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_7251262
_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         'C22 H20 N10 O4 S2 Zn'
_chemical_formula_sum            'C22 H20 N10 O4 S2 Zn'
_chemical_formula_weight         617.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_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
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2025-09-23 deposited with the CCDC.	2025-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.128(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   26.234(6)
_cell_length_b                   6.6881(17)
_cell_length_c                   7.4495(19)
_cell_measurement_reflns_used    1073
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20.06
_cell_measurement_theta_min      2.75
_cell_volume                     1301.8(6)
_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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_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  0.0436
_diffrn_reflns_av_unetI/netI     0.1170
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5371
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.267
_diffrn_reflns_theta_min         2.745
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  0.4311
_exptl_absorpt_correction_T_min  0.3233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0913 before and 0.0564 after correction.
The Ratio of minimum to maximum transmission is 0.7499.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'yellowish white'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_description       plate
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2936
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.897
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0422
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0789
_reflns_Friedel_coverage         0.692
_reflns_Friedel_fraction_full    0.883
_reflns_Friedel_fraction_max     0.813
_reflns_number_gt                1891
_reflns_number_total             2936
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00934k7.cif
_cod_data_source_block           a_CCDC1
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7251262
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.989
_shelx_estimated_absorpt_t_min   0.833
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.97286
 0.02714
2.a Riding coordinates:
 C1(H1A), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C10(H10A,H10B,H10C)
;
_shelx_res_checksum              45659
_olex2_submission_special_instructions 'No special instructions were received'