Hemilabile MIC^N ligands allow oxidant-free Au(i)/Au(iii) arylation-lactonization of γ-alkenoic acids
Font, Pau; Valdés, Hugo; Guisado-Barrios, Gregorio; Ribas, Xavi; Chemical Science 13 (2022) 9351–9360; doi:10.1039/D2SC01966C

data_1567338
_publ_section_title
;
 Hemilabile MIC^N ligands allow oxidant-free Au(i)/Au(iii)
 arylation-lactonization of \g-alkenoic acids
;
_journal_issue                   32
_journal_name_full               'Chemical Science'
_journal_page_first              9351
_journal_page_last               9360
_journal_paper_doi               10.1039/D2SC01966C
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         '4(C38 H45 Au Cl N4 O), 5(C3 H7 N O), 4(B F4)'
_chemical_formula_sum            'C167 H215 Au4 B4 Cl4 F16 N21 O9'
_chemical_formula_weight         3937.49
_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
_audit_update_record
;
2022-06-04 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                64.1050(10)
_cell_angle_beta                 80.992(2)
_cell_angle_gamma                81.2460(10)
_cell_formula_units_Z            2
_cell_length_a                   16.4149(8)
_cell_length_b                   23.5323(12)
_cell_length_c                   24.8306(13)
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      26.8258
_cell_measurement_theta_min      2.8854
_cell_volume                     8484.1(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 QUEST ECO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal Bruker Triumph'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1435
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            512292
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         2.50
_diffrn_source_type              'Ceramic x-ray tube'
_exptl_absorpt_coefficient_mu    3.591
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3968
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.818
_refine_diff_density_min         -4.916
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2037
_refine_ls_number_reflns         39296
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.002
_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^+127.8589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1554
_reflns_number_gt                27208
_reflns_number_total             39296
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc01966c2.cif
_cod_data_source_block           PFL5P42
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1567327--1567338.cif.
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_cod_database_code               1567338
_shelx_res_checksum              46543