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#$Date: 2026-02-12 23:15:19 +0100 (Thu 12 de Feb de 2026) $
#$Revision: 304276 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/15/7251506.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_7251506
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         'C19 H21 Cd2 Cl4 N5 O'
_chemical_formula_sum            'C19 H21 Cd2 Cl4 N5 O'
_chemical_formula_weight         702.01
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-07-23 deposited with the CCDC.	2025-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.691(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.665(2)
_cell_length_b                   10.8323(15)
_cell_length_c                   15.619(2)
_cell_measurement_reflns_used    1420
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.4820
_cell_measurement_theta_min      2.9010
_cell_volume                     2388.7(6)
_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_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1063
_diffrn_reflns_av_unetI/netI     0.1474
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7844
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.200
_diffrn_reflns_theta_max         25.200
_diffrn_reflns_theta_min         2.529
_exptl_absorpt_coefficient_mu    2.250
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65071
_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            pale-yellow
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.275
_refine_diff_density_min         -1.808
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4292
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0667
_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/[σ²(Fo²)+(0.0459P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1776
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2538
_reflns_number_total             4292
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce01077b2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7251506
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.79656(5) 0.39160(7) 0.51079(5) 0.0319(3) Uani 1 1 d . . . . .
Cd2 Cd 0.51904(6) 0.13119(7) 0.90312(5) 0.0382(3) Uani 1 1 d . . . . .
Cl1 Cl 0.8950(2) 0.2323(2) 0.45141(18) 0.0391(7) Uani 1 1 d . . . . .
Cl2 Cl 0.91040(19) 0.4295(3) 0.66460(17) 0.0403(6) Uani 1 1 d . . . . .
Cl3 Cl 0.6313(2) 0.2883(3) 0.8755(2) 0.0566(8) Uani 1 1 d . . . . .
Cl4 Cl 0.6171(2) 0.0618(2) 1.05788(17) 0.0403(7) Uani 1 1 d . . . . .
C1 C 0.7374(8) 0.1265(9) 0.5796(7) 0.038(3) Uani 1 1 d . . . . .
H1 H 0.8013 0.1104 0.5867 0.046 Uiso 1 1 calc R U . . .
C2 C 0.6820(8) 0.0375(10) 0.6037(7) 0.040(3) Uani 1 1 d . . . . .
H2 H 0.7081 -0.0372 0.6278 0.048 Uiso 1 1 calc R U . . .
C3 C 0.5892(8) 0.0608(9) 0.5918(7) 0.037(3) Uani 1 1 d . U . . .
H3 H 0.5510 0.0014 0.6078 0.044 Uiso 1 1 calc R U . . .
C4 C 0.5491(8) 0.1747(9) 0.5553(7) 0.035(2) Uani 1 1 d . . . . .
C5 C 0.6110(7) 0.2569(9) 0.5345(6) 0.028(2) Uani 1 1 d . . . . .
H5 H 0.5878 0.3329 0.5105 0.034 Uiso 1 1 calc R U . . .
C6 C 0.4589(8) 0.1634(9) 0.6981(7) 0.033(2) Uani 1 1 d . . . . .
H6 H 0.5216 0.1896 0.7146 0.039 Uiso 1 1 calc R U . . .
C7 C 0.4081(7) 0.1634(9) 0.6077(7) 0.032(2) Uani 1 1 d . U . . .
C8 C 0.3139(8) 0.1315(9) 0.5846(7) 0.038(3) Uani 1 1 d . . . . .
H8 H 0.2783 0.1345 0.5255 0.045 Uiso 1 1 calc R U . . .
C9 C 0.2724(9) 0.0948(10) 0.6503(8) 0.045(3) Uani 1 1 d . U . . .
H9 H 0.2089 0.0724 0.6368 0.054 Uiso 1 1 calc R U . . .
C10 C 0.3294(8) 0.0929(9) 0.7368(7) 0.039(3) Uani 1 1 d . . . . .
H10 H 0.3028 0.0659 0.7812 0.046 Uiso 1 1 calc R U . . .
C11 C 0.3518(8) 0.3800(8) 0.4984(7) 0.035(3) Uani 1 1 d . . . . .
H11 H 0.3468 0.3827 0.5565 0.042 Uiso 1 1 calc R U . . .
C12 C 0.4077(8) 0.2903(9) 0.4775(7) 0.034(2) Uani 1 1 d . U . . .
C13 C 0.4147(8) 0.2857(10) 0.3915(7) 0.041(3) Uani 1 1 d . . . . .
