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_7719655
_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         'C51 H39 In O15'
_chemical_formula_sum            'C51 H39 In O15'
_chemical_formula_weight         1006.64
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_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            2
_cell_length_a                   16.6961(2)
_cell_length_b                   16.6961(2)
_cell_length_c                   8.98320(10)
_cell_measurement_reflns_used    14841
_cell_measurement_temperature    128.00(10)
_cell_measurement_theta_max      78.5510
_cell_measurement_theta_min      4.8920
_cell_volume                     2168.66(4)
_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      128.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_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    -86.00 -13.00   0.50    0.50    --  -50.44 125.00-150.00  146
  2  \w    -80.00 -18.00   0.50    1.00    --  -90.00  91.00  54.00  124
  3  \w    -76.00  21.00   0.50    0.50    --  -50.44  91.00  54.00  194
  4  \w    -99.00 -44.00   0.50    0.50    --  -50.44   0.00 120.00  110
  5  \w    -99.00 -44.00   0.50    0.50    --  -50.44   0.00  60.00  110
  6  \w   -161.00 -79.00   0.50    1.00    --  -90.00 -91.00 -59.00  164
  7  \w   -119.00 -73.00   0.50    0.50    --  -50.44-125.00-180.00   92
  8  \w     41.00  76.00   0.50    1.00    --  111.50 -45.00 -60.00   70
  9  \w     43.00  74.00   0.50    1.00    --  111.50 -45.00-150.00   62
 10  \w     44.00  72.00   0.50    1.00    --  111.50 -45.00   0.00   56
 11  \w     41.00  66.00   0.50    1.00    --  111.50 -45.00 -30.00   50
 12  \w     40.00  65.00   0.50    1.00    --  111.50 -30.00 -30.00   50
 13  \w     42.00  75.00   0.50    1.00    --  111.50 -45.00  30.00   66
 14  \w     41.00  76.00   0.50    1.00    --  111.50 -45.00  60.00   70
 15  \w     46.00  76.00   0.50    1.00    --  111.50 -45.00  90.00   60
 16  \w     40.00  65.00   0.50    1.00    --  111.50 -30.00  90.00   50
 17  \w     40.00  66.00   0.50    1.00    --  111.50 -30.00 120.00   52
 18  \w     40.00  66.00   0.50    1.00    --  111.50 -30.00  60.00   52
 19  \w     40.00  65.00   0.50    1.00    --  111.50 -30.00 -90.00   50
 20  \w     40.00  66.00   0.50    1.00    --  111.50 -30.00-120.00   52
 21  \w     40.00  65.00   0.50    1.00    --  111.50 -30.00-150.00   50
 22  \w     41.00 106.00   0.50    1.00    --  111.50 -94.00-120.00  130
 23  \w     76.00 102.00   0.50    1.00    --  111.50 -94.00-180.00   52
 24  \w     79.00 106.00   0.50    1.00    --  111.50 -94.00-150.00   54
 25  \w     46.00  75.00   0.50    1.00    --  111.50 -94.00-150.00   58
 26  \w     59.00 104.00   0.50    1.00    --  111.50 -94.00 -90.00   90
 27  \w     41.00 106.00   0.50    1.00    --  111.50 -91.00 -59.00  130
 28  \w     47.00  72.00   0.50    1.00    --  111.50 -94.00 -60.00   50
 29  \w     41.00  76.00   0.50    1.00    --  111.50 -94.00   0.00   70
 30  \w    -20.00  76.00   0.50    0.50    --   50.44 -91.00 -59.00  192
 31  \w    104.00 170.00   0.50    1.00    --  111.50  45.00 -30.00  132
 32  \w    101.00 178.00   0.50    1.00    --  111.50  91.00  54.00  154
 33  \w    110.00 166.00   0.50    1.00    --  111.50 125.00 -30.00  112
;
_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      0.0153335000
_diffrn_orient_matrix_UB_12      -0.0766640000
_diffrn_orient_matrix_UB_13      0.0652292000
_diffrn_orient_matrix_UB_21      0.1028267000
_diffrn_orient_matrix_UB_22      0.0554642000
_diffrn_orient_matrix_UB_23      -0.0443493000
_diffrn_orient_matrix_UB_31      0.0233507000
_diffrn_orient_matrix_UB_32      0.0489497000
_diffrn_orient_matrix_UB_33      0.1522202000
_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  0.0324
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            23947
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.148
_diffrn_reflns_theta_min         4.923
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.996
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69344
_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    1.542
_exptl_crystal_description       block
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0370P)^2^+1.4134P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0826
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2915
_reflns_number_total             3134
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02012c2.cif
_cod_data_source_block           kb_in5_1_auto
_cod_depositor_comments
'Adding full bibliography for 7719654--7719657.cif.'
_cod_original_cell_volume        2168.66(6)
_cod_database_code               7719655
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'In C H O'
_shelx_estimated_absorpt_t_max   0.865
_shelx_estimated_absorpt_t_min   0.610
_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:
 C11(H11), C6(H6), C4(H4), C3(H3), C14(H14), C15(H15), C5(H5)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_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 1.307
_oxdiff_exptl_absorpt_empirical_full_min 0.859