Catechol/<i>o</i>-benzoquinone exchange at gold(iii).
León, Félix; García-Rodeja, Yago; Mallet-Ladeira, Sonia; Miqueu, Karinne; Szalóki, György; Bourissou, Didier; Chemical science 15 (2024) 16651–16659; doi:10.1039/d4sc04374j

data_1572643
_publ_section_title
;
 Catechol/<i>o</i>-benzoquinone exchange at gold(iii).
;
_journal_issue                   40
_journal_name_full               'Chemical science'
_journal_page_first              16651
_journal_page_last               16659
_journal_paper_doi               10.1039/d4sc04374j
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C30 H40 Au O2 P, 0.33(C4 H10 O)'
_chemical_formula_sum            'C31.32 H43.3 Au O2.33 P'
_chemical_formula_weight         685.02
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
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_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2024-02-09 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
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_cell_measurement_reflns_used    9751
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      2.54
_cell_volume                     14949.7(10)
_computing_cell_refinement       SAINT
_computing_data_collection       APEX2
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_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
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_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 3'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  triumph
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            127299
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_min         2.835
_diffrn_standards_decay_%        0
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_diffrn_standards_interval_time  0
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_exptl_absorpt_coefficient_mu    4.5
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_exptl_absorpt_correction_T_min  0.5758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.37
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6189
_exptl_crystal_size_max          0.16
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_refine_diff_density_min         -1.327
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         7640
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_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+80.6080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0766
_reflns_Friedel_coverage         0
_reflns_number_gt                6248
_reflns_number_total             7640
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04374j2.cif
_cod_data_source_block           FL395
_cod_depositor_comments
'Adding full bibliography for 1572639--1572645.cif.'
_cod_original_cell_volume        14949.7(12)
_cod_original_formula_sum        'C31.32 H43.30 Au O2.33 P'
_cod_database_code               1572643
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              87649
_shelx_hkl_checksum              46185
_shelx_fab_checksum              55631