Chiral Au(III) chelates exhibit unique NCI-60 cytotoxicity profiles and interactions with human serum albumin.
Sookai, Sheldon; Akerman, Matthew P.; Munro, Orde Q.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 5089–5104; doi:10.1039/d3dt04024k

data_7715189
_publ_section_title
;
 Chiral Au(III) chelates exhibit unique NCI-60 cytotoxicity profiles and
 interactions with human serum albumin.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5089
_journal_page_last               5104
_journal_paper_doi               10.1039/d3dt04024k
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C16 H18 Au N4, F6 P'
_chemical_formula_sum            'C16 H18 Au F6 N4 P'
_chemical_formula_weight         608.279
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2ac 2ac'
_space_group_name_H-M_alt        'P 21 2 21'
_symmetry_Int_Tables_number      18
_atom_sites_solution_primary     dual
_audit_creation_date             2023-02-27
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-02-27 deposited with the CCDC.	2024-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3951(2)
_cell_length_b                   18.2575(3)
_cell_length_c                   10.0206(2)
_cell_measurement_reflns_used    7222
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      34.26
_cell_measurement_theta_min      2.82
_cell_volume                     1901.80(6)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.9950
_diffrn_measured_fraction_theta_max 0.9309
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur2 CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.9950
_diffrn_reflns_Laue_measured_fraction_max 0.9309
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30977
_diffrn_reflns_point_group_measured_fraction_full 0.9971
_diffrn_reflns_point_group_measured_fraction_max 0.9113
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         34.26
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    7.886
_exptl_absorpt_correction_T_max  0.5096
_exptl_absorpt_correction_T_min  0.0893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(R. H. Blessing, Acta Cryst., 1995, A51, 33)'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.124
_exptl_crystal_description       needle
_exptl_crystal_F_000             1155.500
_exptl_crystal_recrystallization_method
'grown by liquid diffusion of ether into an acetonitrile solution of the compound'
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.7789
_refine_diff_density_min         -3.9047
_refine_diff_density_rms         0.2449
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   -0.006(10)
_refine_ls_d_res_high            0.6312
_refine_ls_d_res_low             6.8593
_refine_ls_goodness_of_fit_ref   1.0459
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     255
_refine_ls_number_reflns         7216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0459
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          -0.0011
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0789P)^2^+2.7908P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1433
_reflns_Friedel_coverage         0.887
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              28
_reflns_limit_k_min              -28
_reflns_limit_l_max              15
_reflns_limit_l_min              -15
_reflns_number_gt                5766
_reflns_number_total             7216
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3dt04024k2.cif
_cod_data_source_block           Au1R2RL2PF6
_cod_depositor_comments
'Adding full bibliography for 7715188--7715189.cif.'
_cod_database_code               7715189
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6A(H6A), C6B(H6B)
2.b Secondary CH2 refined with riding coordinates:
 C7A(H7Aa,H7Ab), C8A(H8Aa,H8Ab), C7B(H7Ba,H7Bb), C8B(H8Ba,H8Bb)
2.c Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C3A(H3A), C5A(H5A), C1B(H1B), C2B(H2B), C3B(H3B), C5B(H5B)
;
_olex2_exptl_crystal_mounting_method
'mounted on a glass fibre using epoxy cement'
_olex2_submission_special_instructions 'No special instructions were received'