#------------------------------------------------------------------------------
#$Date: 2026-02-12 23:15:19 +0100 (Thu 12 de Feb de 2026) $
#$Revision: 304276 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/15/7251507.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7251507
loop_
_publ_author_name
'Liu, Tong'
'Jing, Xue-Mei'
'Chen, Jia-Li'
'Ding, Xue-Yao'
'Han, Song-De'
'Xue, Zhen-Zhen'
'Huang, Hong-Hua'
'Pan, Jie'
_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         '0.5(C60 H48 Cd6 Cl12 N16)'
_chemical_formula_sum            'C30 H24 Cd3 Cl6 N8'
_chemical_formula_weight         1046.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-07-23 deposited with the CCDC.	2025-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.526(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2010(6)
_cell_length_b                   9.3121(5)
_cell_length_c                   18.5118(11)
_cell_measurement_reflns_used    2460
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5280
_cell_measurement_theta_min      2.7900
_cell_volume                     1739.05(17)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     70.00  97.00   1.00    1.00    --   30.00  54.00-150.00   27
  2  ω    -67.00 115.00   1.00    1.00    --   30.00  54.00  30.00  182
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0197855000
_diffrn_orient_matrix_UB_12      0.0718051000
_diffrn_orient_matrix_UB_13      -0.0084311000
_diffrn_orient_matrix_UB_21      0.0238920000
_diffrn_orient_matrix_UB_22      -0.0056102000
_diffrn_orient_matrix_UB_23      -0.0339970000
_diffrn_orient_matrix_UB_31      -0.0630556000
_diffrn_orient_matrix_UB_32      -0.0247166000
_diffrn_orient_matrix_UB_33      -0.0166294000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8682
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.503
_diffrn_reflns_theta_min         2.774
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.314
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_description       block
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.764
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       0.0011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         5559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0412
_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/[σ²(Fo²)+(0.0351P)²+0.5174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.1055
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3851
_reflns_number_total             5559
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce01077b2.cif
_cod_data_source_block           d18
_cod_database_code               7251507
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15)
;
_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 1.453
_oxdiff_exptl_absorpt_empirical_full_min 0.808
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.33705(3) 0.10307(3) 0.45294(2) 0.02980(10) Uani 1 1 d . . . . .
Cd2 Cd 1.0000 0.0000 0.5000 0.03217(12) Uani 1 2 d S T P . .
Cl1 Cl 0.14674(9) 0.23450(11) 0.50446(6) 0.0361(2) Uani 1 1 d . . . . .
Cl2 Cl 0.46145(9) 0.04778(11) 0.58366(5) 0.0335(2) Uani 1 1 d . . . . .
Cl3 Cl 1.17685(10) -0.12143(12) 0.42955(6) 0.0383(2) Uani 1 1 d . . . . .
N1 N 0.7136(3) 0.4224(4) 0.34127(18) 0.0321(7) Uani 1 1 d . . . . .
N2 N 0.4257(3) 0.3291(4) 0.42762(18) 0.0310(7) Uani 1 1 d . . . . .
N3 N 0.8782(3) 0.0848(4) 0.39420(19) 0.0327(7) Uani 1 1 d . . . . .
N4 N 0.7463(4) 0.6336(4) 0.17771(18) 0.0369(8) Uani 1 1 d . . . . .
C1 C 0.5358(4) 0.3227(4) 0.3970(2) 0.0310(8) Uani 1 1 d . . . . .
H1 H 0.5745 0.2332 0.3931 0.037 Uiso 1 1 calc R . . . .
C2 C 0.5964(4) 0.4412(4) 0.37046(19) 0.0261(7) Uani 1 1 d . . . . .
C3 C 0.5386(4) 0.5735(4) 0.3775(2) 0.0312(8) Uani 1 1 d . . . . .
H3 H 0.5763 0.6563 0.3615 0.037 Uiso 1 1 calc R . . . .
C4 C 0.4256(4) 0.5809(5) 0.4083(2) 0.0351(9) Uani 1 1 d . . . . .
H4 H 0.3857 0.6695 0.4130 0.042 Uiso 1 1 calc R . . . .
