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_1576510
_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         'C24 H16 N4 O2'
_chemical_formula_sum            'C24 H16 N4 O2'
_chemical_formula_weight         392.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-09-27
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_audit_update_record
;
2020-02-09 deposited with the CCDC.	2025-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.923(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.0168(5)
_cell_length_b                   18.9903(19)
_cell_length_c                   16.5285(14)
_cell_measurement_reflns_used    1525
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.0070
_cell_measurement_theta_min      3.5650
_cell_volume                     1860.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 10.5861
_diffrn_detector_type            'Agilent Diffraction Atlas detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -36.00  36.00   1.00   15.00    --  -39.07  57.00  90.00   72
  2  \w     -3.00  31.00   1.00   15.00    --  -39.07  19.00  60.00   34
  3  \w    -42.00  27.00   1.00   15.00    --  -39.07  57.00-180.00   69
  4  \w      3.00  29.00   1.00   15.00    --  -39.07  19.00 -30.00   26
  5  \w     97.00 130.00   1.00   15.00    --   39.07 178.00  30.00   33
  6  \w     97.00 124.00   1.00   15.00    --   39.07 178.00-180.00   27
  7  \w    104.00 137.00   1.00   60.00    --  106.69 112.00 150.00   33
  8  \w     50.00 107.00   1.00   60.00    --  106.69-112.00-180.00   57
  9  \w     34.00  62.00   1.00   60.00    --  106.69 -45.00  90.00   28
 10  \w     30.00  57.00   1.00   60.00    --  106.69 -30.00 150.00   27
 11  \w     27.00  52.00   1.00   60.00    --  106.69 -30.00  60.00   25
 12  \w     31.00  56.00   1.00   60.00    --  106.69 -30.00-150.00   25
 13  \w     27.00  54.00   1.00   60.00    --  106.69-112.00  90.00   27
 14  \w     84.00 109.00   1.00   60.00    --  106.69-112.00  90.00   25
 15  \w    140.00 178.00   1.00   60.00    --  106.69 112.00 150.00   38
 16  \w     42.00  91.00   1.00   60.00    --  106.69 -61.00-180.00   49
 17  \w     31.00  88.00   1.00   60.00    --  106.69 -95.00  90.00   57
 18  \w     77.00 176.00   1.00   60.00    --  106.69  30.00 -30.00   99
;
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova-Duo, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1732695000
_diffrn_orient_matrix_UB_12      -0.0373495000
_diffrn_orient_matrix_UB_13      0.0655358000
_diffrn_orient_matrix_UB_21      0.0859960000
_diffrn_orient_matrix_UB_22      0.0718945000
_diffrn_orient_matrix_UB_23      0.0357034000
_diffrn_orient_matrix_UB_31      -0.1735098000
_diffrn_orient_matrix_UB_32      -0.0018548000
_diffrn_orient_matrix_UB_33      0.0584384000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_wavelength_determination fundamental
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7361
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.520
_diffrn_reflns_theta_min         4.657
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_target            Cu
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       needle
_exptl_crystal_F_000             816
_exptl_crystal_recrystallization_method
'diffusion of diethyl ether vapour into a chloroform solution'
_exptl_crystal_size_max          0.548
_exptl_crystal_size_mid          0.031
_exptl_crystal_size_min          0.016
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         3609
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0781
_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^)+(0.0434P)^2^+2.2506P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.1872
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2450
_reflns_number_total             3609
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc06084b2.cif
_cod_data_source_block           drr19_s1873
_cod_depositor_comments
'Adding full bibliography for 1576509--1576516.cif.'
_cod_database_code               1576510
_sydney_internal_submission_code drr19_s1873
_sydney_internal_submission_date 2019-08-26
_sydney_internal_submission_number s1783
_sydney_internal_client_code     rukh
_sydney_internal_client_email    rukhsanaanjum@yahoo.com
_sydney_internal_client_name     'Rukhsana Anjum'
_sydney_internal_supervisor_code drr
_sydney_internal_supervisor_name 'Des Richardson'
_sydney_internal_collection_date 2019-09-24
_sydney_internal_collection_user wlew0588
_sydney_internal_process_date    2019-09-27
_sydney_internal_process_user    wlew0588
_sydney_internal_solution_date   2019-09-27
_sydney_internal_solution_user   wlew0588
_sydney_internal_refine_date     2019-09-27
_sydney_internal_refine_user     wlew0588
_sydney_internal_check_and_archive_date 2019-09-27
_sydney_internal_check_user      wlew0588
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C24H16N4O2
_chemical_oxdiff_usercomment     SF-36
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
O1A \\sim C21A \\sim C19A \\sim C14A \\sim C23A \\sim C15A \\sim C20A \\sim
C16A \\sim C22A \\sim C17A \\sim C24A \\sim C18A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
3. Same fragment restrains
{O1, C14, C15, C16, C17, C18, C19, C20, C21, C22, C23, C24} sigma for 1-2:
0.02, 1-3: 0.04
as in
{O1A, C14A, C15A, C16A, C17A, C18A, C19A, C20A, C21A, C22A, C23A, C24A}
4. Others
 Sof(O1A)=Sof(C14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=
 Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=
 Sof(H21A)=Sof(C22A)=Sof(C23A)=Sof(C24A)=Sof(H24A)=1-FVAR(1)
 Sof(O1)=Sof(C14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(C18)=
 Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(C22)=
 Sof(C23)=Sof(C24)=Sof(H24)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24), C15A(H15A),
 C16A(H16A), C18A(H18A), C19A(H19A), C20A(H20A), C21A(H21A), C24A(H24A)
;
_shelx_res_checksum              30230
_olex2_date_sample_data_collection 2019-09-24
_olex2_date_sample_submission    2019-08-26
_olex2_exptl_crystal_mounting_method 'in paratone on a micromount'
_olex2_submission_original_sample_id SF-36
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.351
_oxdiff_exptl_absorpt_empirical_full_min 0.667