Field-induced slow magnetic relaxation, molecular docking and antibacterial studies of quasi-isotropic copper(II) (<i>S</i> = ½) systems stabilised by tetradentate (ONNO) and tridentate (NNO)-donor ligands.
Roy, Amit Saha; Ghosh, Sourav; Nath, Indranil; Caballero, Sergi; Escuer, Albert; Mayans, Júlia; Swain, Shasank Sekhar; Dalton transactions (Cambridge, England : 2003) 55 (2026) 4062–4074; doi:10.1039/d6dt00119j

data_7720077
_publ_section_title
;
 Field-induced slow magnetic relaxation, molecular docking and
 antibacterial studies of quasi-isotropic copper(II) (<i>S</i> = &#xbd;)
 systems stabilised by tetradentate (ONNO) and tridentate (NNO)-donor
 ligands.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4062
_journal_page_last               4074
_journal_paper_doi               10.1039/d6dt00119j
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C17 H13 Cu N3 O3'
_chemical_formula_sum            'C17 H13 Cu N3 O3'
_chemical_formula_weight         370.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-06-14
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2026-01-14 deposited with the CCDC.	2026-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.616(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.5871(6)
_cell_length_b                   7.6095(5)
_cell_length_c                   12.0102(8)
_cell_measurement_reflns_used    4832
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.77
_cell_measurement_theta_min      2.39
_cell_volume                     779.56(9)
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12982
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.719
_diffrn_reflns_theta_min         2.388
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.421
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6603
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0923 before and 0.0636 after correction.
The Ratio of minimum to maximum transmission is 0.8860.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_description       block
_exptl_crystal_F_000             378
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.19(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2957
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0243P)^2^+2.2342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1147
_reflns_Friedel_coverage         0.850
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                2260
_reflns_number_total             2957
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00119j2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7720075--7720078.cif.'
_cod_database_code               7720077
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.871
_shelx_estimated_absorpt_t_min   0.396
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.81(4)
 0.19(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C15(H15), C13(H13), C10(H10), C14(H14), C9(H9), C7(H7), C4(H4),
 C6(H6), C5(H5)
3.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_shelx_res_checksum              24741
_olex2_submission_special_instructions 'No special instructions were received'