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_7251261
_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         'C20 H20 Cl2 N8 O4 Zn'
_chemical_formula_sum            'C20 H20 Cl2 N8 O4 Zn'
_chemical_formula_weight         572.71
_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
_audit_creation_date             2025-09-19
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
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2025-09-23 deposited with the CCDC.	2025-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                114.694(5)
_cell_angle_beta                 90.702(5)
_cell_angle_gamma                101.967(5)
_cell_formula_units_Z            2
_cell_length_a                   6.3811(6)
_cell_length_b                   13.3652(13)
_cell_length_c                   15.4291(15)
_cell_measurement_reflns_used    3497
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      26.83
_cell_measurement_theta_min      2.70
_cell_volume                     1162.3(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    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11159
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.325
_diffrn_reflns_theta_min         1.462
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0691 before and 0.0440 after correction.
The Ratio of minimum to maximum transmission is 0.8556.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0569
_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^)+(0.0638P)^2^+3.4565P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1558
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4066
_reflns_number_total             5622
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00934k7.cif
_cod_data_source_block           aaaaa
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7251261
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.961
_shelx_estimated_absorpt_t_min   0.901
_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:
 C1(H1), C1'(H1'), C2(H2), C2'(H2'), C3(H3), C3'(H3'), C7(H7), C7'(H7'),
 C8(H8), C8'(H8'), C9(H9), C9'(H9')
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C10'(H10D,H10E,H10F)
;
_shelx_res_checksum              70202
_olex2_submission_special_instructions 'No special instructions were received'