H13 H 0.4508 0.2254 0.3736 0.049 Uiso 1 1 calc R U . . .
C14 C 0.3662(9) 0.3736(10) 0.3326(7) 0.046(3) Uani 1 1 d . . . . .
H14 H 0.3715 0.3752 0.2746 0.056 Uiso 1 1 calc R U . . .
C15 C 0.3106(8) 0.4580(10) 0.3591(7) 0.046(3) Uani 1 1 d . . . . .
H15 H 0.2760 0.5139 0.3177 0.056 Uiso 1 1 calc R U . . .
C16 C 0.5305(9) 0.3630(11) 0.1537(8) 0.057(3) Uani 1 1 d . . . . .
H16A H 0.5672 0.3720 0.1116 0.086 Uiso 1 1 calc R U . . .
H16B H 0.4714 0.4059 0.1323 0.086 Uiso 1 1 calc R U . . .
H16C H 0.5185 0.2771 0.1609 0.086 Uiso 1 1 calc R U . . .
C17 C 0.5779(10) 0.5491(10) 0.2495(8) 0.058(4) Uani 1 1 d . U . . .
H17A H 0.5764 0.5681 0.3091 0.087 Uiso 1 1 calc R U . . .
H17B H 0.5215 0.5800 0.2084 0.087 Uiso 1 1 calc R U . . .
H17C H 0.6324 0.5869 0.2377 0.087 Uiso 1 1 calc R U . . .
C18 C 0.6344(7) 0.3528(8) 0.3077(7) 0.032(2) Uani 1 1 d . . . . .
C19 C 0.6452(9) 0.2154(10) 0.2985(8) 0.055(3) Uani 1 1 d . . . . .
H19A H 0.6921 0.1847 0.3495 0.083 Uiso 1 1 calc R U . . .
H19B H 0.6647 0.1985 0.2458 0.083 Uiso 1 1 calc R U . . .
H19C H 0.5857 0.1756 0.2944 0.083 Uiso 1 1 calc R U . . .
N1 N 0.7023(6) 0.2333(7) 0.5468(6) 0.036(2) Uani 1 1 d . . . . .
N2 N 0.4185(7) 0.1267(7) 0.7600(5) 0.034(2) Uani 1 1 d . U . . .
N3 N 0.3043(6) 0.4629(6) 0.4420(5) 0.0276(19) Uani 1 1 d . U . . .
N4 N 0.4538(6) 0.2018(7) 0.5427(5) 0.032(2) Uani 1 1 d . U . . .
N5 N 0.5829(7) 0.4150(8) 0.2393(6) 0.044(2) Uani 1 1 d . U . . .
O1 O 0.6739(6) 0.4063(6) 0.3787(5) 0.0418(19) Uani 1 1 d . . . . .
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'
O O 0.0106 0.0060 '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
O1 Cd1 N1 84.3(3) . . ?
O1 Cd1 N3 80.6(3) . 3_666 ?
N1 Cd1 N3 87.4(3) . 3_666 ?
O1 Cd1 Cl2 164.55(18) . . ?
N1 Cd1 Cl2 99.7(2) . . ?
N3 Cd1 Cl2 84.6(2) 3_666 . ?
O1 Cd1 Cl1 95.72(18) . . ?
N1 Cd1 Cl1 91.2(2) . . ?
N3 Cd1 Cl1 176.2(2) 3_666 . ?
Cl2 Cd1 Cl1 99.11(9) . . ?
O1 Cd1 Cl4 86.1(2) . 2_656 ?
N1 Cd1 Cl4 170.0(2) . 2_656 ?
N3 Cd1 Cl4 94.00(19) 3_666 2_656 ?
Cl2 Cd1 Cl4 90.37(9) . 2_656 ?
Cl1 Cd1 Cl4 86.79(9) . 2_656 ?
N2 Cd2 Cl3 97.2(2) . . ?
N2 Cd2 Cl4 161.5(2) . . ?
Cl3 Cd2 Cl4 97.78(11) . . ?
N2 Cd2 Cl1 88.8(2) . 4_566 ?
Cl3 Cd2 Cl1 102.03(10) . 4_566 ?
Cl4 Cd2 Cl1 98.65(9) . 4_566 ?
N2 Cd2 Cl2 79.6(2) . 2_646 ?
Cl3 Cd2 Cl2 98.12(10) . 2_646 ?
Cl4 Cd2 Cl2 87.50(8) . 2_646 ?
Cl1 Cd2 Cl2 157.87(9) 4_566 2_646 ?
Cd1 Cl1 Cd2 103.10(9) . 4_665 ?
