In Vitro Antibacterial Activities and Calf Thymus DNA–Bovine Serum Albumin Interactions of Tridentate NNO Hydrazone Schiff Base–Metal Complexes
Triviño-Rojas, Maida Katherine; Jiménez-Lopez, Santiago José; D’Vries, Richard; Aragón-Muriel, Alberto; Polo-Cerón, Dorian; Inorganics 13 (2025) 213–; doi:10.3390/inorganics13070213

data_1575053
_publ_section_title
;
 In Vitro Antibacterial Activities and Calf Thymus DNA--Bovine Serum
 Albumin Interactions of Tridentate NNO Hydrazone Schiff Base--Metal
 Complexes
;
_journal_issue                   7
_journal_name_full               Inorganics
_journal_page_first              213
_journal_paper_doi               10.3390/inorganics13070213
_journal_volume                  13
_journal_year                    2025
_chemical_formula_moiety         'C12 H10 Br N3 O'
_chemical_formula_sum            'C12 H10 Br N3 O'
_chemical_formula_weight         292.13
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.75640(10)
_cell_length_b                   12.4294(4)
_cell_length_c                   32.2384(10)
_cell_measurement_reflns_used    15124
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.91
_cell_measurement_wavelength     0.71073
_cell_volume                     2306.61(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1017
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            18864
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.385
_diffrn_reflns_theta_min         3.278
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    3.550
_exptl_absorpt_correction_T_max  0.2693
_exptl_absorpt_correction_T_min  0.1651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0751P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1342
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1364
_reflns_number_total             2345
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Bromehydrazone.cif
_cod_data_source_block           Bromehydrazone
_cod_database_code               1575053
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.214
_shelx_estimated_absorpt_t_max   0.664
_shelx_res_checksum              87723
_shelx_hkl_checksum              17196