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_4132515
_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            'C26 H42 Au2 P2'
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_space_group_name_Hall           '-P 2yn'
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_symmetry_cell_setting           monoclinic
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_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_hydrogens   geom
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.107
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_cell_measurement_wavelength     0
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_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_measurement_method       '\w scans'
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'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0639598
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_diffrn_orient_matrix_UB_21      -0.1270548
_diffrn_orient_matrix_UB_22      -0.0359597
_diffrn_orient_matrix_UB_23      0.0195011
_diffrn_orient_matrix_UB_31      -0.0471834
_diffrn_orient_matrix_UB_32      -0.0550174
_diffrn_orient_matrix_UB_33      -0.0610508
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.913
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_l_max       27
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_diffrn_reflns_point_group_measured_fraction_full 0.913
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_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        67.684
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_diffrn_source                   'Rotating-anode X-ray tube'
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_exptl_absorpt_correction_T_min  0.76629
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_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            'clear orange'
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.05
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_refine_ls_number_parameters     283
_refine_ls_number_reflns         4688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+6.3911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0694
_reflns_Friedel_coverage         0
_reflns_number_gt                4288
_reflns_number_total             4688
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b04478_si_002.cif
_cod_data_source_block           decompostitionofGold1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4132515
_shelx_estimated_absorpt_t_min   0.427
_shelx_estimated_absorpt_t_max   0.684