Structure-bioactivity relationship in copper(II) complexes with new halogenated coumarin derivatives.
Kurjan, Jakub; Jendželovská, Zuzana; Dečmanová, Viktória; Jendželovský, Rastislav; Kastratovic, Nikolina; Volarevic, Vladislav; Smolko, Lukáš; Smolková, Romana; Litecká, Miroslava; Zubrik, Anton; Jáger, Dávid; Varhač, Rastislav; Potočňák, Ivan; Dalton transactions (Cambridge, England : 2003)  (2026) –; doi:10.1039/d5dt02641e

data_7720832
_publ_section_title
;
 Structure-bioactivity relationship in copper(II) complexes with new
 halogenated coumarin derivatives.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6191
_journal_page_last               6211
_journal_paper_doi               10.1039/d5dt02641e
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C17 H15 Cu N3 O7'
_chemical_formula_sum            'C17 H15 Cu N3 O7'
_chemical_formula_weight         436.86
_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
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-10-21 deposited with the CCDC.	2026-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                85.363(3)
_cell_angle_beta                 84.610(3)
_cell_angle_gamma                72.071(4)
_cell_formula_units_Z            2
_cell_length_a                   8.2150(3)
_cell_length_b                   9.8266(5)
_cell_length_c                   10.9541(3)
_cell_measurement_reflns_used    5573
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.2840
_cell_measurement_theta_min      4.0490
_cell_volume                     836.35(6)
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 42.74a (release 17-11-20'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9781
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.764
_diffrn_reflns_theta_min         4.060
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.309
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       prism
_exptl_crystal_F_000             446
_exptl_crystal_recrystallization_method 'from the synthesis'
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0468
_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/[\s^2^(Fo^2^)+(0.0752P)^2^+0.8861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1381
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2990
_reflns_number_total             3291
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02641e2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7720832--7720836.cif.'
_cod_database_code               7720832
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              72779