Room temperature phosphorescence and photochromism in a series of pyridine-based hybrid compounds
Liu, Tong; Jing, Xue-Mei; Chen, Jia-Li; Ding, Xue-Yao; Han, Song-De; Xue, Zhen-Zhen; Huang, Hong-Hua; Pan, Jie; CrystEngComm 28 (2026) 748–761; doi:10.1039/D5CE01077B

data_7251509
_publ_section_title
;
 Room temperature phosphorescence and photochromism in a series of
 pyridine-based hybrid compounds
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              748
_journal_page_last               761
_journal_paper_doi               10.1039/D5CE01077B
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C18 H19 Cd N7 O7'
_chemical_formula_sum            'C18 H19 Cd N7 O7'
_chemical_formula_weight         557.806
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_Int_Tables_number      61
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-05
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_audit_update_record
;
2025-07-23 deposited with the CCDC.	2025-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.3394(2)
_cell_length_b                   15.8855(2)
_cell_length_c                   27.2314(4)
_cell_measurement_reflns_used    7386
_cell_measurement_temperature    300.55(10)
_cell_measurement_theta_max      71.2160
_cell_measurement_theta_min      3.2390
_cell_volume                     4472.66(12)
_computing_cell_refinement       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.55(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9835
_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    -94.00 -51.00   0.50    0.05    --    0.00 178.00-120.00   86
  2  \w    -98.00 -40.00   0.50    0.05    --    0.00 178.00  90.00  116
  3  \w     77.00 153.00   0.50    0.09    --  111.20  70.00  27.00  152
  4  \w     84.00 151.00   0.50    0.09    --  111.20 118.00 -90.00  134
  5  \w     26.00  52.00   0.50    0.09    --  111.20 -50.00-180.00   52
  6  \w     28.00  76.00   0.50    0.09    --  111.20 -63.00-180.00   96
  7  \w     41.00  93.00   0.50    0.09    --  111.20 -77.00-180.00  104
  8  \w     26.00  63.00   0.50    0.09    --  111.20 -63.00-150.00   74
  9  \w     30.00  56.00   0.50    0.09    --  111.20 -50.00-120.00   52
 10  \w     26.00  51.00   0.50    0.09    --  111.20 -50.00  30.00   50
 11  \w     27.00  53.00   0.50    0.09    --  111.20 -51.00  53.00   52
 12  \w     77.00 102.00   0.50    0.09    --  111.20-111.00 -30.00   50
 13  \w     25.00  72.00   0.50    0.09    --  111.20-111.00 -30.00   94
 14  \w     58.00 109.00   0.50    0.09    --   55.60-118.00-176.00  102
 15  \w     16.00  41.00   0.50    0.05    --    0.00-118.00-176.00   50
 16  \w    -22.00   3.00   0.50    0.09    --  -55.60  15.00 -30.00   50
 17  \w    -49.00 -19.00   0.50    0.09    -- -102.00  50.00 -90.00   60
 18  \w    -53.00 -26.00   0.50    0.09    -- -102.00  51.00-160.00   54
 19  \w    -47.00  23.00   0.50    0.09    --  -55.60  51.00-160.00  140
 20  \w   -120.00 -51.00   0.50    0.09    --  -55.60 -70.00-103.00  138
 21  \w   -151.00-126.00   0.50    0.09    -- -102.00-118.00-176.00   50
 22  \w    -47.00 -11.00   0.50    0.09    --  -55.60 -70.00-103.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1026440000
_diffrn_orient_matrix_UB_12      0.0358544000
_diffrn_orient_matrix_UB_13      -0.0352617000
_diffrn_orient_matrix_UB_21      -0.1061980000
_diffrn_orient_matrix_UB_22      -0.0488575000
_diffrn_orient_matrix_UB_23      0.0276443000
_diffrn_orient_matrix_UB_31      -0.0198672000
_diffrn_orient_matrix_UB_32      0.0757205000
_diffrn_orient_matrix_UB_33      0.0345161000
_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  0.0297
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.9993
_diffrn_reflns_Laue_measured_fraction_max 0.9835
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13115
_diffrn_reflns_point_group_measured_fraction_full 0.9993
_diffrn_reflns_point_group_measured_fraction_max 0.9835
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         71.57
_diffrn_reflns_theta_min         3.25
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.311
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_description       block
_exptl_crystal_F_000             2250.641
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.002
_refine_diff_density_max         0.5780
_refine_diff_density_min         -0.5472
_refine_diff_density_rms         0.0854
_refine_ls_d_res_high            0.8126
_refine_ls_d_res_low             13.6157
_refine_ls_extinction_coef       0.00010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0385
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    34
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0385
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+2.9106P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1025
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                3679
_reflns_number_total             4293
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5ce01077b2.cif
_cod_data_source_block           JXM-9_auto
_cod_database_code               7251509
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C3(H3), C1(H1), C15(H15), C14(H14), C13(H13), C11(H11),
 C6(H6), C7(H7), C8(H8), C10(H10), C16(H16)
2.b Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c), C17(H17a,H17b,H17c)
;
_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 2.433
_oxdiff_exptl_absorpt_empirical_full_min 0.655