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_1568093
_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         'C25 H20 Au O3 P'
_chemical_formula_sum            'C25 H20 Au O3 P'
_chemical_formula_weight         596.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-05-30 deposited with the CCDC.	2022-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.052(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.545(3)
_cell_length_b                   11.373(3)
_cell_length_c                   27.757(6)
_cell_measurement_reflns_used    922
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.250
_cell_measurement_theta_min      2.330
_cell_volume                     4210.3(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex 2000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            31989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.490
_exptl_absorpt_coefficient_mu    7.089
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
absoprtion correction based on 14135 reflections(SADABS);Rint 0.0912 before
correction and 0.0571 after.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.171
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0261P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0773
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6367
_reflns_number_total             8262
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc04707a2.cif
_cod_data_source_block           21024
_cod_depositor_comments
'Adding full bibliography for 1568086--1568093.cif.'
_cod_original_cell_volume        4210.0(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1568093
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              40070
_shelx_hkl_checksum              9406