Implementing the design cues of dissociation dynamics and transmetalation in gallium(iii) complexes to promote the anti-proliferative activity of ligands targeting intracellular iron(ii) trafficking.
Dharmasivam, Mahendiran; Faiz, Sadia; Kaya, Busra; Wijesinghe, Tharushi P.; Suleymanoglu, Mediha; Azad, Mahan Gholam; Richardson, Vera; Zahoor, Ameer Fawad; Kalinowski, Danuta; Lewis, William; Bernhardt, Paul V.; Anjum, Rukhsana; Richardson, Des R.; Chemical science 17 (2026) 6546–6563; doi:10.1039/d5sc06084b

data_1576512
_publ_section_title
;
 Implementing the design cues of dissociation dynamics and transmetalation
 in gallium(iii) complexes to promote the anti-proliferative activity of
 ligands targeting intracellular iron(ii) trafficking.
;
_journal_issue                   13
_journal_name_full               'Chemical science'
_journal_page_first              6546
_journal_page_last               6563
_journal_paper_doi               10.1039/d5sc06084b
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C25 H17 Cl2 N3 O2 Zn, C H2 Cl2'
_chemical_formula_sum            'C26 H19 Cl4 N3 O2 Zn'
_chemical_formula_weight         612.61
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2025-02-17T09:00:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2025-02-17 deposited with the CCDC.	2025-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                118.435(3)
_cell_angle_beta                 91.579(3)
_cell_angle_gamma                114.295(3)
_cell_formula_units_Z            2
_cell_length_a                   11.6154(11)
_cell_length_b                   11.9297(12)
_cell_length_c                   11.8935(12)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.35
_cell_measurement_theta_min      4.4
_cell_measurement_wavelength     1.54184
_cell_volume                     1268.5(2)
_computing_cell_refinement       'SAINT V8.40B integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'PHOTON III CPAD'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_orient_matrix_UB_11      -0.039543
_diffrn_orient_matrix_UB_12      -0.073139
_diffrn_orient_matrix_UB_13      -0.097828
_diffrn_orient_matrix_UB_21      0.042918
_diffrn_orient_matrix_UB_22      0.079371
_diffrn_orient_matrix_UB_23      -0.017912
_diffrn_orient_matrix_UB_31      0.079176
_diffrn_orient_matrix_UB_32      -0.014231
_diffrn_orient_matrix_UB_33      -0.004662
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.167
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            32185
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_reduction_process
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        63.484
_diffrn_reflns_theta_max         63.483
_diffrn_reflns_theta_min         4.349
_diffrn_source_type              'INCOATEC I\mS DIAMONDII'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.475
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.802
_refine_diff_density_min         -1.243
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+2.0476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1019
_reflns_Friedel_coverage         0
_reflns_number_gt                3735
_reflns_number_total             4140
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc06084b2.cif
_cod_data_source_block           cu_2402znl11
_cod_depositor_comments
'Adding full bibliography for 1576509--1576516.cif.'
_cod_database_code               1576512
_shelx_estimated_absorpt_t_min   0.407
_shelx_estimated_absorpt_t_max   0.811
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              82306