Anticancer potential of NSAID-derived tris(pyrazolyl)methane ligands in iron(II) sandwich complexes.
Gobbo, Alberto; Pereira, Sarah A. P.; Mota, Fátima A R; Sinenko, Irina; Glinkina, Kseniya; Rocchi, Dario; Guelfi, Massimo; Biver, Tarita; Donati, Chiara; Zacchini, Stefano; Saraiva, M Lúcia M F S; Dyson, Paul J.; Marchetti, Fabio; Dalton transactions (Cambridge, England : 2003) 53 (2024) 13503–13514; doi:10.1039/d4dt00920g

data_7716773
_publ_section_title
;
 Anticancer potential of NSAID-derived tris(pyrazolyl)methane ligands in
 iron(II) sandwich complexes.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13503
_journal_page_last               13514
_journal_paper_doi               10.1039/d4dt00920g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C20 H20 F12 Fe N12 P2'
_chemical_formula_weight         774.27
_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-2017/1
_audit_update_record
;
2024-03-12 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.792(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.5010(6)
_cell_length_b                   16.7642(14)
_cell_length_c                   11.2100(10)
_cell_measurement_reflns_used    8499
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.163
_cell_measurement_theta_min      2.189
_cell_volume                     1406.6(2)
_computing_cell_refinement       'APEX3 (Bruker AXS, 2015)'
_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  'XCIF 2014/2 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'PHOTONII area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1443
_diffrn_reflns_av_unetI/netI     0.0933
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20477
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.189
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.4302
_exptl_absorpt_correction_T_min  0.3106
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1094 (selected reflections only, before parameter refinement)
 R(int) =  0.0657 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_description       prism
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0638
_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^)+(0.0413P)^2^+5.1772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1434
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2243
_reflns_number_total             3058
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00920g2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7716773--7716774.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7716773
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.887
_shelx_estimated_absorpt_t_max   0.913
_shelx_res_checksum              62501
_shelx_hkl_checksum              54546