C5 C 0.3693(4) 0.4583(5) 0.4329(2) 0.0337(9) Uani 1 1 d . . . . .
H5 H 0.2916 0.4656 0.4532 0.040 Uiso 1 1 calc R . . . .
C6 C 0.8404(5) 0.0046(5) 0.3367(3) 0.0429(11) Uani 1 1 d . . . . .
H6 H 0.8670 -0.0910 0.3378 0.052 Uiso 1 1 calc R . . . .
C7 C 0.7635(5) 0.0555(6) 0.2753(3) 0.0502(12) Uani 1 1 d . . . . .
H7 H 0.7395 -0.0040 0.2352 0.060 Uiso 1 1 calc R . . . .
C8 C 0.7223(5) 0.1965(5) 0.2739(2) 0.0425(11) Uani 1 1 d . . . . .
H8 H 0.6704 0.2345 0.2328 0.051 Uiso 1 1 calc R . . . .
C9 C 0.7601(4) 0.2795(4) 0.3349(2) 0.0296(8) Uani 1 1 d . . . . .
C10 C 0.8391(4) 0.2203(4) 0.3934(2) 0.0306(8) Uani 1 1 d . . . . .
H10 H 0.8663 0.2773 0.4341 0.037 Uiso 1 1 calc R . . . .
C11 C 0.6978(4) 0.5501(5) 0.2257(2) 0.0341(9) Uani 1 1 d . . . . .
H11 H 0.6163 0.5058 0.2116 0.041 Uiso 1 1 calc R . . . .
C12 C 0.7627(4) 0.5260(4) 0.2955(2) 0.0291(8) Uani 1 1 d . . . . .
C13 C 0.8809(4) 0.5935(5) 0.3171(2) 0.0367(9) Uani 1 1 d . . . . .
H13 H 0.9268 0.5799 0.3639 0.044 Uiso 1 1 calc R . . . .
C14 C 0.9308(4) 0.6825(5) 0.2679(2) 0.0429(11) Uani 1 1 d . . . . .
H14 H 1.0106 0.7307 0.2813 0.052 Uiso 1 1 calc R . . . .
C15 C 0.8616(4) 0.6990(5) 0.1994(2) 0.0397(10) Uani 1 1 d . . . . .
H15 H 0.8963 0.7582 0.1666 0.048 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cd1 Cl2 92.27(3) . . ?
Cl1 Cd1 Cl2 172.82(3) . 3_656 ?
Cl1 Cd1 Cl3 87.44(3) . 1_455 ?
Cl2 Cd1 Cl2 81.04(3) . 3_656 ?
Cl2 Cd1 Cl3 101.49(4) . 1_455 ?
Cl3 Cd1 Cl2 91.31(3) 1_455 3_656 ?
N2 Cd1 Cl1 88.97(8) . . ?
N2 Cd1 Cl2 102.21(8) . . ?
N2 Cd1 Cl2 94.98(8) . 3_656 ?
N2 Cd1 Cl3 156.15(8) . 1_455 ?
N2 Cd1 N4 77.79(12) . 2_645 ?
N4 Cd1 Cl1 97.97(9) 2_645 . ?
N4 Cd1 Cl2 169.75(9) 2_645 . ?
N4 Cd1 Cl2 88.74(9) 2_645 3_656 ?
N4 Cd1 Cl3 79.37(9) 2_645 1_455 ?
Cl1 Cd2 Cl1 180.00(3) 3_656 1_655 ?
Cl3 Cd2 Cl1 86.78(3) . 1_655 ?
Cl3 Cd2 Cl1 86.78(3) 3_756 3_656 ?
Cl3 Cd2 Cl1 93.22(3) 3_756 1_655 ?
Cl3 Cd2 Cl1 93.22(3) . 3_656 ?
Cl3 Cd2 Cl3 180.0 3_756 . ?
N3 Cd2 Cl1 91.43(9) 3_756 1_655 ?
N3 Cd2 Cl1 88.57(9) . 1_655 ?
N3 Cd2 Cl1 91.43(9) . 3_656 ?
N3 Cd2 Cl1 88.57(9) 3_756 3_656 ?
N3 Cd2 Cl3 92.81(9) . . ?
