Structure-activity effects in the anti-leishmanial activity of di-alkyl gallium quinolin-8-olates
Duffin, Rebekah N.; Andrews, Philip Craig; Dalton Transactions  (2023) –; doi:10.1039/D3DT02542J

data_7714200
_publ_section_title
;
 Structure-activity effects in the anti-leishmanial activity of di-alkyl
 gallium quinolin-8-olates
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02542J
_journal_year                    2023
_chemical_formula_moiety         'C17 H24 Ga N O'
_chemical_formula_sum            'C17 H24 Ga N O'
_chemical_formula_weight         328.09
_chemical_name_systematic        'Di-n-butylgallium 8-hydroxyquinolinolate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-04
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-09-04 deposited with the CCDC.	2023-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                115.941(5)
_cell_angle_beta                 112.503(5)
_cell_angle_gamma                92.111(4)
_cell_formula_units_Z            2
_cell_length_a                   9.7308(5)
_cell_length_b                   9.8510(5)
_cell_length_c                   10.3262(5)
_cell_measurement_reflns_used    14261
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      31.9510
_cell_measurement_theta_min      3.6840
_cell_volume                     797.10(9)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      123.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17149
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         3.710
_exptl_absorpt_coefficient_mu    1.722
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dull light yellow'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_description       plate
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3123
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0336
_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^)+(0.0273P)^2^+0.4696P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0702
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2847
_reflns_number_total             3123
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02542j2.cif
_cod_data_source_block           ov_rd-ganb8q-a_auto
_cod_original_cell_volume        797.10(8)
_cod_database_code               7714200
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.860
_shelx_estimated_absorpt_t_min   0.714
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C15A-C14A \\sim C15-C14
 with sigma of 0.01
 Ga1-C14A \\sim Ga1-C14
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C14) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Others
 Sof(C16)=Sof(H16C)=Sof(H16D)=Sof(C15)=Sof(H15C)=Sof(H15D)=Sof(C17)=Sof(H17D)=
 Sof(H17E)=Sof(H17F)=Sof(C14)=Sof(H14C)=Sof(H14D)=1-FVAR(1)
 Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(C16A)=
 Sof(H16A)=Sof(H16B)=Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C14A(H14A,H14B), C15A(H15A,
 H15B), C16A(H16A,H16B), C16(H16C,H16D), C15(H15C,H15D), C14(H14C,H14D)
5.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C1(H1), C6(H6), C5(H5), C3(H3), C2(H2)
5.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C17A(H17A,H17B,H17C), C17(H17D,H17E,H17F)
;
_shelx_res_checksum              92876
_olex2_submission_special_instructions 'No special instructions were received'