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_7717020
_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
'C51.95 H52.8 Au P2 S0.85 +, 0.5 (C H2 Cl2), F6 P -'
_chemical_formula_sum            'C52.45 H53.8 Au Cl F6 P3 S0.85'
_chemical_formula_weight         1150.73
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2024-08-21
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2024-08-21 deposited with the CCDC.	2024-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.5099(7)
_cell_length_b                   18.1939(7)
_cell_length_c                   14.1942(6)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    200.01
_cell_measurement_theta_max      66.59
_cell_measurement_theta_min      2.43
_cell_volume                     5296.6(4)
_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    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      200.01
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0423
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            58911
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        66.696
_diffrn_reflns_theta_max         66.696
_diffrn_reflns_theta_min         3.950
_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    7.306
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4542
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1039 before and 0.0533 after correction.
The Ratio of minimum to maximum transmission is 0.6033.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2308
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.114
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details
;
 Flack x determined using 3859 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.029(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         9297
_refine_ls_number_restraints     356
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0557P)^2^+7.3750P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0939
_reflns_Friedel_coverage         0.905
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                8766
_reflns_number_total             9297
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02092h2.cif
_cod_data_source_block           2a
_cod_depositor_comments
'Adding full bibliography for 7717019--7717022.cif.'
_cod_original_formula_sum        'C52.45 H53.80 Au Cl F6 P3 S0.85'
_cod_database_code               7717020
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              87207
_shelx_hkl_checksum              30487
_olex2_submission_special_instructions 'No special instructions were received'