#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:04:10 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305367 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/00/7720075.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_7720075
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_sum            'C15 H10 Cu N6 O'
_chemical_formula_weight         353.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2026-01-14 deposited with the CCDC.	2026-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.154(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5534(5)
_cell_length_b                   9.7960(5)
_cell_length_c                   15.4982(7)
_cell_measurement_reflns_used    2732
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.79
_cell_measurement_theta_min      2.49
_cell_volume                     1393.14(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273(2)
_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       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1060
_diffrn_reflns_av_unetI/netI     0.0821
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16242
_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         25.709
_diffrn_reflns_theta_min         2.489
_exptl_absorpt_coefficient_mu    1.582
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_description       needle
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.840
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.840
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0485
_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/[σ²(Fo²)+(0.1000P)²+0.1359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1420
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1725
_reflns_number_total             2653
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00119j2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7720075--7720078.cif.'
_cod_original_cell_volume        1393.13(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7720075
_shelx_shelxl_version_number     2018/3
_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_min   0.858
_shelx_estimated_absorpt_t_max   0.954
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.16162(6) 0.54088(6) 0.50131(4) 0.0301(2) Uani 1 1 d . . . . .
O1 O 0.1363(4) 0.4807(4) 0.3754(2) 0.0369(8) Uani 1 1 d . . . . .
N2 N 0.4213(4) 0.4132(4) 0.6028(2) 0.0307(9) Uani 1 1 d . . . . .
N1 N 0.3349(4) 0.4262(4) 0.5219(2) 0.0272(9) Uani 1 1 d . . . . .
N3 N 0.2559(4) 0.5786(4) 0.6308(2) 0.0273(9) Uani 1 1 d . . . . .
N5 N -0.0377(4) 0.7524(4) 0.5101(3) 0.0324(9) Uani 1 1 d . . . . .
N4 N -0.0154(4) 0.6513(4) 0.4721(3) 0.0365(10) Uani 1 1 d . . . . .
C2 C 0.3491(5) 0.3552(5) 0.4499(3) 0.0281(11) Uani 1 1 d . . . . .
C11 C 0.3773(5) 0.4992(5) 0.6632(3) 0.0272(10) Uani 1 1 d . . . . .
C1 C 0.2321(5) 0.3916(5) 0.3713(3) 0.0317(11) Uani 1 1 d . . . . .
C3 C 0.4586(5) 0.2565(5) 0.4464(3) 0.0316(11) Uani 1 1 d . . . . .
N6 N -0.0673(5) 0.8488(5) 0.5442(3) 0.0506(13) Uani 1 1 d . . . . .
C15 C 0.2164(5) 0.6607(5) 0.6889(3) 0.0357(12) Uani 1 1 d . . . . .
H15 H 0.133611 0.714357 0.668129 0.043 Uiso 1 1 calc R U . . .
C12 C 0.4558(5) 0.5014(5) 0.7518(3) 0.0357(12) Uani 1 1 d . . . . .
H12 H 0.536812 0.445218 0.772211 0.043 Uiso 1 1 calc R U . . .
C8 C 0.4459(5) 0.1926(5) 0.3610(3) 0.0346(12) Uani 1 1 d . . . . .
C9 C 0.3288(5) 0.2290(5) 0.2854(3) 0.0373(12) Uani 1 1 d . . . . .
H9 H 0.322155 0.185913 0.230933 0.045 Uiso 1 1 calc R U . . .
C14 C 0.2935(5) 0.6690(5) 0.7784(3) 0.0399(13) Uani 1 1 d . . . . .
H14 H 0.264047 0.729236 0.816346 0.048 Uiso 1 1 calc R U . . .
C4 C 0.5763(5) 0.2195(6) 0.5199(3) 0.0398(13) Uani 1 1 d . . . . .
H4 H 0.587904 0.261106 0.575411 0.048 Uiso 1 1 calc R U . . .
C10 C 0.2266(5) 0.3229(6) 0.2885(3) 0.0382(13) Uani 1 1 d . . . . .
H10 H 0.152610 0.343176 0.236851 0.046 Uiso 1 1 calc R U . . .
C13 C 0.4135(6) 0.5883(6) 0.8112(3) 0.0428(13) Uani 1 1 d . . . . .
H13 H 0.465570 0.591325 0.871559 0.051 Uiso 1 1 calc R U . . .
