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_7717019
_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         'C46 H46 Au P2 +, F6 P -'
_chemical_formula_sum            'C46 H46 Au F6 P3'
_chemical_formula_weight         1002.70
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-05-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2024-03-15 deposited with the CCDC.	2024-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                107.196(6)
_cell_angle_beta                 103.478(6)
_cell_angle_gamma                94.662(7)
_cell_formula_units_Z            2
_cell_length_a                   9.167(3)
_cell_length_b                   13.791(5)
_cell_length_c                   18.034(6)
_cell_measurement_reflns_used    3202
_cell_measurement_temperature    200
_cell_measurement_theta_max      21.96
_cell_measurement_theta_min      2.28
_cell_volume                     2090.1(12)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1166
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15408
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.186
_diffrn_reflns_theta_max         25.186
_diffrn_reflns_theta_min         1.228
_diffrn_source                   'fine-focus sealed sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.693
_exptl_absorpt_correction_T_max  0.258598
_exptl_absorpt_correction_T_min  0.196136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 35460 reflections, Rint = 0.0999
 (9444 with I > 3sig(I), Rint = 0.0479)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.021
_refine_diff_density_max         2.862
_refine_diff_density_min         -2.466
_refine_diff_density_rms         0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         15408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0544
_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^)+(0.0301P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0879
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12301
_reflns_number_total             15408
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02092h2.cif
_cod_data_source_block           bb_jy_004
_cod_depositor_comments
'Adding full bibliography for 7717019--7717022.cif.'
_cod_original_cell_volume        2090.1(13)
_cod_database_code               7717019
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.926
_shelx_estimated_absorpt_t_min   0.456
_shelx_res_checksum              28470
_shelx_hkl_checksum              70052
_olex2_submission_special_instructions 'No special instructions were received'