#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:04:10 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305367 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/00/7720076.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_7720076
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            'C16 H10 Cu N4 O S'
_chemical_formula_weight         369.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                 113.709(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5837(5)
_cell_length_b                   24.7178(12)
_cell_length_c                   7.6373(4)
_cell_measurement_reflns_used    7078
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.55
_cell_measurement_theta_min      2.59
_cell_volume                     1483.64(14)
_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 0.998
_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  0.0516
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 1.000
_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       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17752
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.738
_diffrn_reflns_theta_min         2.592
_exptl_absorpt_coefficient_mu    1.621
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_description       needle
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.1900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1323
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2280
_reflns_number_total             2829
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00119j2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7720075--7720078.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7720076
_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   0.855
_shelx_estimated_absorpt_t_max   0.968
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.34390(5) 0.34642(2) 0.47377(6) 0.03624(19) Uani 1 1 d . . . . .
S1 S 0.18935(14) 0.17375(4) 0.21404(18) 0.0534(3) Uani 1 1 d . . . . .
O1 O 0.1574(3) 0.39462(9) 0.3098(3) 0.0426(6) Uani 1 1 d . . . . .
N1 N 0.4308(3) 0.41392(10) 0.6101(4) 0.0286(6) Uani 1 1 d . . . . .
N3 N 0.5739(3) 0.32314(10) 0.6605(4) 0.0324(6) Uani 1 1 d . . . . .
N2 N 0.5751(3) 0.41457(10) 0.7566(4) 0.0336(6) Uani 1 1 d . . . . .
C2 C 0.3269(4) 0.45753(12) 0.5443(4) 0.0302(7) Uani 1 1 d . . . . .
C11 C 0.6540(4) 0.36407(14) 0.7820(5) 0.0314(7) Uani 1 1 d . . . . .
N4 N 0.2833(4) 0.27989(12) 0.3287(5) 0.0526(9) Uani 1 1 d . . . . .
C1 C 0.1804(4) 0.44341(13) 0.3768(5) 0.0350(7) Uani 1 1 d . . . . .
C3 C 0.3548(4) 0.51200(12) 0.6186(5) 0.0331(7) Uani 1 1 d . . . . .
C15 C 0.6532(5) 0.27514(14) 0.6823(5) 0.0425(8) Uani 1 1 d . . . . .
H15 H 0.597781 0.247018 0.599870 0.051 Uiso 1 1 calc R U . . .
C8 C 0.2287(5) 0.55091(13) 0.5195(5) 0.0396(8) Uani 1 1 d . . . . .
C16 C 0.2464(4) 0.23566(14) 0.2820(5) 0.0371(8) Uani 1 1 d . . . . .
C12 C 0.8137(5) 0.35711(16) 0.9285(5) 0.0452(9) Uani 1 1 d . . . . .
H12 H 0.866041 0.385065 1.013294 0.054 Uiso 1 1 calc R U . . .
C4 C 0.4960(5) 0.52853(14) 0.7812(5) 0.0429(8) Uani 1 1 d . . . . .
H4 H 0.578791 0.503423 0.849769 0.052 Uiso 1 1 calc R U . . .
C9 C 0.0844(5) 0.53559(14) 0.3524(6) 0.0479(10) Uani 1 1 d . . . . .
H9 H 0.004154 0.561945 0.288930 0.057 Uiso 1 1 calc R U . . .
C14 C 0.8126(5) 0.26602(15) 0.8213(6) 0.0478(9) Uani 1 1 d . . . . .
H14 H 0.864988 0.232533 0.831735 0.057 Uiso 1 1 calc R U . . .
C10 C 0.0586(5) 0.48532(14) 0.2824(5) 0.0448(9) Uani 1 1 d . . . . .
H10 H -0.037752 0.477345 0.173066 0.054 Uiso 1 1 calc R U . . .
C13 C 0.8933(5) 0.30740(17) 0.9449(6) 0.0518(10) Uani 1 1 d . . . . .
H13 H 1.001492 0.302022 1.039889 0.062 Uiso 1 1 calc R U . . .
C5 C 0.5131(6) 0.58207(16) 0.8405(6) 0.0541(11) Uani 1 1 d . . . . .
