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_7720834
_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 H12 Br Cu N3 O6'
_chemical_formula_sum            'C17 H12 Br Cu N3 O6'
_chemical_formula_weight         497.75
_space_group_crystal_system      monoclinic
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_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                 94.624(5)
_cell_angle_gamma                90
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_cell_length_a                   9.7971(6)
_cell_length_b                   8.3659(4)
_cell_length_c                   21.8709(12)
_cell_measurement_reflns_used    2641
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0900
_cell_measurement_theta_min      3.3440
_cell_volume                     1786.74(17)
_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 0.999
_diffrn_measured_fraction_theta_max 0.866
_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     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.866
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            8138
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.809
_diffrn_reflns_theta_min         3.069
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.501
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_correction_T_min  0.576
_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            blue
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_description       plate
_exptl_crystal_F_000             988
_exptl_crystal_recrystallization_method 'from the synthesis'
_exptl_crystal_size_max          0.467
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0275P)^2^+0.6415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0747
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3154
_reflns_number_total             4050
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02641e2.cif
_cod_data_source_block           9
_cod_depositor_comments
'Adding full bibliography for 7720832--7720836.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7720834
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.292
_shelx_estimated_absorpt_t_max   0.725
_shelx_res_checksum              88426