Supramolecular Recognition Forces: An Examination of Weak Metal-Metal Interactions in Host-Guest Formation
James D. Crowley; Ian M. Steele; B. Bosnich; Inorganic Chemistry 44 (2005) 2989–2991; doi:10.1021/ic0481531

data_1100754
_publ_section_title
;

Supramolecular Recognition Forces: An Examination of Weak Metal-Metal

Interactions in Host-Guest Formation

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2989
_journal_page_last               2991
_journal_paper_doi               10.1021/ic0481531
_journal_volume                  44
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_sum            'C18 H11 Au N2'
_chemical_formula_weight         452.25
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           18
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.917(3)
_cell_length_b                   17.412(3)
_cell_length_c                   4.9587(10)
_cell_measurement_temperature    100(2)
_cell_volume                     1374.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0872
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            34278
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         3.74
_exptl_absorpt_coefficient_mu    10.697
_exptl_absorpt_correction_T_max  0.807
_exptl_absorpt_correction_T_min  0.220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

absorption corrections were made based on correspondance of

equivalent intensities usingprogram SADABS (G. Sheldrick, Bruker 

Analytical X-ray Systems, Madison, WI)

;
_exptl_crystal_density_diffrn    2.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.334
_refine_diff_density_min         -4.249
_refine_diff_density_rms         0.243
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.227(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         4179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0433P)^2^+5.4722P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                3966
_reflns_number_total             4179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0481531si20041231_115410_2.cif
_cod_data_source_block           Au(2,6-diphpy)CN
_cod_database_code               1100754