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_7715188
_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 ad
_chemical_formula_moiety         'C16 H18 Au N4, F6 P'
_chemical_formula_sum            'C16 H18 Au F6 N4 P'
_chemical_formula_weight         608.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-19
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-01-10 deposited with the CCDC.	2024-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.364(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1292(3)
_cell_length_b                   9.7663(3)
_cell_length_c                   18.4954(6)
_cell_measurement_reflns_used    8169
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      29.28
_cell_measurement_theta_min      2.21
_cell_volume                     1824.35(10)
_computing_cell_refinement       'SAINT V8.34A (Bruker)'
_computing_data_collection       'Apex2 (Bruker)'
_computing_data_reduction        'SAINT V8.34A (Bruker)'
_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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28470
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        29.000
_diffrn_reflns_theta_max         29.671
_diffrn_reflns_theta_min         1.104
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.220
_exptl_absorpt_correction_T_max  0.7933
_exptl_absorpt_correction_T_min  0.5077
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0622 before and 0.0464 after correction.
The Ratio of minimum to maximum transmission is 0.6400.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.215
_exptl_crystal_description       shard
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.093
_refine_diff_density_max         1.267
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.031(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         10252
_refine_ls_number_restraints     187
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0159P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0427
_refine_ls_wR_factor_ref         0.0449
_reflns_Friedel_coverage         0.885
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                8748
_reflns_number_total             10252
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt04024k2.cif
_cod_data_source_block           19oa_ss_au_cyhex_1s2s_0m
_cod_depositor_comments
'Adding full bibliography for 7715188--7715189.cif.'
_cod_database_code               7715188
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.515
_shelx_estimated_absorpt_t_min   0.205
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.969(9)
 0.031(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 P1B-F2B \\sim P1B-F2B' \\sim P1B-F5B \\sim P1B-F5B' \\sim P1B-F6B' \\sim
P1B-F6B \\sim P1B-F4B' \\sim P1B-
 F4B \\sim P1B-F1B \\sim P1B-F3B
 with sigma of 0.005
 P1A-F2A1 \\sim P1A-F3A \\sim P1A-F3A1 \\sim P1A-F4A1 \\sim P1A-F1A \\sim
P1A-F1A1 \\sim P1A-F2A \\sim P1A-
 F5A \\sim P1A-F4A \\sim P1A-F6A
 with sigma of 0.005
4. Uiso/Uaniso restraints and constraints
Uanis(F1A1) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F2A1) \\sim Ueq, Uanis(F3A)
\\sim Ueq, Uanis(F3A1) \\sim Ueq, Uanis(F4A) \\sim Ueq, Uanis(F4A1) \\sim Ueq,
Uanis(F1A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(F2B) \\sim Ueq, Uanis(F2B') \\sim Ueq, Uanis(F5B) \\sim Ueq, Uanis(F5B')
\\sim Ueq, Uanis(F4B) \\sim Ueq, Uanis(F4B') \\sim Ueq, Uanis(F6B) \\sim Ueq,
Uanis(F6B') \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Sof(F2A1)=Sof(F4A1)=Sof(F1A1)=Sof(F3A1)=1-FVAR(1)
 Sof(F3A)=Sof(F1A)=Sof(F4A)=Sof(F2A)=FVAR(1)
 Sof(F4B')=Sof(F2B')=Sof(F5B')=Sof(F6B')=1-FVAR(2)
 Sof(F2B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C6B(H6B), C11B(H11B), C6A(H6A), C11A(H11A)
6.b Secondary CH2 refined with riding coordinates:
 C7B(H7BA,H7BB), C8B(H8BA,H8BB), C9B(H9BA,H9BB), C10B(H10A,H10B), C7A(H7AA,
 H7AB), C8A(H8AA,H8AB), C9A(H9AA,H9AB), C10A(H10C,H10D)
6.c Aromatic/amide H refined with riding coordinates:
 C1B(H1B), C2B(H2B), C3B(H3B), C5B(H5B), C12B(H12B), C14B(H14B), C15B(H15B),
 C16B(H16B), C1A(H1A), C2A(H2A), C3A(H3A), C5A(H5A), C12A(H12A), C14A(H14A),
 C15A(H15A), C16A(H16A)
;
_shelx_res_checksum              12915
_olex2_submission_special_instructions 'No special instructions were received'