Au → M bonds promote catalytic alkyne hydrofunctionalisation.
Eltester, M. Alexander; Gildenast, Hans; Rabatinová, Kristína; Pütz, Christopher; Cremer, Christopher; Lanzerath, Patrick; Schroers, Julian P.; Tauchert, Michael E.; Chemical communications (Cambridge, England) 59 (2023) 5459–5462; doi:10.1039/d3cc01008b

data_7131553
_publ_section_title
;
 Au &#x2192; M bonds promote catalytic alkyne hydrofunctionalisation.
;
_journal_issue                   36
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5459
_journal_page_last               5462
_journal_paper_doi               10.1039/d3cc01008b
_journal_volume                  59
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety
;
C44 H36 Au F6 N5 O4 P2 S2 Zn, 2(C2 F6 N O4 S2), C H2 Cl2
;
_chemical_formula_sum            'C49 H38 Au Cl2 F18 N7 O12 P2 S6 Zn'
_chemical_formula_weight         1846.40
_chemical_name_common            8
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-02-27 deposited with the CCDC.	2023-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.1264(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.81742(16)
_cell_length_b                   17.2560(2)
_cell_length_c                   25.0836(3)
_cell_measurement_reflns_used    348018
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.10
_cell_measurement_theta_min      1.94
_cell_volume                     6387.96(13)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.131.0 (STOE, 2017)
;
_computing_data_reduction
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL2018
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            575018
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         39.394
_diffrn_reflns_theta_min         1.939
_diffrn_source                   'Genix Mo'
_exptl_absorpt_coefficient_mu    3.116
_exptl_absorpt_correction_T_max  0.6803
_exptl_absorpt_correction_T_min  0.3844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(\m~2~-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_description       block
_exptl_crystal_F_000             3632
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.472
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details
;
 Flack x determined using 19833 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0148(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1965
_refine_ls_number_reflns         70166
_refine_ls_number_restraints     1818
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0346P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0681
_reflns_Friedel_coverage         0.851
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.868
_reflns_number_gt                53981
_reflns_number_total             70166
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc01008b3.cif
_cod_data_source_block           mt_03030
_cod_depositor_comments
'Adding full bibliography for 7131547--7131553.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7131553
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.746
_shelx_estimated_absorpt_t_max   0.746
_shelx_res_checksum              31839
_shelx_hkl_checksum              4715