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_7248355
_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 H36 N8 Pt, 2(F6 P)'
_chemical_formula_sum            'C20 H36 F12 N8 P2 Pt'
_chemical_formula_weight         873.59
_chemical_name_systematic        PtL13
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 122.799(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.0841(18)
_cell_length_b                   10.8943(8)
_cell_length_c                   13.7057(11)
_cell_measurement_reflns_used    9350
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.5045
_cell_measurement_theta_min      2.9782
_cell_volume                     2897.3(4)
_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                 ' Bruker Photon-100 CMOS '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker D8 Venture '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            74241
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    5.060
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.003
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1712
_exptl_crystal_recrystallization_method 'MeCN/Et2O Vapor Diffusion'
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         3182
_refine_ls_number_restraints     621
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0161
_refine_ls_R_factor_gt           0.0138
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0059P)^2^+5.2187P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0293
_refine_ls_wR_factor_ref         0.0304
_reflns_number_gt                2884
_reflns_number_total             3182
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d4ra01195c2.cif
_cod_data_source_block           bucyo1_2_0m
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7248355
_shelx_res_checksum              4789
_shelx_hkl_checksum              47641