Intermolecular aurophilic interactions facilitate assembly of a complex rotaxane in solution.
Horvath, Ulrike E I; McKenzie, Jean M; Cronje, Stephanie; Raubenheimer, Helgard G; Barbour, Leonard J; Chemical communications (Cambridge, England)  (2009) 6598–6600; doi:10.1039/b914073e

data_7104976
_publ_section_title
;
 Intermolecular aurophilic interactions facilitate assembly of a
 complex rotaxane in solution.
;
_journal_issue                   43
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6598
_journal_page_last               6600
_journal_paper_doi               10.1039/b914073e
_journal_year                    2009
_chemical_formula_sum            'C32.5 H44 Au4 Cl5.5 F3 N6 P2.5'
_chemical_formula_weight         1636.00
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                119.874(9)
_cell_angle_beta                 108.507(12)
_cell_angle_gamma                93.365(12)
_cell_formula_units_Z            2
_cell_length_a                   13.232(9)
_cell_length_b                   14.873(10)
_cell_length_c                   14.917(10)
_cell_measurement_temperature    100(2)
_cell_volume                     2329(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.863
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1844
_diffrn_reflns_av_sigmaI/netI    0.5383
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            13306
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    13.006
_exptl_absorpt_correction_T_max  0.5624
_exptl_absorpt_correction_T_min  0.3562
_exptl_crystal_density_diffrn    2.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1510
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.133
_refine_diff_density_min         -2.884
_refine_diff_density_rms         0.535
_refine_ls_extinction_coef       0.0092(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         9938
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.3277
_refine_ls_R_factor_gt           0.1246
_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^)+(0.1226P)^2^+47.3217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2550
_refine_ls_wR_factor_ref         0.3545
_reflns_number_gt                3074
_reflns_number_total             9938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914073e.txt
_cod_data_source_block
c:\docume~1\ljb\mydocu~1\!paper~1\inprep~1\uli-na~1\struct~1\uh531am
_cod_original_formula_sum        'C32.50 H44 Au4 Cl5.50 F3 N6 P2.50'
_cod_database_code               7104976