Oxidative DNA cleavage mediated by a new unexpected [Pd(BAPP)][PdCl4] complex (BAPP = 1,4-bis(3-aminopropyl)piperazine): crystal structure, DNA binding and cytotoxic behavior
Ragab, Mona S.; Shehata, Mohamed R.; Shoukry, Mohamed M.; Haukka, Matti; Ragheb, Mohamed A.; RSC Advances 12 (2022) 1871–1884; doi:10.1039/D1RA07793G

data_7244194
_publ_section_title
;
 Oxidative DNA cleavage mediated by a new unexpected [Pd(BAPP)][PdCl4]
 complex (BAPP = 1,4-bis(3-aminopropyl)piperazine): crystal structure, DNA
 binding and cytotoxic behavior
;
_journal_issue                   3
_journal_name_full               'RSC Advances'
_journal_page_first              1871
_journal_page_last               1884
_journal_paper_doi               10.1039/D1RA07793G
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C10 H24 N4 Pd, Cl4 Pd'
_chemical_formula_sum            'C10 H24 Cl4 N4 Pd2'
_chemical_formula_weight         554.93
_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
_audit_block_doi                 10.5517/ccdc.csd.cc27sbp2
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-20 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                76.030(2)
_cell_angle_beta                 83.160(2)
_cell_angle_gamma                69.500(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5750(2)
_cell_length_b                   9.0820(4)
_cell_length_c                   12.9300(4)
_cell_measurement_reflns_used    5066
_cell_measurement_temperature    571(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     914.64(6)
_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
'CrystaMaker X (CrystalMaker Software ltd., 2020)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      571(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker AXS, KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8524
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_min         2.961
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.545
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_description       needle
_exptl_crystal_F_000             544
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         4148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0215P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0762
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3046
_reflns_number_total             4148
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra07793g2.cif
_cod_data_source_block           Shehata
_cod_database_code               7244194
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              52774