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_1568088
_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_absolute_configuration syn
_chemical_formula_moiety         'C31 H32 Au O2 P'
_chemical_formula_sum            'C31 H32 Au O2 P'
_chemical_formula_weight         664.50
_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
_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                 102.997(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.325(5)
_cell_length_b                   12.768(5)
_cell_length_c                   16.802(7)
_cell_measurement_reflns_used    922
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.104
_cell_measurement_theta_min      2.726
_cell_volume                     2785.4(19)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1070
_diffrn_reflns_av_unetI/netI     0.1238
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21714
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.244
_exptl_absorpt_coefficient_mu    5.364
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.339
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
absorption correction based on 10407 reflections(SADABS);Rint 0.1857 before
correction and 0.0914 after.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_description       plate
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.241
_refine_diff_density_min         -2.061
_refine_diff_density_rms         0.221
_refine_ls_abs_structure_details
; 
 Flack x determined using 2827 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.003(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         10774
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0740
_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^)+(0.0904P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.1743
_reflns_Friedel_coverage         0.878
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.965
_reflns_number_gt                8611
_reflns_number_total             10774
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc04707a2.cif
_cod_data_source_block           21034
_cod_depositor_comments
'Adding full bibliography for 1568086--1568093.cif.'
_cod_original_cell_volume        2785.3(19)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1568088
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              81471
_shelx_hkl_checksum              99157