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_7716518
_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         'C42 H52 Fe N10 O4 S2, N O3, 0.65(C H4 O)'
_chemical_formula_sum            'C42.65 H54.6 Fe N11 O7.65 S2'
_chemical_formula_weight         963.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2024-06-24 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.706(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8583(16)
_cell_length_b                   13.8926(7)
_cell_length_c                   21.7744(17)
_cell_measurement_reflns_used    63632
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.08
_cell_measurement_theta_min      1.96
_cell_volume                     4858.1(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 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0792
_diffrn_reflns_av_unetI/netI     0.1155
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            52257
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         1.825
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  0.9722
_exptl_absorpt_correction_T_min  0.7265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       'triangular plate'
_exptl_crystal_F_000             2027
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.529
_refine_diff_density_min         -1.189
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         9210
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1554
_refine_ls_R_factor_gt           0.0851
_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^)+(0.1322P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2017
_refine_ls_wR_factor_ref         0.2308
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4536
_reflns_number_total             9210
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01469c2.cif
_cod_data_source_block           iub455sr
_cod_depositor_comments
'Adding full bibliography for 7716513--7716520.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C42.65 H54.60 Fe N11 O7.65 S2'
_cod_database_code               7716518
_shelx_estimated_absorpt_t_min   0.914
_shelx_estimated_absorpt_t_max   0.995
_shelxl_version_number           2014-3
_shelx_res_checksum              55387
_shelx_hkl_checksum              66202