#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:04:10 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305367 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/00/7720077.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_7720077
loop_
_publ_author_name
'Roy, Amit Saha'
'Ghosh, Sourav'
'Nath, Indranil'
'Caballero, Sergi'
'Escuer, Albert'
'Mayans, Júlia'
'Swain, Shasank Sekhar'
_publ_section_title
;
 Field-induced slow magnetic relaxation, molecular docking and
 antibacterial studies of quasi-isotropic copper(II) (S = ½)
 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       'φ and ω 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 λ/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/[σ²(Fo²)+(0.0243P)²+2.2342P] where P=(Fo²+2Fc²)/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 > 2σ(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_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.
;
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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
Cu1 Cu 0.44462(10) 0.4451(2) 0.42780(8) 0.0378(3) Uani 1 1 d . . . . .
N1 N 0.2999(8) 0.4881(9) 0.2914(6) 0.038(2) Uani 1 1 d . . . . .
O2 O 0.5806(6) 0.4114(13) 0.5649(5) 0.048(2) Uani 1 1 d . . . . .
O1 O 0.5987(7) 0.5374(9) 0.3308(6) 0.0510(18) Uani 1 1 d . . . . .
N3 N 0.2364(8) 0.4010(9) 0.4838(6) 0.040(2) Uani 1 1 d . . . . .
O3 O 0.5008(8) 0.6678(10) 0.6270(6) 0.0558(18) Uani 1 1 d . . . . .
N2 N 0.1534(7) 0.4560(17) 0.2906(5) 0.0465(19) Uani 1 1 d . . . . .
C2 C 0.3692(11) 0.5388(13) 0.2009(8) 0.042(2) Uani 1 1 d . . . . .
C11 C 0.1168(8) 0.4111(13) 0.4005(7) 0.036(3) Uani 1 1 d . . . . .
C16 C 0.5817(10) 0.5366(13) 0.6366(8) 0.034(2) Uani 1 1 d . . . . .
C12 C -0.0349(10) 0.3771(12) 0.4161(9) 0.048(3) Uani 1 1 d . . . . .
H12 H -0.114410 0.381880 0.356659 0.058 Uiso 1 1 calc R U . . .
C15 C 0.2034(11) 0.3621(13) 0.5836(9) 0.048(3) Uani 1 1 d . . . . .
H15 H 0.285347 0.356107 0.641270 0.058 Uiso 1 1 calc R U . . .
C13 C -0.0664(12) 0.3358(14) 0.5214(11) 0.060(3) Uani 1 1 d . . . . .
H13 H -0.169034 0.312030 0.534198 0.072 Uiso 1 1 calc R U . . .
C10 C 0.6223(14) 0.6289(16) 0.1451(11) 0.062(3) Uani 1 1 d . . . . .
H10 H 0.729085 0.649074 0.162757 0.074 Uiso 1 1 calc R U . . .
C1 C 0.5338(12) 0.5652(13) 0.2313(9) 0.046(2) Uani 1 1 d . . . . .
C3 C 0.2950(14) 0.5666(14) 0.0870(8) 0.054(3) Uani 1 1 d . . . . .
C8 C 0.3905(17) 0.6271(14) 0.0088(9) 0.063(3) Uani 1 1 d . . . . .
C14 C 0.0515(12) 0.3286(14) 0.6092(9) 0.054(3) Uani 1 1 d . . . . .
H14 H 0.031146 0.302762 0.681846 0.065 Uiso 1 1 calc R U . . .
C9 C 0.5571(18) 0.6601(17) 0.0407(11) 0.078(4) Uani 1 1 d . . . . .
H9 H 0.618390 0.703140 -0.012248 0.093 Uiso 1 1 calc R U . . .
C7 C 0.323(2) 0.6542(18) -0.1056(11) 0.091(5) Uani 1 1 d . . . . .
H7 H 0.384140 0.693834 -0.159434 0.110 Uiso 1 1 calc R U . . .
C4 C 0.1345(15) 0.5339(16) 0.0523(9) 0.070(3) Uani 1 1 d . . . . .
H4 H 0.069115 0.494625 0.103726 0.084 Uiso 1 1 calc R U . . .
C6 C 0.165(3) 0.620(2) -0.1333(13) 0.115(7) Uani 1 1 d . . . . .
