Cu(II) complexes with a salicylaldehyde derivative and α-diimines as co-ligands: synthesis, characterization, biological activity. Experimental and theoretical approach.
Selaković, Snežana; Rodić, Marko V; Novaković, Irena; Matić, Ivana Z; Stanojković, Tatjana; Pirković, Andrea; Živković, Lada; Spremo-Potparević, Biljana; Milčić, Miloš; Medaković, Vesna; Dimiza, Filitsa; Psomas, George; Anđelković, Katarina; Šumar-Ristović, Maja; Dalton transactions (Cambridge, England : 2003) 53 (2024) 2770–2788; doi:10.1039/d3dt03862a

data_7715004
_publ_section_title
;
 Cu(II) complexes with a salicylaldehyde derivative and &#x3b1;-diimines
 as co-ligands: synthesis, characterization, biological activity.
 Experimental and theoretical approach.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2770
_journal_page_last               2788
_journal_paper_doi               10.1039/d3dt03862a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C21 H17 Cu N2 O5, B F4, H2 O'
_chemical_formula_sum            'C21 H19 B Cu F4 N2 O6'
_chemical_formula_weight         545.73
_chemical_name_common
'(methyl 3-formyl-4-hydroxybenzoate)(1,10-phenanthroline)aquacopper(II) tetrafluoroborate monohydrate'
_chemical_name_systematic
'(methyl 3-formyl-4-hydroxybenzoate)(1,10-phenanthroline)aquacopper(II) tetrafluoroborate monohydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-12-14 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.192(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.8478(6)
_cell_length_b                   16.7632(3)
_cell_length_c                   13.8843(4)
_cell_measurement_reflns_used    6194
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.7790
_cell_measurement_theta_min      3.0300
_cell_volume                     4458.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.3280
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17134
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.237
_diffrn_reflns_theta_min         2.017
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
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. 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_description       block
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.556
_exptl_crystal_size_mid          0.435
_exptl_crystal_size_min          0.320
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5285
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0522P)^2^+3.7479P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1025
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4392
_reflns_number_total             5285
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03862a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7715003--7715004.cif.'
_cod_original_cell_volume        4458.1(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7715004
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              48739
_shelx_fab_checksum              62253
_platon_squeeze_void_probe_radius 1.20