data_shelxl
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             'honeaite'
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Au3 Te2 Tl'
_chemical_formula_weight          1050.47
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Te'  'Te'  -0.5308   1.6751
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Au'  'Au'  -2.0133   8.8022
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Tl'  'Tl'  -2.8358   9.6688
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c m'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x, -y+1/2, -z'
 '-x, -y, -z'
 'x, y, -z-1/2'
 'x, -y-1/2, z-1/2'
 '-x, y-1/2, z'
 
_cell_length_a                    8.9671(4)
_cell_length_b                    8.8758(4)
_cell_length_c                    7.8419(5)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      624.14(6)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     1903
_cell_measurement_theta_min       3.2229
_cell_measurement_theta_max       31.9142
 
_exptl_crystal_description        opaque plate
_exptl_crystal_colour             black 
_exptl_crystal_size_max           0.040
_exptl_crystal_size_mid           0.035
_exptl_crystal_size_min           0.015
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_diffrn     11.179
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1688
_exptl_absorpt_coefficient_mu     105.053
_exptl_absorpt_correction_T_min   0.23308
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_process_details    ?
 
_exptl_special_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
 
_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   'Excalibur EOS detector Agilent Technologies'
_diffrn_measurement_method        '\w scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   120 min
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             11673
_diffrn_reflns_av_R_equivalents   0.0584
_diffrn_reflns_av_sigmaI/netI     0.0302
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_l_min        -11
_diffrn_reflns_limit_l_max        11
_diffrn_reflns_theta_min          3.23
_diffrn_reflns_theta_max          31.99
_reflns_number_total              1136
_reflns_number_gt                 948
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        'CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)'
_computing_cell_refinement        'CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)'
_computing_data_reduction         'CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics     'Crystalmaker'
_computing_publication_material   ?
 
_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^)+(0.0178P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          1136
_refine_ls_number_parameters      34
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0463
_refine_ls_R_factor_gt            0.0327
_refine_ls_wR_factor_ref          0.0532
_refine_ls_wR_factor_gt           0.0502
_refine_ls_goodness_of_fit_ref    1.087
_refine_ls_restrained_S_all       1.087
_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
Tl Tl 0.21609(5) 0.7500 0.0000 0.02382(13) Uani 1 2 d S . .
Au1 Au -0.13342(5) 0.7500 0.0000 0.01680(11) Uani 1 2 d S . .
Au2 Au 0.54678(5) 0.7500 0.0000 0.02071(12) Uani 1 2 d S . .
Au3 Au 0.17523(5) 0.48884(5) 0.2500 0.01666(12) Uani 1 2 d S . .
Te1 Te 0.10918(9) 1.05618(8) 0.2500 0.01482(17) Uani 1 2 d S . .
Te2 Te 0.53752(8) 0.55678(8) -0.2500 0.01496(17) Uani 1 2 d S . .
 
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
Tl 0.0196(2) 0.0263(3) 0.0255(3) 0.0043(2) 0.000 0.000
Au1 0.0173(2) 0.0177(2) 0.0155(2) 0.00043(17) 0.000 0.000
Au2 0.0169(2) 0.0247(3) 0.0205(3) -0.0064(2) 0.000 0.000
Au3 0.0153(2) 0.0160(2) 0.0186(2) 0.000 0.000 0.00179(19)
Te1 0.0143(3) 0.0152(4) 0.0150(4) 0.000 0.000 -0.0002(3)
Te2 0.0150(4) 0.0145(4) 0.0154(4) 0.000 0.000 0.0003(3)
 
_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
Tl Au2 2.9653(7) . ?
Tl Au3 3.0579(4) . ?
Tl Au3 3.0579(4) 7_575 ?
Tl Au1 3.1341(7) . ?
Tl Te1 3.4854(7) 7_575 ?
Tl Te1 3.4854(7) . ?
Au1 Te1 2.6173(5) 3_545 ?
Au1 Te1 2.6173(5) 5_575 ?
Au1 Au2 2.8677(7) 1_455 ?
Au1 Au3 2.9117(3) 5_565 ?
Au1 Au3 2.9117(3) 3 ?
Au2 Te2 2.6061(5) 7_576 ?
Au2 Te2 2.6061(5) . ?
Au2 Au1 2.8677(7) 1_655 ?
Au3 Te2 2.6074(9) 5_665 ?
Au3 Te1 2.6195(10) 3_545 ?
Au3 Au1 2.9117(3) 5_565 ?
Au3 Au1 2.9117(3) 2_565 ?
Au3 Tl 3.0579(4) 6_556 ?
Te1 Au1 2.6173(5) 2_575 ?
Te1 Au1 2.6173(5) 5_575 ?
Te1 Au3 2.6195(10) 3 ?
Te1 Tl 3.4854(7) 6_556 ?
Te2 Au2 2.6061(5) 6 ?
Te2 Au3 2.6074(9) 5_665 ?
 
