data_shelx
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             'weishanite'
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Au1.80'
_chemical_formula_weight          354.55
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Au'  'Au'  -2.0133   8.8022
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            'hexagonal'
_symmetry_space_group_name_H-M    'P 63/m m c'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-y, x-y, z'
 '-x+y, -x, z'
 '-x, -y, z+1/2'
 'y, -x+y, z+1/2'
 'x-y, x, z+1/2'
 'y, x, -z'
 'x-y, -y, -z'
 '-x, -x+y, -z'
 '-y, -x, -z+1/2'
 '-x+y, y, -z+1/2'
 'x, x-y, -z+1/2'
 '-x, -y, -z'
 'y, -x+y, -z'
 'x-y, x, -z'
 'x, y, -z-1/2'
 '-y, x-y, -z-1/2'
 '-x+y, -x, -z-1/2'
 '-y, -x, z'
 '-x+y, y, z'
 'x, x-y, z'
 'y, x, z-1/2'
 'x-y, -y, z-1/2'
 '-x, -x+y, z-1/2'
 
_cell_length_a                    2.9348(8)
_cell_length_b                    2.9348(8)
_cell_length_c                    4.8215(18)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 120.00
_cell_volume                      35.964(19)
_cell_formula_units_Z             1
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     36
_cell_measurement_theta_min       4.52
_cell_measurement_theta_max       13.91
 
_exptl_crystal_description        block
_exptl_crystal_colour             black
_exptl_crystal_size_max           0.085
_exptl_crystal_size_mid           0.055
_exptl_crystal_size_min           0.050
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     16.372
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              142.2
_exptl_absorpt_coefficient_mu     182.703
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.002
_exptl_absorpt_correction_T_max   0.006
_exptl_absorpt_process_details    
'(<i>ABSPACK</i>; Oxford Diffraction, 2006)'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Oxford Xcalibur 3'
_diffrn_measurement_method        '\w scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  .
_diffrn_standards_interval_time   .
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             291
_diffrn_reflns_av_R_equivalents   0.0223
_diffrn_reflns_av_sigmaI/netI     0.0362
_diffrn_reflns_limit_h_min        -4
_diffrn_reflns_limit_h_max        3
_diffrn_reflns_limit_k_min        -4
_diffrn_reflns_limit_k_max        4
_diffrn_reflns_limit_l_min        -6
_diffrn_reflns_limit_l_max        7
_diffrn_reflns_theta_min          8.04
_diffrn_reflns_theta_max          35.93
_reflns_number_total              47
_reflns_number_gt                 40
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        '<i>CrysAlis</i> (Oxford Diffraction, 2006)'
_computing_cell_refinement        '<i>CrysAlis</i> (Oxford Diffraction, 2006)'
_computing_data_reduction         '<i>CrysAlis</i> (Oxford Diffraction, 2006)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics     'DIAMOND (Brandenburg, 2001)'
_computing_publication_material   'SHELXL-97 (Sheldrick, 2008)'
 
_refine_special_details
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.1098P)^2^+12.4292P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     .
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          47
_refine_ls_number_parameters      4
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0356
_refine_ls_R_factor_gt            0.0299
_refine_ls_wR_factor_ref          0.0563
_refine_ls_wR_factor_gt           0.0498
_refine_ls_goodness_of_fit_ref    1.166
_refine_ls_restrained_S_all       1.166
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Au1 Au 0.3333 0.6667 0.2500 0.0141(14) Uani 0.9(7) 12 d SP . .
 
loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Au1 0.0086(15) 0.0086(15) 0.025(2) 0.000 0.000 0.0043(7)
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Au1 Au1 2.9348(8) 1_665 ?
Au1 Au1 2.9348(8) 1_445 ?
Au1 Au1 2.9348(8) 1_545 ?
Au1 Au1 2.9348(8) 1_455 ?
Au1 Au1 2.9348(8) 1_655 ?
Au1 Au1 2.9348(8) 1_565 ?
Au1 Au1 2.9466(8) 13_676 ?
Au1 Au1 2.9466(8) 13_565 ?
Au1 Au1 2.9466(8) 13_566 ?
Au1 Au1 2.9466(8) 13_675 ?
Au1 Au1 2.9466(8) 13_665 ?
Au1 Au1 2.9466(8) 13_666 ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
Au1 Au1 Au1 180.0 1_665 1_445 ?
Au1 Au1 Au1 120.0 1_665 1_545 ?
Au1 Au1 Au1 60.0 1_445 1_545 ?
Au1 Au1 Au1 120.0 1_665 1_455 ?
Au1 Au1 Au1 60.0 1_445 1_455 ?
Au1 Au1 Au1 120.0 1_545 1_455 ?
Au1 Au1 Au1 60.0 1_665 1_655 ?
Au1 Au1 Au1 120.0 1_445 1_655 ?
Au1 Au1 Au1 60.0 1_545 1_655 ?
Au1 Au1 Au1 180.0 1_455 1_655 ?
Au1 Au1 Au1 60.0 1_665 1_565 ?
Au1 Au1 Au1 120.0 1_445 1_565 ?
Au1 Au1 Au1 180.0 1_545 1_565 ?
Au1 Au1 Au1 60.0 1_455 1_565 ?
Au1 Au1 Au1 120.0 1_655 1_565 ?
Au1 Au1 Au1 60.133(10) 1_665 13_676 ?
Au1 Au1 Au1 119.867(10) 1_445 13_676 ?
Au1 Au1 Au1 119.867(10) 1_545 13_676 ?
Au1 Au1 Au1 90.0 1_455 13_676 ?
Au1 Au1 Au1 90.0 1_655 13_676 ?
Au1 Au1 Au1 60.133(10) 1_565 13_676 ?
Au1 Au1 Au1 119.867(10) 1_665 13_565 ?
Au1 Au1 Au1 60.133(10) 1_445 13_565 ?
Au1 Au1 Au1 90.0 1_545 13_565 ?
Au1 Au1 Au1 60.133(10) 1_455 13_565 ?
Au1 Au1 Au1 119.867(10) 1_655 13_565 ?
Au1 Au1 Au1 90.0 1_565 13_565 ?
Au1 Au1 Au1 146.582(11) 13_676 13_565 ?
Au1 Au1 Au1 119.867(10) 1_665 13_566 ?
Au1 Au1 Au1 60.133(10) 1_445 13_566 ?
Au1 Au1 Au1 90.0 1_545 13_566 ?
Au1 Au1 Au1 60.133(10) 1_455 13_566 ?
Au1 Au1 Au1 119.867(10) 1_655 13_566 ?
Au1 Au1 Au1 90.0 1_565 13_566 ?
Au1 Au1 Au1 59.73(2) 13_676 13_566 ?
Au1 Au1 Au1 109.80(2) 13_565 13_566 ?
Au1 Au1 Au1 60.133(10) 1_665 13_675 ?
Au1 Au1 Au1 119.867(10) 1_445 13_675 ?
Au1 Au1 Au1 119.867(10) 1_545 13_675 ?
Au1 Au1 Au1 90.0 1_455 13_675 ?
Au1 Au1 Au1 90.0 1_655 13_675 ?
Au1 Au1 Au1 60.133(10) 1_565 13_675 ?
Au1 Au1 Au1 109.80(2) 13_676 13_675 ?
Au1 Au1 Au1 59.73(2) 13_565 13_675 ?
Au1 Au1 Au1 146.582(11) 13_566 13_675 ?
Au1 Au1 Au1 90.0 1_665 13_665 ?
Au1 Au1 Au1 90.0 1_445 13_665 ?
Au1 Au1 Au1 60.133(10) 1_545 13_665 ?
Au1 Au1 Au1 119.867(10) 1_455 13_665 ?
Au1 Au1 Au1 60.133(10) 1_655 13_665 ?
Au1 Au1 Au1 119.867(10) 1_565 13_665 ?
Au1 Au1 Au1 146.582(11) 13_676 13_665 ?
Au1 Au1 Au1 59.73(2) 13_565 13_665 ?
Au1 Au1 Au1 146.582(11) 13_566 13_665 ?
Au1 Au1 Au1 59.73(2) 13_675 13_665 ?
Au1 Au1 Au1 90.0 1_665 13_666 ?
Au1 Au1 Au1 90.0 1_445 13_666 ?
Au1 Au1 Au1 60.133(10) 1_545 13_666 ?
Au1 Au1 Au1 119.867(10) 1_455 13_666 ?
Au1 Au1 Au1 60.133(10) 1_655 13_666 ?
Au1 Au1 Au1 119.867(10) 1_565 13_666 ?
Au1 Au1 Au1 59.73(2) 13_676 13_666 ?
Au1 Au1 Au1 146.582(11) 13_565 13_666 ?
Au1 Au1 Au1 59.73(2) 13_566 13_666 ?
Au1 Au1 Au1 146.582(11) 13_675 13_666 ?
Au1 Au1 Au1 109.80(2) 13_665 13_666 ?
 
_diffrn_measured_fraction_theta_max    0.996
_diffrn_reflns_theta_full              35.93
_diffrn_measured_fraction_theta_full   0.996
_refine_diff_density_max    1.450
_refine_diff_density_min   -1.769
_refine_diff_density_rms    0.234