Synthesis, characterization, biological activity, DNA and BSA binding study: novel copper(ii) complexes with 2-hydroxy-4-aryl-4-oxo-2-butenoate.
Joksimović, Nenad; Baskić, Dejan; Popović, Suzana; Zarić, Milan; Kosanić, Marijana; Ranković, Branislav; Stanojković, Tatjana; Novaković, Sladjana B; Davidović, Goran; Bugarčić, Zorica; Janković, Nenad; Dalton transactions (Cambridge, England : 2003) 45 (2016) 15067–15077; doi:10.1039/c6dt02257j

data_7040305
_publ_section_title
;
 Synthesis, characterization, biological activity, DNA and BSA binding
 study: novel copper(ii) complexes with
 2-hydroxy-4-aryl-4-oxo-2-butenoate.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15067
_journal_page_last               15077
_journal_paper_doi               10.1039/c6dt02257j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C26 H28 Cu O11'
_chemical_formula_sum            'C26 H28 Cu O11'
_chemical_formula_weight         580.02
_chemical_name_systematic
'Aqua bis[ethyl 2,4-dioxo-\kO^2^,\kO^4^-4-(3-metoxyphenyl)butanoato]copper(II)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-05-25 deposited with the CCDC.
2016-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                89.060(3)
_cell_angle_beta                 85.122(3)
_cell_angle_gamma                89.476(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8036(3)
_cell_length_b                   11.6698(4)
_cell_length_c                   12.9590(5)
_cell_measurement_reflns_used    4619
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7190
_cell_measurement_theta_min      3.7500
_cell_volume                     1326.32(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.3280
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.867
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15602
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.117
_diffrn_reflns_theta_min         3.188
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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    1.452
_exptl_crystal_description       prism
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.5493
_exptl_crystal_size_mid          0.1222
_exptl_crystal_size_min          0.0730
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         6168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0880P)^2^+0.0291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1520
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4718
_reflns_number_total             6168
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02257j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;Adding full bibliography for 7040305.cif.

 Adding full bibliography for 7040305.cif.
;
_cod_database_code               7040305
_shelxl_version_number           2014/6
_shelx_res_checksum              39180