A Gold Exchange: A Mechanistic Study of a Reversible, Formal Ethylene Insertion into a Gold(III)-Oxygen Bond.
Langseth, Eirin; Nova, Ainara; Tråseth, Eline Aa; Rise, Frode; Oien, Sigurd; Heyn, Richard H.; Tilset, Mats; Journal of the American Chemical Society 136 (2014) 10104–10115; doi:10.1021/ja504554u

data_4122146
_publ_section_title
;
 A Gold Exchange: A Mechanistic Study of a Reversible, Formal Ethylene
 Insertion into a Gold(III)-Oxygen Bond.
;
_journal_issue                   28
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10104
_journal_page_last               10115
_journal_paper_doi               10.1021/ja504554u
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C18 H14 Au F6 N O4'
_chemical_formula_sum            'C18 H14 Au F6 N O4'
_chemical_formula_weight         619.27
_chemical_name_common            (tpy)Au(CH2CH2OCOCF3)(OCOCF3)
_chemical_name_systematic
;
 [2-(4-tolyl)pyridine](2-trifluoroacetoxyethyl)(trifluoroacetato)gold(III)
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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_cell_length_c                   18.7313(9)
_cell_measurement_temperature    100(2)
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'fixed-chi goniometer'
_diffrn_measurement_method       'profile data from \f and \w scans'
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_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29999
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         27.100
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_diffrn_source                   'sealed X-ray tube'
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_exptl_crystal_size_min          0.141
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0214
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0093P)^2^+2.3592P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0358
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_reflns_number_gt                3452
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           SOE-EL701-prec-fin-P21_a
_cod_depositor_comments
'Adding full bibliography for 4122146--4122147.cif.'
_cod_database_code               4122146
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_shelx_res_checksum              98942
_shelx_hkl_checksum              1762