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

data_7251820
_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         'C8 H9 N3 O3, C9 H11 N O2'
_chemical_formula_sum            'C17 H20 N4 O5'
_chemical_formula_weight         360.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-04
_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                 100.391(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.8829(8)
_cell_length_b                   6.1032(2)
_cell_length_c                   23.3288(12)
_cell_measurement_reflns_used    3176
_cell_measurement_temperature    295.0(4)
_cell_measurement_theta_max      73.0320
_cell_measurement_theta_min      3.5860
_cell_volume                     3484.7(2)
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.0(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.957
_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    -75.00 -50.00   0.50   50.00    --  -91.75  68.00 154.00   50
  2  \w   -157.00-130.00   0.50   50.00    --  -91.75 -68.00  21.00   54
  3  \w    -51.00 -26.00   0.50   50.00    --  -91.75  45.00 -60.00   50
  4  \w    -49.00 -22.00   0.50   50.00    --  -91.75  45.00   0.00   54
  5  \w    -67.00  17.00   0.50   12.00    --  -47.73  68.00 154.00  168
  6  \w    -25.00  27.00   0.50   12.00    --  -47.73  19.00 -60.00  104
  7  \w   -118.00 -29.00   0.50   12.00    --  -47.73 -68.00  21.00  178
  8  \w     93.00 118.00   0.50   12.00    --   47.73  68.00 154.00   50
  9  \w      7.00  49.00   0.50   12.00    --   47.73 -68.00  21.00   84
 10  \w     42.00  70.00   0.50   12.00    --   47.73  68.00 154.00   56
 11  \w     94.00 178.00   0.50   50.00    --  113.25  68.00 154.00  168
 12  \w     42.00  67.00   0.50   50.00    --  113.25 -68.00  21.00   50
 13  \w     94.00 127.00   0.50   50.00    --  113.25  77.00  90.00   66
 14  \w    137.00 178.00   0.50   50.00    --  113.25  77.00  90.00   82
 15  \w    107.00 140.00   0.50   50.00    --  113.25  45.00-120.00   66
 16  \w     52.00  79.00   0.50   50.00    --  113.25 -94.00-120.00   54
 17  \w     42.00  69.00   0.50   50.00    --  113.25 -61.00-120.00   54
 18  \w     42.00  67.00   0.50   50.00    --  113.25 -61.00  60.00   50
 19  \w     49.00 105.00   0.50   50.00    --  113.25 -77.00  60.00  112
 20  \w     43.00  70.00   0.50   50.00    --  113.25 -61.00 150.00   54
 21  \w     42.00  67.00   0.50   50.00    --  113.25 -61.00 -90.00   50
 22  \w    104.00 139.00   0.50   50.00    --  113.25  45.00-150.00   70
 23  \w    104.00 157.00   0.50   50.00    --  113.25  45.00 -90.00  106
 24  \w    153.00 178.00   0.50   50.00    --  113.25  45.00-150.00   50
 25  \w     44.00  86.00   0.50   50.00    --  113.25 -94.00  60.00   84
 26  \w     50.00  77.00   0.50   50.00    --  113.25 -77.00 120.00   54
 27  \w     46.00 111.00   0.50   50.00    --  113.25-125.00  30.00  130
 28  \w     49.00 111.00   0.50   50.00    --  113.25-125.00-150.00  124
 29  \w    147.00 176.00   0.50   50.00    --  113.25  45.00-120.00   58
;
_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      0.0038099000
_diffrn_orient_matrix_UB_12      0.0061890000
_diffrn_orient_matrix_UB_13      0.0666470000
_diffrn_orient_matrix_UB_21      -0.0402496000
_diffrn_orient_matrix_UB_22      0.1938423000
_diffrn_orient_matrix_UB_23      -0.0064452000
_diffrn_orient_matrix_UB_31      -0.0482502000
_diffrn_orient_matrix_UB_32      -0.1614168000
_diffrn_orient_matrix_UB_33      -0.0051392000
_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  0.0429
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11779
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.128
_diffrn_reflns_theta_min         3.612
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74853
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       plate
_exptl_crystal_F_000             1520
_exptl_crystal_recrystallization_method 'crystallized from dichloromethane'
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.019
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1122P)^2^+1.2324P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1849
_refine_ls_wR_factor_ref         0.2083
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2357
_reflns_number_total             3650
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6ce00063k2.cif
_cod_data_source_block           exp_795
_cod_depositor_comments
'Adding full bibliography for 7251818--7251826.cif.'
_cod_database_code               7251820
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C17H20N4O5
_shelx_estimated_absorpt_t_max   0.984
_shelx_estimated_absorpt_t_min   0.895
_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:
 C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C16(H16), C18(H18), C19(H19), C20(H20)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_shelx_res_checksum              3677
_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 1.558
_oxdiff_exptl_absorpt_empirical_full_min 0.564