   5.17490(7)
_cell_length_c                   23.3666(4)
_cell_measurement_reflns_used    5165
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      79.5320
_cell_measurement_theta_min      3.7810
_cell_volume                     1521.34(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -121.00 -51.00   0.50   12.00    --  -49.69  -9.00 -39.00  140
  2  \w    -25.00  19.00   0.50   12.00    --  -49.69   9.00 134.00   88
  3  \w    -11.00  25.00   0.50   12.00    --   49.69  -9.00 -39.00   72
  4  \w     65.00 117.00   0.50   12.00    --   49.69   9.00 134.00  104
  5  \w   -146.00-121.00   0.50   50.00    --  -90.00  -9.00 -39.00   50
  6  \w    103.00 177.00   0.50   50.00    --  111.50   9.00 134.00  148
  7  \w    -15.00  43.00   0.50   12.00    --   49.69 -38.00-150.00  116
  8  \w    -16.00  22.00   0.50   12.00    --   49.69 -19.00 120.00   76
  9  \w    -67.00 -41.00   0.50   50.00    --  -90.00  61.00-120.00   52
 10  \w    -51.00 -26.00   0.50   50.00    --  -90.00  45.00 120.00   50
 11  \w    -76.00 -51.00   0.50   50.00    --  -90.00 125.00-180.00   50
 12  \w    102.00 165.00   0.50   50.00    --  111.50  45.00-150.00  126
 13  \w    137.00 177.00   0.50   50.00    --  111.50  30.00   0.00   80
 14  \w     86.00 111.00   0.50   50.00    --  111.50-125.00 -60.00   50
 15  \w    104.00 129.00   0.50   50.00    --  111.50  30.00   0.00   50
 16  \w     46.00  71.00   0.50   50.00    --  111.50 -61.00 -90.00   50
 17  \w    127.00 172.00   0.50   50.00    --  111.50  30.00 -30.00   90
 18  \w     78.00 103.00   0.50   50.00    --  111.50 -94.00-150.00   50
 19  \w     43.00  78.00   0.50   50.00    --  111.50-125.00 -60.00   70
 20  \w    105.00 176.00   0.50   50.00    --  111.50  45.00  60.00  142
 21  \w     78.00 104.00   0.50   50.00    --  111.50 -94.00-180.00   52
 22  \w     83.00 110.00   0.50   50.00    --  111.50-125.00-150.00   54
 23  \w     60.00  85.00   0.50   50.00    --  111.50 -94.00 -90.00   50
 24  \w     51.00  91.00   0.50   50.00    --  111.50 -94.00-120.00   80
 25  \w     45.00  71.00   0.50   50.00    --  111.50-125.00-150.00   52
 26  \w     44.00  70.00   0.50   50.00    --  111.50 -61.00-180.00   52
 27  \w     46.00  71.00   0.50   50.00    --  111.50 -61.00  30.00   50
 28  \w     53.00  95.00   0.50   50.00    --  111.50 -94.00 150.00   84
 29  \w     45.00  70.00   0.50   50.00    --  111.50 -61.00 150.00   50
 30  \w     47.00  91.00   0.50   50.00    --  111.50 -77.00  90.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0710108000
_diffrn_orient_matrix_UB_12      -0.0259153000
_diffrn_orient_matrix_UB_13      0.0521579000
_diffrn_orient_matrix_UB_21      0.0997044000
_diffrn_orient_matrix_UB_22      -0.0272216000
_diffrn_orient_matrix_UB_23      0.0395705000
_diffrn_orient_matrix_UB_31      0.0029803000
_diffrn_orient_matrix_UB_32      0.2952442000
_diffrn_orient_matrix_UB_33      0.0082093000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11401
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.786
_diffrn_reflns_theta_min         3.785
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       needle
_exptl_crystal_F_000             696
_exptl_crystal_recrystallization_method 'crystallized from ethylacetate'
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3225
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0352P)^2^+0.8380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1091
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2645
_reflns_number_total             3225
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6ce00063k2.cif
_cod_data_source_block           exp_776_auto
_cod_depositor_comments
'Adding full bibliography for 7251818--7251826.cif.'
_cod_database_code               7251821
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C15H15N4O5
_shelx_estimated_absorpt_t_max   0.991
_shelx_estimated_absorpt_t_min   0.772
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C12(H12), C13(H13), C15(H15)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_shelx_res_checksum              47069
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.316
_oxdiff_exptl_absorpt_empirical_full_min 0.499