Crystal Chemistry of the Gold (I) Trimer, Au3(NC5H4)3: Formation of Hourglass Figures and Self-Association through Aurophilic Attraction
Akari Hayashi; Marilyn M. Olmstead; Saeed Attar; Alan L. Balch; Journal of the American Chemical Society 124 (2002) 5791–5795; doi:10.1021/ja012416y

data_4114807
_publ_section_title
;
 Crystal Chemistry of the Gold (I) Trimer, Au3(NC5H4)3: Formation of
 Hourglass Figures and Self-Association through Aurophilic Attraction
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5791
_journal_page_last               5795
_journal_paper_doi               10.1021/ja012416y
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C15 H12 Au3 N3'
_chemical_formula_weight         825.18
_chemical_name_common            '[Au(2-py)]3'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_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(3)
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            8
_cell_length_a                   9.184(2)
_cell_length_b                   17.409(4)
_cell_length_c                   18.815(4)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      16.5
_cell_measurement_theta_min      5.7
_cell_volume                     3008.2(11)
_computing_cell_refinement       'P3 (Siemens, 1990)'
_computing_data_collection       'P3 (Siemens, 1990)'
_computing_data_reduction        'XDISK (Siemens, 1990)'
_computing_molecular_graphics    'SHELXTL 5, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Siemens R3m/V'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0734
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3617
_diffrn_reflns_theta_full        22.51
_diffrn_reflns_theta_max         22.51
_diffrn_reflns_theta_min         1.08
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    29.184
_exptl_absorpt_correction_T_max  0.1056
_exptl_absorpt_correction_T_min  0.0601
_exptl_absorpt_correction_type   psi-scans
_exptl_absorpt_process_details   'XPREP (Siemens, 1990)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.644
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.440
_refine_diff_density_min         -2.151
_refine_diff_density_rms         0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0768P)^2^+9.5514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1545
_reflns_number_gt                1142
_reflns_number_total             1998
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja012416y.cif
_cod_data_source_block           mn839
_cod_database_code               4114807