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_7719654
_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 Ga O18, 3(C H2 Cl2), 0.5[C6H14]'
_chemical_formula_sum            'C60 H59 Cl6 Ga O18'
_chemical_formula_weight         1350.54
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-17
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_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                   15.8812(2)
_cell_length_b                   15.8812(2)
_cell_length_c                   39.7275(5)
_cell_measurement_reflns_used    12977
_cell_measurement_temperature    127.99(10)
_cell_measurement_theta_max      78.3040
_cell_measurement_theta_min      3.8920
_cell_volume                     8677.38(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 0.998
_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     20.00  83.00   0.50    1.50    --   50.44-107.00   3.00  126
  2  \w   -161.00 -71.00   0.50    3.00    --  -90.00 -76.00 102.00  180
  3  \w   -109.00 -18.00   0.50    3.00    --  -90.00  76.00-130.00  182
  4  \w     41.00  90.00   0.50    3.00    --  111.50 -54.00-125.00   98
  5  \w    -99.00 -44.00   0.50    1.50    --  -50.44   0.00  90.00  110
  6  \w      2.00  57.00   0.50    1.50    --   50.44   0.00-120.00  110
  7  \w     40.00  66.00   0.50    3.00    --  111.50 -30.00 -30.00   52
  8  \w     41.00 106.00   0.50    3.00    --  111.50 -94.00-150.00  130
  9  \w     41.00  76.00   0.50    3.00    --  111.50 -45.00-120.00   70
 10  \w     41.00  76.00   0.50    3.00    --  111.50 -45.00 120.00   70
 11  \w     63.00 118.00   0.50    3.00    --  111.50   0.00 -30.00  110
 12  \w     41.00  76.00   0.50    3.00    --  111.50 -45.00  90.00   70
 13  \w     41.00  76.00   0.50    3.00    --  111.50 -45.00 -90.00   70
 14  \w     41.00 106.00   0.50    3.00    --  111.50 -94.00 120.00  130
 15  \w    108.00 178.00   0.50    3.00    --  111.50  30.00  90.00  140
 16  \w    108.00 178.00   0.50    3.00    --  111.50  30.00  90.00  140
 17  \w     40.00  66.00   0.50    3.00    --  111.50 -30.00   0.00   52
 18  \w   -122.00 -97.00   0.50    1.50    --  -50.44 -77.00   0.00   50
;
_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      -0.0023665000
_diffrn_orient_matrix_UB_12      0.0884215000
_diffrn_orient_matrix_UB_13      0.0148703000
_diffrn_orient_matrix_UB_21      0.0914457000
_diffrn_orient_matrix_UB_22      0.0686322000
_diffrn_orient_matrix_UB_23      -0.0204201000
_diffrn_orient_matrix_UB_31      -0.0645685000
_diffrn_orient_matrix_UB_32      -0.0029748000
_diffrn_orient_matrix_UB_33      -0.0294330000
_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  0.0280
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            20739
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.169
_diffrn_reflns_theta_min         3.909
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.840
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81980
_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    1.548
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             4164
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.551
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4128
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0955P)^2^+21.8481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1590
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3777
_reflns_number_total             4128
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02012c2.cif
_cod_data_source_block           kb_g6-dcmhex_auto
_cod_depositor_comments
'Adding full bibliography for 7719654--7719657.cif.'
_cod_original_cell_volume        8677.4(2)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7719654
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.802
_shelx_estimated_absorpt_t_min   0.579
_diffrn_oxdiff_ac3_digest_hkl    01229e5c612e66c846695950183f819de0ea8a
_diffrn_oxdiff_digest_hkl
;
0195876f3bbfa04f2874edc6dc6c5033b4d1f9
;
_olex2_refinement_description
;
1. Others
 Fixed Sof: Cl4(0.75) Cl2(0.5) Cl23(0.5) Cl1(0.25)
 Fixed U13: Ga1(0)
 Fixed U23: Ga1(0)
 Fixed Uiso: H11(0.044) H16A(0.066) H16B(0.066) H4(0.052) H15(0.049) H7(0.062)
 H6(0.071) H5(0.064) H18A(0.1) H18B(0.1) H18C(0.1) H17A(0.086) H17B(0.086)
 H17C(0.086) H20(0.103) H20A(0.103)
 Fixed X: Ga1(0.333333) H11(0.186843) H4(0.434593) H15(0.191182) H7(0.327181)
 H6(0.420542) H5(0.475641) H18A(0.122738) H18B(0.118709) H18C(0.211426) H17A(-
 0.071947) H17B(-0.083698) H17C(-0.080957)
 Fixed Y: Ga1(0.666667) H11(0.248566) H4(0.481835) H15(0.50652) H7(0.217685)
 H6(0.230403) H5(0.362904) H18A(0.621802) H18B(0.582848) H18C(0.611397)
 H17A(0.313886) H17B(0.264398) H17C(0.209155)
 Fixed Z: H11(0.404505) H4(0.263179) H15(0.400245) H7(0.337541) H6(0.290408)
 H5(0.253973) H18A(0.458976) H18B(0.421523) H18C(0.444798) H17A(0.472402)
 H17B(0.508487) H17C(0.475177)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 132 electrons were 
found in a volume of 411\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
0.167[C6H14] per formula unit 
which account for 130 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 1.282
_oxdiff_exptl_absorpt_empirical_full_min 0.890