C7 C 0.5504(6) 0.0947(6) 0.3547(4) 0.0415(13) Uani 1 1 d . . . . .
H7 H 0.543792 0.053435 0.299628 0.050 Uiso 1 1 calc R U . . .
C6 C 0.6613(6) 0.0593(6) 0.4279(4) 0.0506(15) Uani 1 1 d . . . . .
H6 H 0.728157 -0.007000 0.422552 0.061 Uiso 1 1 calc R U . . .
C5 C 0.6749(6) 0.1213(6) 0.5098(4) 0.0511(15) Uani 1 1 d . . . . .
H5 H 0.751426 0.096669 0.559061 0.061 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
N4 Cu1 N1 176.01(17) . . ?
N4 Cu1 O1 94.33(16) . . ?
N1 Cu1 O1 81.70(14) . . ?
N4 Cu1 N3 104.52(17) . . ?
N1 Cu1 N3 79.47(15) . . ?
O1 Cu1 N3 160.28(15) . . ?
N4 Cu1 N4 88.13(16) . 3_566 ?
N1 Cu1 N4 91.57(15) . 3_566 ?
O1 Cu1 N4 91.03(15) . 3_566 ?
N3 Cu1 N4 95.29(15) . 3_566 ?
C1 O1 Cu1 110.9(3) . . ?
N1 N2 C11 110.8(4) . . ?
N2 N1 C2 124.2(4) . . ?
N2 N1 Cu1 119.7(3) . . ?
C2 N1 Cu1 115.9(3) . . ?
C15 N3 C11 117.6(4) . . ?
C15 N3 Cu1 131.1(3) . . ?
C11 N3 Cu1 111.3(3) . . ?
N6 N5 N4 176.2(5) . . ?
N5 N4 Cu1 127.1(3) . . ?
N5 N4 Cu1 111.3(3) . 3_566 ?
Cu1 N4 Cu1 91.87(16) . 3_566 ?
N1 C2 C3 128.2(4) . . ?
N1 C2 C1 109.6(4) . . ?
C3 C2 C1 122.2(4) . . ?
N3 C11 C12 122.0(4) . . ?
N3 C11 N2 118.4(4) . . ?
C12 C11 N2 119.6(4) . . ?
O1 C1 C2 121.4(4) . . ?
O1 C1 C10 120.9(4) . . ?
C2 C1 C10 117.6(4) . . ?
C4 C3 C2 124.7(4) . . ?
C4 C3 C8 118.5(4) . . ?
C2 C3 C8 116.9(4) . . ?
N3 C15 C14 122.8(4) . . ?
C11 C12 C13 119.6(5) . . ?
C7 C8 C9 121.6(5) . . ?
C7 C8 C3 118.7(4) . . ?
C9 C8 C3 119.6(4) . . ?
C10 C9 C8 123.5(5) . . ?
C15 C14 C13 119.7(5) . . ?
C3 C4 C5 120.2(5) . . ?
C9 C10 C1 120.2(4) . . ?
C14 C13 C12 118.4(5) . . ?
C6 C7 C8 121.2(5) . . ?
C5 C6 C7 120.3(5) . . ?
C6 C5 C4 121.1(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 N4 1.952(4) . ?
Cu1 N1 1.952(4) . ?
Cu1 O1 1.988(3) . ?
Cu1 N3 1.992(4) . ?
Cu1 N4 2.447(4) 3_566 ?
O1 C1 1.279(6) . ?
N2 N1 1.302(5) . ?
N2 C11 1.407(6) . ?
N1 C2 1.352(6) . ?
N3 C15 1.337(6) . ?
N3 C11 1.371(6) . ?
N5 N6 1.154(6) . ?
N5 N4 1.201(6) . ?
C2 C3 1.437(6) . ?
C2 C1 1.450(6) . ?
C11 C12 1.370(6) . ?
C1 C10 1.438(7) . ?
C3 C4 1.408(7) . ?
C3 C8 1.439(7) . ?
C15 C14 1.380(7) . ?
C12 C13 1.393(7) . ?
C8 C7 1.408(7) . ?
C8 C9 1.422(7) . ?
C9 C10 1.352(7) . ?
C14 C13 1.369(7) . ?
C4 C5 1.385(7) . ?
C7 C6 1.364(8) . ?
C6 C5 1.381(8) . ?
