Post-metallation functionalization of the [(C^C)Au(P^P)]<sup>+</sup> scaffold through a hydrothiolation reaction.
Yang, Jeannine; Soep, Clément; Forté, Jérémy; Dossmann, Héloïse; Bertrand, Benoît; Dalton transactions (Cambridge, England : 2003) 53 (2024) 16144–16148; doi:10.1039/d4dt02092h

data_7717022
_publ_section_title
;
 Post-metallation functionalization of the [(C^C)Au(P^P)]<sup>+</sup>
 scaffold through a hydrothiolation reaction.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16144
_journal_page_last               16148
_journal_paper_doi               10.1039/d4dt02092h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C52 H52 Au P2 S +, F6 P -, 2.25(C H2 Cl2)'
_chemical_formula_sum            'C54.25 H56.5 Au Cl4.5 F6 P3 S'
_chemical_formula_weight         1303.95
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-24
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2024-03-15 deposited with the CCDC.	2024-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 124.544(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   42.5037(14)
_cell_length_b                   10.6374(3)
_cell_length_c                   30.6654(10)
_cell_measurement_reflns_used    9444
_cell_measurement_temperature    200.03
_cell_measurement_theta_max      66.51
_cell_measurement_theta_min      2.52
_cell_volume                     11420.2(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200.03
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            94988
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.104
_diffrn_reflns_theta_max         67.104
_diffrn_reflns_theta_min         4.209
_diffrn_source                   micro-focus
_diffrn_source_current           0.65
_diffrn_source_power             0.02925
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.371
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1130 before and 0.0682 after correction.
The Ratio of minimum to maximum transmission is 0.5634.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5220
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         4.235
_refine_diff_density_min         -2.138
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         10131
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0628
_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^)+(0.0492P)^2^+248.6481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1560
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8808
_reflns_number_total             10131
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02092h2.cif
_cod_data_source_block           bb_si_002
_cod_depositor_comments
'Adding full bibliography for 7717019--7717022.cif.'
_cod_original_formula_sum        'C54.25 H56.50 Au Cl4.50 F6 P3 S'
_cod_database_code               7717022
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.634
_shelx_estimated_absorpt_t_min   0.105
_olex2_submission_special_instructions 'No special instructions were received'