Homoleptic gallium(III) and indium(III) <i>tris</i>(flavonolate) complexes: influence of the metal ion on antibacterial activity and mammalian cell viability.
Burke, Kirralee J.; Duffin, Rebekah N.; Andrews, Philip C.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 16201–16218; doi:10.1039/d5dt02012c

data_7719656
_publ_section_title
;
 Homoleptic gallium(III) and indium(III) <i>tris</i>(flavonolate)
 complexes: influence of the metal ion on antibacterial activity and
 mammalian cell viability.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16201
_journal_page_last               16218
_journal_paper_doi               10.1039/d5dt02012c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C54 H45 In O18, 3[[CH2Cl2]]'
_chemical_formula_sum            'C57 H51 Cl6 In O18'
_chemical_formula_weight         1351.49
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-07-12
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-04-03 deposited with the CCDC.	2025-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   15.6033(2)
_cell_length_b                   15.6033(2)
_cell_length_c                   39.9739(5)
_cell_measurement_reflns_used    37379
_cell_measurement_temperature    127.99(10)
_cell_measurement_theta_max      79.3050
_cell_measurement_theta_min      3.9310
_cell_volume                     8428.30(19)
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      127.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_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   -121.00 -45.00   0.50    0.50    --  -50.19 -18.00-163.00  152
  2  \w    -55.00  22.00   0.50    0.50    --  -50.19  18.00   5.00  154
  3  \w    -21.00  55.00   0.50    0.50    --   50.19 -18.00-163.00  152
  4  \w     46.00 123.00   0.50    0.50    --   50.19  18.00   5.00  154
  5  \w   -161.00 -85.00   0.50    1.00    --  -90.00 -18.00-163.00  152
  6  \w    -95.00 -17.00   0.50    1.00    --  -90.00  18.00   5.00  156
  7  \w     40.00 116.00   0.50    1.00    --  111.50 -18.00-163.00  152
  8  \w    107.00 178.00   0.50    1.00    --  111.50  18.00   5.00  142
  9  \w    -55.00  22.00   0.50    0.50    --  -50.19  37.00-150.00  154
 10  \w    -99.00 -44.00   0.50    0.50    --  -50.19   0.00  30.00  110
 11  \w   -119.00 -73.00   0.50    0.50    --  -50.19-125.00-150.00   92
 12  \w     34.00  93.00   0.50    0.50    --   50.19-125.00  60.00  118
 13  \w    -85.00 -21.00   0.50    1.00    --  -90.00 125.00 120.00  128
 14  \w    -85.00 -21.00   0.50    1.00    --  -90.00 125.00  60.00  128
 15  \w     41.00  76.00   0.50    1.00    --  111.50 -45.00 120.00   70
 16  \w     41.00  76.00   0.50    1.00    --  111.50 -45.00  30.00   70
 17  \w     41.00  76.00   0.50    1.00    --  111.50 -45.00   0.00   70
 18  \w     40.00  66.00   0.50    1.00    --  111.50 -30.00-180.00   52
 19  \w     40.00  66.00   0.50    1.00    --  111.50 -30.00 -90.00   52
 20  \w     41.00  76.00   0.50    1.00    --  111.50 -45.00-120.00   70
 21  \w    107.00 178.00   0.50    1.00    --  111.50  15.00 120.00  142
 22  \w    107.00 178.00   0.50    1.00    --  111.50  15.00 120.00  142
 23  \w     41.00 106.00   0.50    1.00    --  111.50 -94.00 -90.00  130
 24  \w     41.00 106.00   0.50    1.00    --  111.50 -94.00-150.00  130
 25  \w     41.00 106.00   0.50    1.00    --  111.50 -94.00 150.00  130
 26  \w     41.00  76.00   0.50    1.00    --  111.50 -45.00 -30.00   70
 27  \w    107.00 178.00   0.50    1.00    --  111.50  15.00-150.00  142
 28  \w     41.00  76.00   0.50    1.00    --  111.50 -45.00-150.00   70
 29  \w     41.00  76.00   0.50    1.00    --  111.50 -45.00  60.00   70
 30  \w     41.00 106.00   0.50    1.00    --  111.50 -94.00-120.00  130
 31  \w     41.00 106.00   0.50    1.00    --  111.50 -94.00  30.00  130
 32  \w     41.00 106.00   0.50    1.00    --  111.50 -94.00   0.00  130
 33  \w     41.00 106.00   0.50    1.00    --  111.50 -94.00 120.00  130
 34  \w     40.00  65.00   0.50    1.00    --  111.50 -30.00 120.00   50
 35  \w     41.00  66.00   0.50    1.00    --  111.50 -45.00-180.00   50
 36  \w    110.00 150.00   0.50    1.00    --  111.50  30.00 150.00   80
 37  \w     42.00 106.00   0.50    1.00    --  111.50 -94.00  60.00  128
 38  \w     70.00 106.00   0.50    1.00    --  111.50 -94.00-180.00   72
 39  \w     41.00  92.00   0.50    1.00    --  111.50 -94.00  90.00  102
 40  \w     47.00  73.00   0.50    1.00    --  111.50 -94.00  30.00   52
 41  \w     42.00  68.00   0.50    1.00    --  111.50 -94.00-150.00   52
 42  \w    145.00 178.00   0.50    1.00    --  111.50  30.00  60.00   66
 43  \w     41.00  66.00   0.50    1.00    --  111.50 -45.00 -60.00   50
 44  \w     47.00  99.00   0.50    1.00    --  111.50 -94.00 -30.00  104
 45  \w     50.00  91.00   0.50    1.00    --  111.50 -94.00 -60.00   82
 46  \w    114.00 161.00   0.50    1.00    --  111.50  61.00  30.00   94
 47  \w     58.00  90.00   0.50    1.00    --  111.50-125.00-180.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1138905000
_diffrn_orient_matrix_UB_12      0.0613178000
_diffrn_orient_matrix_UB_13      -0.0012648000
_diffrn_orient_matrix_UB_21      0.0048398000
_diffrn_orient_matrix_UB_22      -0.0208761000
_diffrn_orient_matrix_UB_23      0.0374242000
_diffrn_orient_matrix_UB_31      0.0041914000
_diffrn_orient_matrix_UB_32      -0.0936738000
_diffrn_orient_matrix_UB_33      -0.0091430000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            50797
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.410
_diffrn_reflns_theta_min         3.949
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.626
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.000048(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         4084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0378P)^2^+25.3646P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0845
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3967
_reflns_number_total             4084
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02012c2.cif
_cod_data_source_block           kb_in6_1_auto
_cod_depositor_comments
'Adding full bibliography for 7719654--7719657.cif.'
_cod_original_cell_volume        8428.3(2)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7719656
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'In O C H'
_shelx_estimated_absorpt_t_max   0.692
_shelx_estimated_absorpt_t_min   0.417
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C3(H3), C11(H11), C6(H6), C5(H5), C4(H4)
2.b Idealised Me refined as rotating group:
 C00I(H00A,H00B,H00C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 339 electrons were 
found in a volume of 2038A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
3[[CH2Cl2]] per formula unit 
which account for 342 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.373
_oxdiff_exptl_absorpt_empirical_full_min 0.819