The anti-breast cancer stem cell properties of gold(i)-non-steroidal anti-inflammatory drug complexes.
Johnson, Alice; Olelewe, Chibuzor; Kim, Jong Hyun; Northcote-Smith, Joshua; Mertens, R. Tyler; Passeri, Ginevra; Singh, Kuldip; Awuah, Samuel G.; Suntharalingam, Kogularamanan; Chemical science 14 (2023) 557–565; doi:10.1039/d2sc04707a

data_1568091
_publ_section_title
;
 The anti-breast cancer stem cell properties of gold(i)-non-steroidal
 anti-inflammatory drug complexes.
;
_journal_issue                   3
_journal_name_full               'Chemical science'
_journal_page_first              557
_journal_page_last               565
_journal_paper_doi               10.1039/d2sc04707a
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C32 H28 Au O3 P'
_chemical_formula_sum            'C32 H28 Au O3 P'
_chemical_formula_weight         688.48
_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             2021-07-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-05-30 deposited with the CCDC.	2022-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.519(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2107(4)
_cell_length_b                   12.0368(4)
_cell_length_c                   17.3384(6)
_cell_measurement_reflns_used    9809
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      72.22
_cell_measurement_theta_min      2.57
_cell_volume                     2739.23(16)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Photon APEX-IIl CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20914
_diffrn_reflns_point_group_measured_fraction_full 0.869
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.226
_diffrn_reflns_theta_min         2.565
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.892
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1289 before and 0.0837 after correction.
The Ratio of minimum to maximum transmission is 0.5690.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_description       plate
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.058
_refine_diff_density_max         5.659
_refine_diff_density_min         -1.497
_refine_diff_density_rms         0.194
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.003(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         9307
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0721P)^2^+2.3561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1273
_reflns_Friedel_coverage         0.646
_reflns_Friedel_fraction_full    0.727
_reflns_Friedel_fraction_max     0.714
_reflns_number_gt                8715
_reflns_number_total             9307
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc04707a2.cif
_cod_data_source_block           q21042aj_0m
_cod_depositor_comments
'Adding full bibliography for 1568086--1568093.cif.'
_cod_database_code               1568091
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.571
_shelx_estimated_absorpt_t_min   0.113
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.997(16)
 0.003(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
C27A \\sim C28A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C27A \\sim C32A \\sim C27A \\sim C28A: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
4.a Ternary CH refined with riding coordinates:
 C2(H2), C2A(H2A)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C4A(H4A), C7A(H7A),
 C8A(H8A), C9A(H9A), C10A(H10A), C12A(H12A), C16A(H16A), C17A(H17A), C18A(H18A),
  C19A(H19A), C20A(H20A), C22A(H22A), C23A(H23A), C24A(H24A), C25A(H25A),
 C26A(H26A), C28A(H28A), C29A(H29A), C30A(H30A), C31A(H31A), C32A(H32A)
4.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C13A(H13D,H13E,H13F), C14A(H14D,
 H14E,H14F)
;
_shelx_res_checksum              98858
_shelx_hkl_checksum              27783
_olex2_submission_special_instructions 'No special instructions were received'