Cd1 Cl2 Cd2 89.10(8) . 2_656 ?
Cd2 Cl4 Cd1 91.73(8) . 2_646 ?
N1 C1 C2 121.7(10) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C3 C2 C1 118.7(9) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 120.8(10) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 N4 122.4(9) . . ?
C5 C4 C3 115.5(10) . . ?
N4 C4 C3 122.2(9) . . ?
N1 C5 C4 123.2(9) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
N2 C6 C7 120.8(10) . . ?
N2 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 119.0(9) . . ?
C8 C7 N4 121.4(9) . . ?
C6 C7 N4 119.5(9) . . ?
C7 C8 C9 119.3(10) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 117.3(11) . . ?
C10 C9 H9 121.4 . . ?
C8 C9 H9 121.4 . . ?
N2 C10 C9 124.1(10) . . ?
N2 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
N3 C11 C12 124.5(9) . . ?
N3 C11 H11 117.8 . . ?
C12 C11 H11 117.8 . . ?
C11 C12 C13 117.9(9) . . ?
C11 C12 N4 120.3(9) . . ?
C13 C12 N4 121.7(9) . . ?
C12 C13 C14 117.7(10) . . ?
C12 C13 H13 121.2 . . ?
C14 C13 H13 121.2 . . ?
C15 C14 C13 120.2(10) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
N3 C15 C14 122.0(10) . . ?
N3 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
N5 C16 H16A 109.5 . . ?
N5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 H17A 109.5 . . ?
N5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N5 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C18 N5 120.7(9) . . ?
O1 C18 C19 120.6(10) . . ?
N5 C18 C19 118.7(10) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C1 N1 C5 120.1(9) . . ?
C1 N1 Cd1 122.6(7) . . ?
C5 N1 Cd1 117.2(6) . . ?
C10 N2 C6 119.4(9) . . ?
C10 N2 Cd2 126.8(7) . . ?
C6 N2 Cd2 113.8(7) . . ?
C11 N3 C15 117.7(9) . . ?
C11 N3 Cd1 119.8(7) . 3_666 ?
C15 N3 Cd1 122.4(7) . 3_666 ?
C4 N4 C7 119.2(8) . . ?
C4 N4 C12 120.4(8) . . ?
C7 N4 C12 118.8(8) . . ?
C18 N5 C16 126.1(10) . . ?
C18 N5 C17 117.0(9) . . ?
C16 N5 C17 116.8(10) . . ?
C18 O1 Cd1 144.2(7) . . ?
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 O1 2.348(7) . ?
Cd1 N1 2.364(8) . ?
Cd1 N3 2.411(7) 3_666 ?
Cd1 Cl2 2.561(3) . ?
Cd1 Cl1 2.578(3) . ?
Cd1 Cl4 2.625(3) 2_656 ?
Cd2 N2 2.322(9) . ?
Cd2 Cl3 2.486(3) . ?
Cd2 Cl4 2.568(3) . ?
Cd2 Cl1 2.609(3) 4_566 ?
Cd2 Cl2 2.748(3) 2_646 ?
Cl1 Cd2 2.609(3) 4_665 ?
Cl2 Cd2 2.748(3) 2_656 ?
Cl4 Cd1 2.624(3) 2_646 ?
C1 N1 1.312(12) . ?
C1 C2 1.377(14) . ?
C1 H1 0.9300 . ?
C2 C3 1.346(15) . ?
C2 H2 0.9300 . ?
C3 C4 1.420(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(13) . ?
C4 N4 1.389(13) . ?
C5 N1 1.325(12) . ?
C5 H5 0.9300 . ?
C6 N2 1.325(12) . ?
C6 C7 1.407(14) . ?
C6 H6 0.9300 . ?
C7 C8 1.374(14) . ?
C7 N4 1.421(12) . ?
C8 C9 1.384(14) . ?
C8 H8 0.9300 . ?
C9 C10 1.383(16) . ?
C9 H9 0.9300 . ?
C10 N2 1.310(14) . ?
C10 H10 0.9300 . ?
C11 N3 1.317(12) . ?
C11 C12 1.367(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.376(13) . ?
C12 N4 1.429(12) . ?
C13 C14 1.380(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.362(14) . ?
C14 H14 0.9300 . ?
C15 N3 1.322(12) . ?
C15 H15 0.9300 . ?
C16 N5 1.462(14) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 N5 1.465(13) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 O1 1.246(12) . ?
C18 N5 1.315(13) . ?
C18 C19 1.507(13) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
N3 Cd1 2.411(7) 3_666 ?
