Stoichiometry effect on the structure, coordination and anticancer activity of gold(I/III) bisphosphine complexes.
Arojojoye, Adedamola S.; Holmes, Justin; Obisesan, Oluwatosin A.; Parkin, Sean; Awuah, Samuel G.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 2018–2026; doi:10.1039/d4dt01663g

data_7717725
_publ_section_title
;
 Stoichiometry effect on the structure, coordination and anticancer
 activity of gold(I/III) bisphosphine complexes.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2018
_journal_page_last               2026
_journal_paper_doi               10.1039/d4dt01663g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'C60 H48 Au Cl P4, 2(Au Cl4), C4 H10 O, C H2 Cl2'
_chemical_formula_sum            'C65 H60 Au3 Cl11 O P4'
_chemical_formula_weight         1961.86
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-04-03 deposited with the CCDC.	2024-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                74.169(1)
_cell_angle_beta                 84.618(1)
_cell_angle_gamma                65.137(1)
_cell_formula_units_Z            2
_cell_length_a                   14.8238(5)
_cell_length_b                   14.9728(5)
_cell_length_c                   17.2596(5)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.21
_cell_volume                     3342.98(19)
_computing_cell_refinement       '<i>APEX3</i> (Bruker-AXS, 2016)'
_computing_data_collection       '<i>APEX3</i> (Bruker-AXS, 2016)'
_computing_data_reduction        '<i>APEX3</i> (Bruker-AXS, 2016)'
_computing_molecular_graphics    '<i>XP in SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material
'<i>SHELX</i> (Sheldrick, 2008) and <i>CIFFIX</i> (Parkin, 2013)'
_computing_structure_refinement  '<i>SHELXL-2018/3</i> (Sheldrick, 2015b)'
_computing_structure_solution    '<i>SHELXT</i> (Sheldrick, 2015a)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker D8 Venture dual source'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     1.0417
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            69197
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_min         1.926
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    7.144
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>TWINABS</i> (Sheldrick, 2008b)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_description       'twinned shard'
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.748
_refine_diff_density_min         -1.872
_refine_diff_density_rms         0.235
_refine_ls_extinction_coef       0.00045(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     807
_refine_ls_number_reflns         69197
_refine_ls_number_restraints     211
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0392P)^2^+1.0675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1132
_reflns_Friedel_coverage         0.000
_reflns_number_gt                53899
_reflns_number_total             69197
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01663g2.cif
_cod_data_source_block           m20130
_cod_depositor_comments
'Adding full bibliography for 7717724--7717725.cif.'
_cod_database_code               7717725
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.481
_shelx_estimated_absorpt_t_max   0.599
_exptl_absorpt_special_details
; 
In addition to absorption, multi-scan techniques also correct other slowly 
varying changes in scale factor over reciprocal space, such as those caused 
by X-ray beam inhomogeneity, goniometer imperfection, crystal decomposition, 
crystal longer than the X-ray beam cross section, absorption by the crystal 
mount etc.  These account, by and large, for much of the difference between 
estimated values of Tmin and Tmax and the _exptl_absorpt_correction_ values. 
;
_shelx_res_checksum              82510
_shelx_hkl_checksum              45488