Metal Coordination-Driven Photochromism in Schiff bases incorporating 1,2,4-triazole and hydroxyphenyl moieties
Anisimov, Aleksei A.; Bovkunova, Anna; Dubasova, Ekaterina V.; Gontcharenko , Victoria E.; Taydakov, Ilya V.; Bazhina, Evgeniya S.; Eremenko, Igor Leonidovich; Ananyev, Ivan V.; CrystEngComm  (2025) –; doi:10.1039/D5CE00934K

data_7251260
_publ_section_title
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 Metal Coordination-Driven Photochromism in Schiff bases incorporating
 1,2,4-triazole and hydroxyphenyl moieties
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_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE00934K
_journal_year                    2025
_chemical_formula_moiety         'C28 H20 N10 O2 S2 Zn, 0.2[H2O]'
_chemical_formula_sum            'C28 H20.4 N10 O2.2 S2 Zn'
_chemical_formula_weight         661.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-09-19
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
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_audit_update_record
;
2025-09-23 deposited with the CCDC.	2025-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                115.986(3)
_cell_angle_beta                 93.532(3)
_cell_angle_gamma                108.249(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2371(8)
_cell_length_b                   13.0112(12)
_cell_length_c                   14.2113(13)
_cell_measurement_reflns_used    4544
_cell_measurement_temperature    120
_cell_measurement_theta_max      23.34
_cell_measurement_theta_min      2.39
_cell_volume                     1418.0(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_av_unetI/netI     0.1092
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29151
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         1.639
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5968
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1873 before and 0.0797 after correction.
The Ratio of minimum to maximum transmission is 0.8000.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_description       prism
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.0148(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0536
_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/[\s^2^(Fo^2^)+(0.0434P)^2^+0.1171P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1361
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4562
_reflns_number_total             6833
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00934k7.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C28 H20.40 N10 O2.20 S2 Zn'
_cod_database_code               7251260
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.979
_shelx_estimated_absorpt_t_min   0.920
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C1'(H1'A), C2(H2), C2'(H2'), C3(H3), C3'(H3'), C6(H6), C6'(H6'),
 C7(H7), C7'(H7'), C9(H9), C9'(H9'), C10(H10), C10'(H10'), C11(H11), C11'(H11'),
  C12(H12), C12'(H12')
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_smtbx_masks_special_details
;
A solvent mask was calculated and 4 electrons were 
found in a volume of 38\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
0.2[H2O] per Asymmetric Unit 
which account for 4 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              56697
_shelx_fab_checksum              22544
_olex2_submission_special_instructions 'No special instructions were received'