The effect of gallic acid on the copper(ii) complex of N-(methylpyridin-2-yl)-amidino-O-methylurea: crystal structure, DNA interactions, in vitro cytotoxicity and antibacterial activity
Nonkuntod, Prangtip; Boonmak, Jaursup; Senawong, Thanaset; Soikum, Chaiyaporn; Chaveerach, Prapansak; Watwiangkham, Athis; Suthirakun, Suwit; Chaveerach, Unchulee; New Journal of Chemistry 47 (2023) 12259–12273; doi:10.1039/D3NJ00446E

data_7062536
_publ_section_title
;
 The effect of gallic acid on the copper(ii) complex of
 N-(methylpyridin-2-yl)-amidino-O-methylurea: crystal structure, DNA
 interactions, in vitro cytotoxicity and antibacterial activity
;
_journal_issue                   26
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12259
_journal_page_last               12273
_journal_paper_doi               10.1039/D3NJ00446E
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C32 H46 Cl2 Cu2 N10 O17'
_chemical_formula_weight         1040.77
_chemical_name_systematic
'3,4,5-trihydroxybenzoato-N-methyl(pyridine-2-yl)cyanoguanidinecopper(II)chloride trihydrate'
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-08-25 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.0320(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.3859(5)
_cell_length_b                   6.7939(2)
_cell_length_c                   25.8663(9)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.984
_cell_measurement_theta_min      3.106
_cell_volume                     2120.55(13)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       BrukerAPEX2
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    SHELXL
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Bruker D8 QUEST PHOTON 100
;
_diffrn_measurement_method       '\fand\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            43596
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.019
_diffrn_reflns_theta_min         3.105
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         4174
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0496P)^2^+1.7900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.1008
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3182
_reflns_number_total             4174
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj00446e2.cif
_cod_data_source_block           326J2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7062536
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.820
_shelx_estimated_absorpt_t_max   0.942
_shelx_res_checksum              27187