Synthesis, X-ray structure, antiproliferative activity, interaction with HSA and docking studies of three novel mono and binuclear copper complexes containing the maltol ligand
Zahmati Eraj, Malihe; Eriksson, Lars; Alibolandi, Mona; Babaei, Maryam; Saljooghi, Amir Sh.; Ramezani, Mohammad; New Journal of Chemistry 44 (2020) 20101–20114; doi:10.1039/D0NJ03552A

data_7060251
_publ_section_title
;
 Synthesis, X-ray structure, antiproliferative activity, interaction with
 HSA and docking studies of three novel mono and binuclear copper
 complexes containing the maltol ligand
;
_journal_issue                   46
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20101
_journal_page_last               20114
_journal_paper_doi               10.1039/D0NJ03552A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C18 H13 Cu N2 O3, F6 P'
_chemical_formula_sum            'C18 H13 Cu F6 N2 O3 P'
_chemical_formula_weight         513.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-09-29 deposited with the CCDC.	2020-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                93.697(7)
_cell_angle_beta                 92.344(7)
_cell_angle_gamma                107.709(7)
_cell_formula_units_Z            4
_cell_length_a                   8.153(2)
_cell_length_b                   11.328(3)
_cell_length_c                   22.236(7)
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.15
_cell_measurement_theta_min      2.63
_cell_volume                     1948.3(9)
_computing_cell_refinement       'Apex3 (Bruker, 2017)'
_computing_data_collection       'Apex3 (Bruker, 2017)'
_computing_data_reduction        'Apex3 (Bruker, 2017)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_measurement_method       '\w and \f scans to fill Ewald sphere'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2219
_diffrn_reflns_av_unetI/netI     0.1007
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            60653
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.531
_diffrn_source                   'Incotec 1myS'
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_description       block
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         7395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.1827
_refine_ls_R_factor_gt           0.1266
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+24.8850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2552
_refine_ls_wR_factor_ref         0.2786
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4673
_reflns_number_total             7395
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj03552a2.cif
_cod_data_source_block           r_CCDC2
_cod_depositor_comments
;

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C36 H26 Cu2 F12 N4 O6 P2'
_cod_original_formula_weight         1027.63
_cod_original_formula_moiety         'C36 H26 Cu2 N4 O6, 2(F6 P)'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        1948.3(10)
_cod_database_code               7060251
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              87722