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_7720833
_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 Cu2 F2 N6 O12'
_chemical_formula_sum            'C34 H24 Cu2 F2 N6 O12'
_chemical_formula_weight         873.67
_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
;
2025-10-21 deposited with the CCDC.	2026-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.219(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_c                   16.1604(5)
_cell_measurement_reflns_used    6846
_cell_measurement_temperature    173(2)
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_cell_measurement_theta_min      3.4220
_cell_volume                     1634.22(10)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.926
_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  0.0333
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.926
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_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18451
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.792
_diffrn_reflns_theta_min         2.911
_exptl_absorpt_coefficient_mu    1.392
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83968
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_description       needle
_exptl_crystal_F_000             884
_exptl_crystal_recrystallization_method 'from the synthesis'
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.156
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0334
_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/[\s^2^(Fo^2^)+(0.0357P)^2^+1.0619P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0828
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3110
_reflns_number_total             3941
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02641e2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7720832--7720836.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7720833
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.555
_shelx_estimated_absorpt_t_max   0.812
_shelx_res_checksum              12618