Are the metal identity and stoichiometry of metal complexes important for colchicine site binding and inhibition of tubulin polymerization?
Besleaga, Iuliana; Raptová, Renáta; Stoica, Alexandru-Constantin; Milunovic, Miljan N. M.; Zalibera, Michal; Bai, Ruoli; Igaz, Nóra; Reynisson, Jóhannes; Kiricsi, Mónika; Enyedy, Éva A; Rapta, Peter; Hamel, Ernest; Arion, Vladimir B.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 12349–12369; doi:10.1039/d4dt01469c

data_7716517
_publ_section_title
;
 Are the metal identity and stoichiometry of metal complexes important for
 colchicine site binding and inhibition of tubulin polymerization?
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12349
_journal_page_last               12369
_journal_paper_doi               10.1039/d4dt01469c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C20 H25 Cl N5 O2 Pd S, (H2 O)'
_chemical_formula_sum            'C20 H25 Cl2 N5 O2 Pd S'
_chemical_formula_weight         576.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2yc'
_space_group_name_H-M_alt        'I 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;FinalCif V137 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-06-24 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.430(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.9557(12)
_cell_length_b                   15.1993(13)
_cell_length_c                   24.0558(18)
_cell_measurement_reflns_used    34491
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.13
_cell_measurement_theta_min      2.00
_cell_volume                     4983.0(7)
_computing_cell_refinement
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_data_reduction
' X-Area Integrate 2.5.3.0 (STOE, 2021) X-Area LANA 2.7.5.0 (STOE, 2022)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS (G. Sheldrick)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1163
_diffrn_reflns_av_unetI/netI     0.1109
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            54996
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        22.985
_diffrn_reflns_theta_max         22.985
_diffrn_reflns_theta_min         2.680
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_T_max  0.9933
_exptl_absorpt_correction_T_min  0.6452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       plate
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3428
_refine_ls_number_restraints     239
_refine_ls_restrained_S_all      0.827
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0303P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0687
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1950
_reflns_number_total             3428
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01469c2.cif
_cod_data_source_block           iube520_sq
_cod_depositor_comments
'Adding full bibliography for 7716513--7716520.cif.'
_cod_database_code               7716517
_shelxl_version_number           2014-3
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.876
_shelx_estimated_absorpt_t_max   0.979
_shelx_res_checksum              59410
_shelx_hkl_checksum              5022
_shelx_fab_checksum              19682