N3 Cd2 Cl3 87.19(9) 3_756 . ?
N3 Cd2 Cl3 92.81(9) 3_756 3_756 ?
N3 Cd2 Cl3 87.19(9) . 3_756 ?
N3 Cd2 N3 180.0 3_756 . ?
Cd1 Cl1 Cd2 92.86(3) . 1_455 ?
Cd1 Cl2 Cd1 98.96(3) . 3_656 ?
Cd2 Cl3 Cd1 91.81(3) . 1_655 ?
C2 N1 C9 117.7(3) . . ?
C2 N1 C12 122.9(3) . . ?
C12 N1 C9 115.7(3) . . ?
C1 N2 Cd1 114.6(3) . . ?
C1 N2 C5 117.9(4) . . ?
C5 N2 Cd1 127.0(3) . . ?
C6 N3 Cd2 123.6(3) . . ?
C6 N3 C10 118.9(4) . . ?
C10 N3 Cd2 117.5(3) . . ?
C11 N4 Cd1 118.8(3) . 2_655 ?
C11 N4 C15 117.6(4) . . ?
C15 N4 Cd1 120.7(3) . 2_655 ?
N2 C1 H1 117.9 . . ?
N2 C1 C2 124.2(4) . . ?
C2 C1 H1 117.9 . . ?
C1 C2 N1 119.3(4) . . ?
C3 C2 N1 123.5(4) . . ?
C3 C2 C1 117.1(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(4) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 120.9(4) . . ?
C5 C4 H4 119.5 . . ?
N2 C5 C4 120.8(4) . . ?
N2 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
N3 C6 H6 118.6 . . ?
N3 C6 C7 122.8(4) . . ?
C7 C6 H6 118.6 . . ?
C6 C7 H7 120.6 . . ?
C6 C7 C8 118.8(5) . . ?
C8 C7 H7 120.6 . . ?
C7 C8 H8 120.9 . . ?
C9 C8 C7 118.2(4) . . ?
C9 C8 H8 120.9 . . ?
C8 C9 N1 122.5(4) . . ?
C10 C9 N1 118.4(4) . . ?
C10 C9 C8 119.0(4) . . ?
N3 C10 C9 122.3(4) . . ?
N3 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
N4 C11 H11 118.4 . . ?
N4 C11 C12 123.1(4) . . ?
C12 C11 H11 118.4 . . ?
C11 C12 N1 120.3(4) . . ?
C13 C12 N1 120.7(4) . . ?
C13 C12 C11 118.7(4) . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.5(4) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.2(4) . . ?
C15 C14 H14 120.4 . . ?
N4 C15 C14 122.8(4) . . ?
N4 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cl1 2.5934(10) . ?
Cd1 Cl2 2.6590(10) 3_656 ?
Cd1 Cl2 2.6116(10) . ?
Cd1 Cl3 2.6493(11) 1_455 ?
Cd1 N2 2.365(3) . ?
Cd1 N4 2.458(3) 2_645 ?
Cd2 Cl1 2.6419(10) 1_655 ?
Cd2 Cl1 2.6419(10) 3_656 ?
Cd2 Cl3 2.6328(10) 3_756 ?
Cd2 Cl3 2.6328(10) . ?
Cd2 N3 2.298(3) . ?
Cd2 N3 2.298(3) 3_756 ?
Cl1 Cd2 2.6419(10) 1_455 ?
Cl2 Cd1 2.6590(10) 3_656 ?
Cl3 Cd1 2.6493(11) 1_655 ?
N1 C2 1.393(5) . ?
N1 C9 1.424(5) . ?
N1 C12 1.423(5) . ?
N2 C1 1.332(5) . ?
N2 C5 1.344(5) . ?
N3 C6 1.310(6) . ?
N3 C10 1.323(5) . ?
N4 Cd1 2.458(3) 2_655 ?
N4 C11 1.331(5) . ?
N4 C15 1.332(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.390(5) . ?
C2 C3 1.380(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.361(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.367(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.378(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.376(6) . ?
C9 C10 1.366(5) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.379(5) . ?
C12 C13 1.366(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.383(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.365(6) . ?
C15 H15 0.9300 . ?