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
Au2 Tl Au3 96.881(12) . . ?
Au2 Tl Au3 96.881(12) . 7_575 ?
Au3 Tl Au3 166.24(2) . 7_575 ?
Au2 Tl Au1 180.0 . . ?
Au3 Tl Au1 83.119(12) . . ?
Au3 Tl Au1 83.119(12) 7_575 . ?
Au2 Tl Te1 105.965(15) . 7_575 ?
Au3 Tl Te1 74.729(10) . 7_575 ?
Au3 Tl Te1 101.389(12) 7_575 7_575 ?
Au1 Tl Te1 74.035(15) . 7_575 ?
Au2 Tl Te1 105.965(15) . . ?
Au3 Tl Te1 101.389(12) . . ?
Au3 Tl Te1 74.729(10) 7_575 . ?
Au1 Tl Te1 74.035(15) . . ?
Te1 Tl Te1 148.07(3) 7_575 . ?
Te1 Au1 Te1 170.47(4) 3_545 5_575 ?
Te1 Au1 Au2 94.76(2) 3_545 1_455 ?
Te1 Au1 Au2 94.76(2) 5_575 1_455 ?
Te1 Au1 Au3 92.092(15) 3_545 5_565 ?
Te1 Au1 Au3 89.134(15) 5_575 5_565 ?
Au2 Au1 Au3 82.602(13) 1_455 5_565 ?
Te1 Au1 Au3 89.134(15) 3_545 3 ?
Te1 Au1 Au3 92.092(15) 5_575 3 ?
Au2 Au1 Au3 82.602(13) 1_455 3 ?
Au3 Au1 Au3 165.20(3) 5_565 3 ?
Te1 Au1 Tl 85.24(2) 3_545 . ?
Te1 Au1 Tl 85.24(2) 5_575 . ?
Au2 Au1 Tl 180.0 1_455 . ?
Au3 Au1 Tl 97.398(13) 5_565 . ?
Au3 Au1 Tl 97.398(13) 3 . ?
Te2 Au2 Te2 176.35(4) 7_576 . ?
Te2 Au2 Au1 91.825(19) 7_576 1_655 ?
Te2 Au2 Au1 91.825(19) . 1_655 ?
Te2 Au2 Tl 88.175(19) 7_576 . ?
Te2 Au2 Tl 88.175(19) . . ?
Au1 Au2 Tl 180.0 1_655 . ?
Te2 Au3 Te1 175.74(3) 5_665 3_545 ?
Te2 Au3 Au1 90.810(18) 5_665 5_565 ?
Te1 Au3 Au1 92.34(2) 3_545 5_565 ?
Te2 Au3 Au1 90.810(18) 5_665 2_565 ?
Te1 Au3 Au1 92.34(2) 3_545 2_565 ?
Au1 Au3 Au1 84.647(12) 5_565 2_565 ?
Te2 Au3 Tl 89.963(19) 5_665 6_556 ?
Te1 Au3 Tl 86.772(19) 3_545 6_556 ?
Au1 Au3 Tl 177.427(12) 5_565 6_556 ?
Au1 Au3 Tl 97.796(5) 2_565 6_556 ?
Te2 Au3 Tl 89.963(19) 5_665 . ?
Te1 Au3 Tl 86.772(19) 3_545 . ?
Au1 Au3 Tl 97.796(5) 5_565 . ?
Au1 Au3 Tl 177.427(12) 2_565 . ?
Tl Au3 Tl 79.750(11) 6_556 . ?
Au1 Te1 Au1 97.02(3) 2_575 5_575 ?
Au1 Te1 Au3 103.35(2) 2_575 3 ?
Au1 Te1 Au3 103.35(2) 5_575 3 ?
Au1 Te1 Tl 155.64(3) 2_575 . ?
Au1 Te1 Tl 93.917(9) 5_575 . ?
Au3 Te1 Tl 95.16(2) 3 . ?
Au1 Te1 Tl 93.917(9) 2_575 6_556 ?
Au1 Te1 Tl 155.64(3) 5_575 6_556 ?
Au3 Te1 Tl 95.16(2) 3 6_556 ?
Tl Te1 Tl 68.457(15) . 6_556 ?
Au2 Te2 Au2 97.58(3) . 6 ?
Au2 Te2 Au3 94.06(2) . 5_665 ?
Au2 Te2 Au3 94.06(2) 6 5_665 ?
 
_diffrn_measured_fraction_theta_max    0.984
_diffrn_reflns_theta_full              30.00
_diffrn_measured_fraction_theta_full   0.999
_refine_diff_density_max    2.134
_refine_diff_density_min   -3.584
_refine_diff_density_rms    0.629