Do Aurophilic Interactions Compete against Hydrogen Bonds? Experimental Evidence and Rationalization Based on ab Initio Calculations
Antonio Codina; Eduardo J. Fernández; Peter G. Jones; Antonio Laguna; José M. López-de-Luzuriaga; Miguel Monge; M. Elena Olmos; Javier Pérez; Miguel A. Rodríguez; Journal of the American Chemical Society 124 (2002) 6781–6786; doi:10.1021/ja025765g

data_4114853
_publ_section_title
;
 Do Aurophilic Interactions Compete against Hydrogen Bonds? Experimental
 Evidence and Rationalization Based on ab Initio Calculations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6781
_journal_page_last               6786
_journal_paper_doi               10.1021/ja025765g
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C19 H11 Au F5 N'
_chemical_formula_weight         545.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.8073(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6780(4)
_cell_length_b                   7.6814(3)
_cell_length_c                   17.4676(5)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.816
_cell_measurement_theta_min      0.998
_cell_volume                     1726.68(10)
_computing_cell_refinement
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Nonius KappaCCD'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP3 for Windows'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \f-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14186
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    8.572
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  1.157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav Blessing (1195)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.097
_exptl_crystal_description       cube
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.964
_refine_diff_density_min         -1.854
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         1806
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                1564
_reflns_number_total             1806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja025765g_s1_2.cif
_cod_data_source_block           ele2
_cod_database_code               4114853