Carbon-phosphorus stapled Au(I) anticancer agents <i>via</i> bisphosphine induced reductive elimination.
Gilpatrick, Sean T.; Obisesan, Oluwatosin A.; Parkin, Sean; Awuah, Samuel G.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 18974–18982; doi:10.1039/d4dt01929f

data_7716833
_publ_section_title
;
 Carbon-phosphorus stapled Au(I) anticancer agents <i>via</i> bisphosphine
 induced reductive elimination.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18974
_journal_page_last               18982
_journal_paper_doi               10.1039/d4dt01929f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C48 H38 Au Cl N O P2, Cl'
_chemical_formula_sum            'C48 H38 Au Cl2 N O P2'
_chemical_formula_weight         974.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-07-26 deposited with the CCDC.	2024-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.352(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.5637(5)
_cell_length_b                   10.7433(2)
_cell_length_c                   30.4501(5)
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      74.48
_cell_measurement_theta_min      4.55
_cell_volume                     8735.6(3)
_computing_cell_refinement       '<i>APEX5</i> (Bruker-AXS, 2023)'
_computing_data_collection       '<i>APEX5</i> (Bruker-AXS, 2023)'
_computing_data_reduction        '<i>APEX5</i> (Bruker-AXS, 2023)'
_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-2019/2</i> (Sheldrick, 2015b)'
_computing_structure_solution    '<i>SHELXT</i> (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker D8 Venture dual source'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            53578
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.799
_diffrn_reflns_theta_min         3.310
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    8.421
_exptl_absorpt_correction_T_max  0.587
_exptl_absorpt_correction_T_min  0.355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>SADABS</i> (Krause <i>et al</i>., 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       'cut block'
_exptl_crystal_F_000             3872
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.887
_refine_diff_density_min         -1.179
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.000058(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         8803
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0386
_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^)+83.6045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0874
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8613
_reflns_number_total             8803
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01929f2.cif
_cod_data_source_block           c24009s
_cod_depositor_comments
'Adding full bibliography for 7716832--7716833.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7716833
_shelx_shelxl_version_number     2019/3
_platon_squeeze_void_probe_radius 1.20
_shelx_estimated_absorpt_t_min   0.284
_shelx_estimated_absorpt_t_max   0.590
_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, scan truncation etc. These account, by and large, for the difference 
between SHELX estimates of Tmin and Tmax and the _exptl_absorpt_correction_ 
values. 
;
_shelx_res_checksum              84533
_shelx_hkl_checksum              99612
_shelx_fab_checksum              92560