Unlocking Structural Diversity in Gold(III) Hydrides: Unexpected Interplay of cis/ trans-Influence on Stability, Insertion Chemistry, and NMR Chemical Shifts.
Rocchigiani, Luca; Fernandez-Cestau, Julio; Chambrier, Isabelle; Hrobárik, Peter; Bochmann, Manfred; Journal of the American Chemical Society 140 (2018) 8287–8302; doi:10.1021/jacs.8b04478

data_4132514
_publ_section_title
;
 Unlocking Structural Diversity in Gold(III) Hydrides: Unexpected
 Interplay of cis/ trans-Influence on Stability, Insertion Chemistry, and
 NMR Chemical Shifts.
;
_journal_issue                   26
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8287
_journal_page_last               8302
_journal_paper_doi               10.1021/jacs.8b04478
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C40 H50 Au2 O2'
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_hydrogens   mixed
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
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'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0252061
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_diffrn_orient_matrix_UB_21      0.0407893
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_diffrn_orient_matrix_UB_33      -0.0264948
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0651
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_diffrn_reflns_limit_k_min       -7
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_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         2.077
_diffrn_source                   'Rotating-anode X-ray tube'
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_exptl_absorpt_coefficient_mu    8.599
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.69644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_description       block
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_refine_diff_density_max         1.146
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.241
_refine_ls_R_factor_all          0.0234
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0148P)^2^+3.0703P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0497
_reflns_Friedel_coverage         0
_reflns_number_gt                3829
_reflns_number_total             3923
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b04478_si_002.cif
_cod_data_source_block           bridginghydroxide
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4132514
_shelx_estimated_absorpt_t_min   0.359
_shelx_estimated_absorpt_t_max   0.847