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_7720835
_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         'C34 H24 Br2 Cu2 N6 O12'
_chemical_formula_sum            'C34 H24 Br2 Cu2 N6 O12'
_chemical_formula_weight         995.49
_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
;
2025-10-21 deposited with the CCDC.	2026-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.541(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.3394(3)
_cell_length_b                   11.8109(4)
_cell_length_c                   16.5569(6)
_cell_measurement_reflns_used    3892
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.1900
_cell_measurement_theta_min      3.6600
_cell_volume                     1759.56(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9184
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.927
_diffrn_reflns_theta_min         2.846
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.555
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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            green
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_description       needle
_exptl_crystal_F_000             988
_exptl_crystal_recrystallization_method 'from the synthesis'
_exptl_crystal_size_max          0.399
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.061
_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     254
_refine_ls_number_reflns         3976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0301
_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^)+(0.0383P)^2^+0.3415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0790
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3139
_reflns_number_total             3976
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02641e2.cif
_cod_data_source_block           8
_cod_depositor_comments
'Adding full bibliography for 7720832--7720836.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7720835
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              96882