H5 H 0.608162 0.592812 0.947060 0.065 Uiso 1 1 calc R U . . .
C6 C 0.3901(6) 0.61922(16) 0.7425(7) 0.0605(12) Uani 1 1 d . . . . .
H6 H 0.402986 0.654934 0.784271 0.073 Uiso 1 1 calc R U . . .
C7 C 0.2512(6) 0.60510(14) 0.5870(6) 0.0516(11) Uani 1 1 d . . . . .
H7 H 0.169359 0.631015 0.523419 0.062 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'
S S 0.1246 0.1234 '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 172.31(13) . . ?
N4 Cu1 O1 100.73(11) . . ?
N1 Cu1 O1 82.05(10) . . ?
N4 Cu1 N3 97.18(12) . . ?
N1 Cu1 N3 79.00(11) . . ?
O1 Cu1 N3 159.62(10) . . ?
N4 Cu1 S1 98.02(12) . 4_566 ?
N1 Cu1 S1 88.97(8) . 4_566 ?
O1 Cu1 S1 92.71(8) . 4_566 ?
N3 Cu1 S1 94.36(9) . 4_566 ?
C16 S1 Cu1 102.86(13) . 4_565 ?
C1 O1 Cu1 110.7(2) . . ?
N2 N1 C2 124.6(3) . . ?
N2 N1 Cu1 120.1(2) . . ?
C2 N1 Cu1 115.3(2) . . ?
C15 N3 C11 118.8(3) . . ?
C15 N3 Cu1 130.4(2) . . ?
C11 N3 Cu1 110.9(2) . . ?
N1 N2 C11 110.6(3) . . ?
N1 C2 C1 110.3(3) . . ?
N1 C2 C3 127.8(3) . . ?
C1 C2 C3 121.8(3) . . ?
N3 C11 N2 119.1(3) . . ?
N3 C11 C12 121.5(3) . . ?
N2 C11 C12 119.3(3) . . ?
C16 N4 Cu1 163.7(3) . . ?
O1 C1 C2 121.4(3) . . ?
O1 C1 C10 120.5(3) . . ?
C2 C1 C10 118.1(3) . . ?
C4 C3 C8 118.5(3) . . ?
C4 C3 C2 124.6(3) . . ?
C8 C3 C2 116.9(3) . . ?
N3 C15 C14 122.6(3) . . ?
C3 C8 C9 120.0(3) . . ?
C3 C8 C7 118.9(4) . . ?
C9 C8 C7 121.1(3) . . ?
N4 C16 S1 178.5(3) . . ?
C13 C12 C11 118.3(3) . . ?
C5 C4 C3 120.5(4) . . ?
C10 C9 C8 123.3(3) . . ?
C13 C14 C15 118.6(3) . . ?
C9 C10 C1 119.9(4) . . ?
C12 C13 C14 120.2(3) . . ?
C6 C5 C4 120.2(4) . . ?
C7 C6 C5 121.4(4) . . ?
C6 C7 C8 120.5(4) . . ?
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 1.934(3) . ?
Cu1 N1 1.949(3) . ?
Cu1 O1 1.985(2) . ?
Cu1 N3 2.000(3) . ?
Cu1 S1 2.7080(11) 4_566 ?
S1 C16 1.627(4) . ?
O1 C1 1.294(4) . ?
N1 N2 1.292(4) . ?
N1 C2 1.360(4) . ?
N3 C15 1.344(4) . ?
N3 C11 1.358(4) . ?
N2 C11 1.396(4) . ?
C2 C1 1.430(5) . ?
C2 C3 1.443(4) . ?
C11 C12 1.388(5) . ?
N4 C16 1.154(4) . ?
C1 C10 1.442(5) . ?
C3 C4 1.403(5) . ?
C3 C8 1.418(5) . ?
C15 C14 1.372(5) . ?
C8 C9 1.427(5) . ?
C8 C7 1.420(5) . ?
C12 C13 1.387(5) . ?
C4 C5 1.387(5) . ?
C9 C10 1.335(5) . ?
C14 C13 1.375(5) . ?
C5 C6 1.372(6) . ?
C6 C7 1.348(6) . ?