H6 H 0.120357 0.639050 -0.206533 0.138 Uiso 1 1 calc R U . . .
C5 C 0.076(2) 0.560(2) -0.0575(12) 0.106(5) Uani 1 1 d . . . . .
H5 H -0.029203 0.536157 -0.079920 0.127 Uiso 1 1 calc R U . . .
C17 C 0.6969(14) 0.5135(15) 0.7451(8) 0.068(4) Uani 1 1 d . . . . .
H17A H 0.711382 0.624396 0.782926 0.103 Uiso 1 1 calc R U . . .
H17B H 0.795898 0.471813 0.725945 0.103 Uiso 1 1 calc R U . . .
H17C H 0.654513 0.429951 0.793361 0.103 Uiso 1 1 calc R U . . .
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'
Cu Cu 0.3201 1.2651 '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
N1 Cu1 O1 81.5(3) . . ?
N1 Cu1 N3 78.8(3) . . ?
N1 Cu1 O3 92.6(3) . 2_646 ?
O2 Cu1 N1 177.2(4) . . ?
O2 Cu1 O1 99.8(3) . . ?
O2 Cu1 N3 99.6(3) . . ?
O2 Cu1 O3 89.9(3) . 2_646 ?
O1 Cu1 N3 158.8(3) . . ?
O1 Cu1 O3 89.1(3) . 2_646 ?
N3 Cu1 O3 99.4(3) . 2_646 ?
N2 N1 Cu1 120.1(6) . . ?
N2 N1 C2 124.8(8) . . ?
C2 N1 Cu1 114.9(6) . . ?
C16 O2 Cu1 115.6(7) . . ?
C1 O1 Cu1 111.0(6) . . ?
C11 N3 Cu1 111.9(6) . . ?
C15 N3 Cu1 130.2(6) . . ?
C15 N3 C11 117.9(8) . . ?
C16 O3 Cu1 130.9(6) . 2_656 ?
N1 N2 C11 111.0(6) . . ?
N1 C2 C1 110.3(8) . . ?
N1 C2 C3 127.6(9) . . ?
C1 C2 C3 122.1(9) . . ?
N3 C11 N2 117.9(7) . . ?
N3 C11 C12 123.0(9) . . ?
C12 C11 N2 119.1(7) . . ?
O2 C16 C17 115.7(9) . . ?
O3 C16 O2 125.9(9) . . ?
O3 C16 C17 118.4(9) . . ?
C11 C12 H12 121.1 . . ?
C13 C12 C11 117.9(9) . . ?
C13 C12 H12 121.1 . . ?
N3 C15 H15 118.2 . . ?
N3 C15 C14 123.6(9) . . ?
C14 C15 H15 118.2 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.0(10) . . ?
C14 C13 H13 119.5 . . ?
C1 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C9 C10 C1 122.6(12) . . ?
O1 C1 C2 121.8(9) . . ?
O1 C1 C10 121.4(10) . . ?
C2 C1 C10 116.8(10) . . ?
C8 C3 C2 117.0(10) . . ?
C8 C3 C4 119.2(10) . . ?
C4 C3 C2 123.8(10) . . ?
C3 C8 C9 121.0(11) . . ?
C3 C8 C7 119.0(13) . . ?
C7 C8 C9 119.9(13) . . ?
C15 C14 H14 121.7 . . ?
C13 C14 C15 116.5(10) . . ?
C13 C14 H14 121.7 . . ?
C10 C9 C8 120.5(12) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C8 C7 H7 120.7 . . ?
C6 C7 C8 118.6(14) . . ?
C6 C7 H7 120.7 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(13) . . ?
C5 C4 H4 120.2 . . ?
C7 C6 H6 119.2 . . ?
C5 C6 C7 121.6(14) . . ?
C5 C6 H6 119.2 . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 122.0(16) . . ?
C6 C5 H5 119.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
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
Cu1 N1 1.966(7) . ?
Cu1 O2 1.923(6) . ?
Cu1 O1 1.989(7) . ?
Cu1 N3 2.010(7) . ?
Cu1 O3 2.275(7) 2_646 ?
N1 N2 1.280(9) . ?
N1 C2 1.354(11) . ?
