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_1576511
_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         'C13 H16 N4 O S'
_chemical_formula_sum            'C13 H16 N4 O S'
_chemical_formula_weight         276.36
_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             2019-10-03
_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                 104.638(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9480(4)
_cell_length_b                   8.2148(3)
_cell_length_c                   14.0992(5)
_cell_measurement_reflns_used    3134
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.1740
_cell_measurement_theta_min      6.3220
_cell_volume                     1338.93(9)
_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 5.2930
_diffrn_detector_type            'Agilent Diffraction Atlas detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.971
_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    -10.00  30.00   2.00    2.00    --  -39.19  38.00 -30.00   20
  2  \w      4.00  30.00   2.00    2.00    --  -39.19  19.00-180.00   13
  3  \w     -5.00  25.00   2.00    2.00    --  -39.19  19.00  30.00   15
  4  \w      1.00  35.00   2.00    2.00    --  -39.19  19.00 -60.00   17
  5  \w   -125.00 -53.00   2.00    2.00    --  -39.19 178.00   0.00   36
  6  \w     80.00 124.00   2.00    2.00    --   39.19 178.00  30.00   22
  7  \w     41.00  87.00   2.00    2.00    --  106.69-111.00  30.00   23
  8  \w     30.00  56.00   2.00    2.00    --  106.69 -30.00-150.00   13
  9  \w     27.00  53.00   2.00    2.00    --  106.69 -30.00  30.00   13
 10  \w     29.00  57.00   2.00    2.00    --  106.69 -30.00 -90.00   14
 11  \w     27.00  53.00   2.00    2.00    --  106.69 -30.00 -60.00   13
 12  \w     75.00 107.00   2.00    2.00    --  106.69-111.00-150.00   16
 13  \w    124.00 176.00   2.00    2.00    --  106.69 111.00 -90.00   26
 14  \w     52.00 108.00   2.00    2.00    --  106.69-111.00 -60.00   28
 15  \w     29.00  57.00   2.00    2.00    --  106.69 -30.00   0.00   14
 16  \w    107.00 175.00   2.00    2.00    --  106.69 111.00   0.00   34
 17  \w     80.00 158.00   2.00    2.00    --  106.69  45.00-180.00   39
 18  \w     29.00  57.00   2.00    2.00    --  106.69 -30.00-120.00   14
;
_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      0.0143651000
_diffrn_orient_matrix_UB_12      -0.0535012000
_diffrn_orient_matrix_UB_13      -0.1009756000
_diffrn_orient_matrix_UB_21      0.0072097000
_diffrn_orient_matrix_UB_22      -0.1790605000
_diffrn_orient_matrix_UB_23      0.0334658000
_diffrn_orient_matrix_UB_31      -0.1323096000
_diffrn_orient_matrix_UB_32      -0.0156166000
_diffrn_orient_matrix_UB_33      -0.0378361000
_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  0.0183
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5093
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.294
_diffrn_reflns_theta_min         3.824
_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    2.135
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.499
_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 yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_recrystallization_method 'crystallised from dichloromethane'
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.119
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0454P)^2^+0.4253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0840
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2392
_reflns_number_total             2567
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc06084b2.cif
_cod_data_source_block           drr19_s1885
_cod_depositor_comments
'Adding full bibliography for 1576509--1576516.cif.'
_cod_original_cell_volume        1338.92(9)
_cod_database_code               1576511
_sydney_internal_submission_code drr19_s1885
_sydney_internal_submission_date 2019-09-03
_sydney_internal_submission_number s1885
_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 2019-10-03
_sydney_internal_collection_user wlew0588
_sydney_internal_process_date    2019-10-03
_sydney_internal_process_user    wlew0588
_sydney_internal_solution_date   2019-10-03
_sydney_internal_solution_user   wlew0588
_sydney_internal_refine_date     2019-10-03
_sydney_internal_refine_user     wlew0588
_sydney_internal_check_and_archive_date 2019-10-03
_sydney_internal_check_user      wlew0588
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C13H16N4OS
_chemical_oxdiff_usercomment     SF-54
_reflns_odcompleteness_completeness 99.69
_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, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C)
;
_shelx_res_checksum              23996
_olex2_date_sample_submission    2019-09-03
_olex2_exptl_crystal_mounting_method 'in paratone on a micromount'
_olex2_submission_original_sample_id SF-54
_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 1.198
_oxdiff_exptl_absorpt_empirical_full_min 0.878