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

data_7251819
_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, 2(C11 H15 N3 O3)'
_chemical_formula_sum            'C29 H37 N7 O8'
_chemical_formula_weight         611.65
_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             2023-10-18
_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                 90.875(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.1578(5)
_cell_length_b                   4.90086(14)
_cell_length_c                   32.5043(9)
_cell_measurement_reflns_used    5365
_cell_measurement_temperature    297(1)
_cell_measurement_theta_max      74.4010
_cell_measurement_theta_min      2.5800
_cell_volume                     3210.74(15)
_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      297(1)
_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 0.938
_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    -63.00  21.00   0.50   60.00    --  -50.71  61.00  -9.00  168
  2  \w   -119.00 -37.00   0.50   60.00    --  -50.71 -61.00-148.00  164
  3  \w     55.00  80.00   0.50   60.00    --   50.71  61.00  -9.00   50
  4  \w      2.00  27.00   0.50   60.00    --   50.71 -61.00-148.00   50
  5  \w   -159.00-131.00   0.50  250.00    --  -90.00 -61.00-148.00   56
  6  \w    -71.00 -19.00   0.50  250.00    --  -90.00  61.00  -9.00  104
  7  \w     38.00  70.00   0.50  250.00    --  106.85 -61.00-148.00   64
  8  \w    110.00 178.00   0.50  250.00    --  106.85  61.00  -9.00  136
  9  \w   -100.00 -75.00   0.50   60.00    --  -50.71-125.00 120.00   50
 10  \w   -118.00 -73.00   0.50   60.00    --  -50.71-125.00   0.00   90
 11  \w   -138.00 -91.00   0.50  250.00    --  -90.00   0.00  60.00   94
 12  \w   -160.00-131.00   0.50  250.00    --  -90.00 -57.00 -90.00   58
 13  \w    -58.00 -18.00   0.50  250.00    --  -90.00  77.00  60.00   80
 14  \w   -104.00 -78.00   0.50  250.00    --  -90.00  77.00  60.00   52
 15  \w     40.00  65.00   0.50  250.00    --  106.85 -57.00  90.00   50
 16  \w     35.00  62.00   0.50  250.00    --  106.85 -57.00 -90.00   54
 17  \w     35.00  62.00   0.50  250.00    --  106.85 -57.00  60.00   54
 18  \w     39.00  66.00   0.50  250.00    --  106.85 -57.00 150.00   54
 19  \w     66.00 113.00   0.50  250.00    --  106.85   0.00 -30.00   94
 20  \w     35.00  66.00   0.50  250.00    --  106.85 -57.00-120.00   62
 21  \w     35.00  60.00   0.50  250.00    --  106.85 -57.00-150.00   50
 22  \w     35.00  89.00   0.50  250.00    --  106.85 -77.00  30.00  108
 23  \w    149.00 174.00   0.50  250.00    --  106.85 125.00  30.00   50
 24  \w     97.00 141.00   0.50  250.00    --  106.85 125.00  30.00   88
 25  \w    124.00 163.00   0.50  250.00    --  106.85  57.00 -90.00   78
 26  \w     81.00 107.00   0.50  250.00    --  106.85   0.00-150.00   52
 27  \w     41.00  66.00   0.50  250.00    --  106.85 -57.00  30.00   50
 28  \w     52.00  77.00   0.50   60.00    --   50.58  77.00-180.00   50
 29  \w    -56.00 -46.00   0.50  250.00    --  -90.00  57.00  30.00   20
;
_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      0.0241416000
_diffrn_orient_matrix_UB_12      0.0419673000
_diffrn_orient_matrix_UB_13      -0.0443031000
_diffrn_orient_matrix_UB_21      0.0535374000
_diffrn_orient_matrix_UB_22      -0.2203136000
_diffrn_orient_matrix_UB_23      0.0069292000
_diffrn_orient_matrix_UB_31      -0.0489119000
_diffrn_orient_matrix_UB_32      -0.2202642000
_diffrn_orient_matrix_UB_33      -0.0153711000
_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  0.0376
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            24768
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.442
_diffrn_reflns_theta_min         2.562
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67838
_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    1.265
_exptl_crystal_description       needle
_exptl_crystal_F_000             1296
_exptl_crystal_recrystallization_method 'crystallized from methanol'
_exptl_crystal_size_max          0.101
_exptl_crystal_size_mid          0.022
_exptl_crystal_size_min          0.016
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0538
_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^)+(0.0861P)^2^+0.2462P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1726
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3585
_reflns_number_total             6488
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6ce00063k2.cif
_cod_data_source_block           exp_782a
_cod_depositor_comments
'Adding full bibliography for 7251818--7251826.cif.'
_cod_original_cell_volume        3210.75(15)
_cod_database_code               7251819
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C18H22N4O5
_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:
 C8(H8A,H8B), C10(H10A,H10B), C17(H17A,H17B), C19(H19A,H19B), C20(H20A,H20B),
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C6(H6), C12(H12), C13(H13), C26(H26), C27(H27),
 C29(H29)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C16(H16A,H16B,H16C)
;
_shelx_res_checksum              28686
_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 1.716
_oxdiff_exptl_absorpt_empirical_full_min 0.724