O2 C16 1.284(12) . ?
O1 C1 1.276(11) . ?
N3 C11 1.350(10) . ?
N3 C15 1.297(12) . ?
O3 C16 1.214(11) . ?
N2 C11 1.433(11) . ?
C2 C1 1.433(13) . ?
C2 C3 1.456(13) . ?
C11 C12 1.362(11) . ?
C16 C17 1.551(12) . ?
C12 H12 0.9300 . ?
C12 C13 1.360(14) . ?
C15 H15 0.9300 . ?
C15 C14 1.398(13) . ?
C13 H13 0.9300 . ?
C13 C14 1.377(14) . ?
C10 H10 0.9300 . ?
C10 C1 1.437(14) . ?
C10 C9 1.334(17) . ?
C3 C8 1.394(15) . ?
C3 C4 1.416(15) . ?
C8 C9 1.460(17) . ?
C8 C7 1.444(18) . ?
C14 H14 0.9300 . ?
C9 H9 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.38(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(16) . ?
C6 H6 0.9300 . ?
C6 C5 1.34(2) . ?
C5 H5 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 N2 C11 7.3(13) . . . . ?
Cu1 N1 C2 C1 -5.7(9) . . . . ?
Cu1 N1 C2 C3 174.8(8) . . . . ?
Cu1 O2 C16 O3 3.3(12) . . . . ?
Cu1 O2 C16 C17 -177.4(7) . . . . ?
Cu1 O1 C1 C2 2.8(11) . . . . ?
Cu1 O1 C1 C10 -178.7(8) . . . . ?
Cu1 N3 C11 N2 -2.2(11) . . . . ?
Cu1 N3 C11 C12 176.4(8) . . . . ?
Cu1 N3 C15 C14 -177.6(7) . . . . ?
Cu1 O3 C16 O2 -99.1(11) 2_656 . . . ?
Cu1 O3 C16 C17 81.6(11) 2_656 . . . ?
N1 N2 C11 N3 -3.0(14) . . . . ?
N1 N2 C11 C12 178.3(9) . . . . ?
N1 C2 C1 O1 1.9(13) . . . . ?
N1 C2 C1 C10 -176.7(8) . . . . ?
N1 C2 C3 C8 177.0(9) . . . . ?
N1 C2 C3 C4 -3.8(16) . . . . ?
N3 C11 C12 C13 1.8(14) . . . . ?
N3 C15 C14 C13 1.0(15) . . . . ?
N2 N1 C2 C1 179.4(10) . . . . ?
N2 N1 C2 C3 0.0(15) . . . . ?
N2 C11 C12 C13 -179.6(10) . . . . ?
C2 N1 N2 C11 -178.1(8) . . . . ?
C2 C3 C8 C9 0.2(15) . . . . ?
C2 C3 C8 C7 179.1(10) . . . . ?
C2 C3 C4 C5 -178.6(11) . . . . ?
C11 N3 C15 C14 0.6(14) . . . . ?
C11 C12 C13 C14 0.0(15) . . . . ?
C12 C13 C14 C15 -1.3(15) . . . . ?
C15 N3 C11 N2 179.4(9) . . . . ?
C15 N3 C11 C12 -2.1(14) . . . . ?
C1 C2 C3 C8 -2.4(14) . . . . ?
C1 C2 C3 C4 176.8(10) . . . . ?
C1 C10 C9 C8 -1(2) . . . . ?
C3 C2 C1 O1 -178.6(9) . . . . ?
C3 C2 C1 C10 2.8(14) . . . . ?
C3 C8 C9 C10 1.6(19) . . . . ?
C3 C8 C7 C6 0.4(19) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C8 C3 C4 C5 0.6(18) . . . . ?
C8 C7 C6 C5 -1(2) . . . . ?
C9 C10 C1 O1 -179.6(12) . . . . ?
C9 C10 C1 C2 -1.0(17) . . . . ?
C9 C8 C7 C6 179.3(13) . . . . ?
C7 C8 C9 C10 -177.3(12) . . . . ?
C7 C6 C5 C4 2(3) . . . . ?
C4 C3 C8 C9 -179.1(11) . . . . ?
C4 C3 C8 C7 -0.2(16) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.81(4)
2 0.19(4)
