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_7117237
_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         'C51 H47 Au2 N P, 3(C6 H6), F6 Sb'
_chemical_formula_sum            'C69 H65 Au2 F6 N P Sb'
_chemical_formula_weight         1568.87
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_audit_creation_date             2014-02-14
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_audit_update_record
;
2014-11-04 deposited with the CCDC.
2015-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.0543(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.83401(14)
_cell_length_b                   18.45150(17)
_cell_length_c                   19.63900(17)
_cell_measurement_reflns_used    14978
_cell_measurement_temperature    110.00(14)
_cell_measurement_theta_max      31.9580
_cell_measurement_theta_min      3.3340
_cell_volume                     6006.44(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0374403000
_diffrn_orient_matrix_UB_12      0.0183894000
_diffrn_orient_matrix_UB_13      0.0026762000
_diffrn_orient_matrix_UB_21      0.0206892000
_diffrn_orient_matrix_UB_22      -0.0333942000
_diffrn_orient_matrix_UB_23      0.0069144000
_diffrn_orient_matrix_UB_31      -0.0008307000
_diffrn_orient_matrix_UB_32      -0.0050715000
_diffrn_orient_matrix_UB_33      -0.0359096000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            37745
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         32.149
_diffrn_reflns_theta_min         2.942
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.407
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.353
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
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
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       plate
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.2022
_exptl_crystal_size_min          0.0381
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     710
_refine_ls_number_reflns         18968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0156P)^2^+3.3413P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0535
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                15508
_reflns_number_total             18968
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc02629f2.cif
_cod_data_source_block           '[5]SbF6.C6D6'
_cod_database_code               7117237
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C69 H65 Au2 F6 N1 P1 Sb1'
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(C52) = Uanis(C52A)
Uanis(C53) = Uanis(C53A)
Uanis(C54) = Uanis(C54A)
Uanis(C55) = Uanis(C55A)
Uanis(C56) = Uanis(C56A)
Uanis(C57) = Uanis(C57A)
2. Others
 Sof(C52A)=Sof(H52A)=Sof(C57A)=Sof(H57A)=Sof(C56A)=Sof(H56A)=Sof(C55A)=
 Sof(H55A)=Sof(C54A)=Sof(H54A)=Sof(C53A)=Sof(H53A)=1-FVAR(1)
 Sof(C52)=Sof(H52)=Sof(C57)=Sof(H57)=Sof(C56)=Sof(H56)=Sof(C55)=Sof(H55)=
 Sof(C54)=Sof(H54)=Sof(C53)=Sof(H53)=FVAR(1)
3.a Fitted hexagon refined as free rotating group:
 C52(C57,C56,C55,C54,C53), C52A(C57A,C56A,C55A,C54A,C53A), C68(C67,C66,C65,C64,
 C69)
;
_shelx_res_checksum              27322