Synthesis, characterization, and biomedical evaluation of ethylene-bridged tetra-NHC Pd(ii), Pt(ii) and Au(iii) complexes, with apoptosis-inducing properties in cisplatin-resistant neuroblastoma cells
Büchele, Wolfgang R. E.; Schlachta, Tim P.; Gebendorfer, Andreas L.; Pamperin, Jenny; Richter, Leon F.; Sauer, Michael J.; Prokop, Aram; Kühn, Fritz E.; RSC Advances 14 (2024) 10244–10254; doi:10.1039/D4RA01195C

data_7248354
_publ_section_title
;
 Synthesis, characterization, and biomedical evaluation of
 ethylene-bridged tetra-NHC Pd(ii), Pt(ii) and Au(iii) complexes, with
 apoptosis-inducing properties in cisplatin-resistant neuroblastoma cells
;
_journal_issue                   15
_journal_name_full               'RSC Advances'
_journal_page_first              10244
_journal_page_last               10254
_journal_paper_doi               10.1039/D4RA01195C
_journal_volume                  14
_journal_year                    2024
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C20 H24 N8 Pd, 2(F6 P)'
_chemical_formula_sum            'C20 H24 F12 N8 P2 Pd'
_chemical_formula_weight         772.81
_chemical_name_systematic        PdL15
_space_group_IT_number           130
_space_group_name_Hall           '-P 4a 2ac'
_space_group_name_H-M_alt        'P 4/n c c :2'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      130
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2023-10-05 deposited with the CCDC.	2024-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4513(6)
_cell_length_b                   13.4513(6)
_cell_length_c                   16.2016(13)
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.6904
_cell_measurement_theta_min      2.5142
_cell_volume                     2931.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_collection       'APEX 4 Control Software (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL (Sheldrick, 2018), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            105271
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1536
_exptl_crystal_recrystallization_method 'MeCN/Et2O Vapor Diffusion'
_exptl_crystal_size_max          0.139
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.117
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1410
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0238
_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^)+(0.0187P)^2^+4.9814P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0565
_reflns_number_gt                1100
_reflns_number_total             1410
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d4ra01195c2.cif
_cod_data_source_block           mo_geban6_0m_sq
_cod_original_cell_volume        2931.5(4)
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_database_code               7248354
_shelx_res_checksum              32861
_shelx_hkl_checksum              11951
_shelx_fab_checksum              14282