Dispersion, solvent and metal effects in the binding of gold cations to alkynyl ligands: implications for Au(I) catalysis
Luisa Ciano; Natalie Fey; Connor J. V. Halliday; Jason M. Lynam; Lucy M. Milner; Nimesh Mistry; Natalie E. Pridmore; Nell S. Townsend; Adrian C. Whitwood; Chem.Commun. 51 (2015) 9702–; doi:10.1039/C5cc02629F

data_7117239
_publ_section_title
;
 Dispersion, solvent and metal effects in the binding of gold cations to
 alkynyl ligands: implications for Au(I) catalysis
;
_journal_name_full               Chem.Commun.
_journal_page_first              9702
_journal_paper_doi               10.1039/C5cc02629F
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C66 H64 Au3 N2, F6 Sb'
_chemical_formula_sum            'C66 H64 Au3 F6 N2 Sb'
_chemical_formula_weight         1711.84
_chemical_name_systematic
;
 ?
;
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
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Olex2 1.2
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2014-11-04 deposited with the CCDC.
2015-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
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_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_description       needle
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.0487
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_refine_diff_density_max         1.220
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_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     715
_refine_ls_number_reflns         15270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0371
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0160P)^2^+9.8093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0546
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_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                12881
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc02629f2.cif
_cod_data_source_block           '[6]SbF6'
_cod_database_code               7117239
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C66 H64 Au3 F6 N2 Sb1'
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
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