
#=======================================================================
data_global
#=======================================================================

_audit_creation_method                   'Jana2006 Version : 02/09/2008'


# 1. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic            ?
_journal_date_to_coeditor                ?
_journal_date_from_coeditor              ?
_journal_date_accepted                   ?
_journal_date_printers_first             ?
_journal_date_printers_final             ?
_journal_date_proofs_out                 ?
_journal_date_proofs_in                  ?
_journal_coeditor_name                   ?
_journal_coeditor_code                   ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code                 ?
_journal_paper_category                  ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                      ?
_journal_name_full                       'Acta Crystallographica Section C'
_journal_year                            ?
_journal_volume                          ?
_journal_issue                           ?
_journal_page_first                      ?
_journal_page_last                       ?
_journal_suppl_publ_number               ?
_journal_suppl_publ_pages                ?

#=======================================================================

# 2. SUBMISSION DETAILS

_publ_contact_author_name                ?
_publ_contact_author_address
; ?
;
_publ_contact_author_email               ?
_publ_contact_author_fax                 ?
_publ_contact_author_phone               ?

_publ_requested_journal                  'Acta Crystallographica Section C'
_publ_requested_category                 ?

_publ_contact_letter
; ?
;

#=======================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;
loop_
 _publ_author_name
 _publ_author_footnote
 _publ_author_address
 ?       # name
; ?      # footnote
;
; ?      # address
;

#=======================================================================

# 4. TEXT

_publ_section_synopsis
; ?
;
_publ_section_abstract
; ?
;
_publ_section_comment
; ?
;
_publ_section_introduction
; ?
;
_publ_section_experimental
; ?
;
_publ_section_exptl_prep
; ?
;
_publ_section_exptl_refinement
; ?
;
_publ_section_exptl_solution
; ?
;
_publ_section_discussion
; ?
;
_publ_section_acknowledgements
; ?
;
_publ_section_references
;
Petricek, V., Dusek, M. & Palatinus L. (2006). Jana2006.
Structure Determination Software Programs.
Institute of Physics, Praha, Czech Republic.

Palatinus L. & Chapuis G. (2007). J. Appl. Cryst. 40, 786-790.

# enable this reference if Diamond ver. 2 was used for visualization
#Brandenburg, K. (1999). DIAMOND. Version. 2.1c.
#Crystal Impact GbR, Bonn, Germany.

# enable this reference if Diamond ver. 3 was used for visualization
#Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3.
#Crystal Impact GbR, Postfach 1251, D-53002 Bonn, Germany.

# enable this reference if SIR97 was used for solving of the structure
#Altomare, A., Burla, M. C., Camalli, M., Cascarano, G., Giacovazzo, C.,
#Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R. (1997).
#SIR97. A Package for Crystal Structure Solution by Direct Methods
#and Refinement, Bari, Rome, Italy.

# use this reference if SIR2002 was used for solving of the structure
#Burla, M.C., Camalli, M., Carrozzini, B., Cascarano, G., Giacovazzo, C.,
#Polidori, G., Spagna, R.
#SIR2002: the program, J. Appl. Cryst, (2003). 36, 1103

# enable this reference if bond valences were calculated
#Brown, I. D. (1996). J. Appl. Cryst. 29, 479-480.

# enable this reference if Xshape wase used for crystal shape refinement
#Stoe & Cie (1998). X-SHAPE. Stoe & Cie, Darmstadt, Germany.


# enable this reference if Flack coefficient was refined
#Flack, H. D. (1983). Acta Cryst. A39, 876-881.

;
_publ_section_figure_captions
; ?
;
_publ_section_table_legends
; ?
;

#=======================================================================
data_(I)
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Au2 Te4'
_chemical_formula_weight                 904.3
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   monoclinic
_space_group_ssg_name                    'C2/m(\a0\g)0s'
loop_
 _space_group_symop_ssg_id
 _space_group_symop_ssg_operation_algebraic
 1   x1,x2,x3,x4
 2   -x1,x2,-x3,-x4+1/2
 3   -x1,-x2,-x3,-x4
 4   x1,-x2,x3,x4+1/2
 5   x1+1/2,x2+1/2,x3,x4
 6   -x1+1/2,x2+1/2,-x3,-x4+1/2
 7   -x1+1/2,-x2+1/2,-x3,-x4
 8   x1+1/2,-x2+1/2,x3,x4+1/2
_cell_length_a                           7.1901(4)
_cell_length_b                           4.4077(2)
_cell_length_c                           5.0701(3)
_cell_angle_alpha                        90
_cell_angle_beta                         90.037(4)
_cell_angle_gamma                        90
_cell_volume                             160.681(15)
_cell_modulation_dimension               1
loop_
 _cell_wave_vector_seq_id
 _cell_wave_vector_x
 _cell_wave_vector_y
 _cell_wave_vector_z
 1  -0.40260   0.00000   0.44700
_cell_formula_units_Z                    1

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            ?
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            9.3427(9)
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     366

_exptl_absorpt_coefficient_mu            63.256
_exptl_crystal_description               ?
_exptl_crystal_size_max                  ?
_exptl_crystal_size_mid                  ?
_exptl_crystal_size_min                  ?
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           ?
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              293
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71069
_diffrn_radiation_monochromator          ?
_diffrn_measurement_device               ?
_diffrn_measurement_device_type          ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?

_diffrn_reflns_number                    1629
_diffrn_reflns_theta_min                 5.24
_diffrn_reflns_theta_max                 45.11
_diffrn_reflns_theta_full                19.47
_diffrn_measured_fraction_theta_max      ?
_diffrn_measured_fraction_theta_full     0.62
_diffrn_reflns_av_R_equivalents          0.057
_diffrn_reflns_av_sigmaI/netI            0.0898
_diffrn_reflns_limit_h_min               -14
_diffrn_reflns_limit_h_max               14
_diffrn_reflns_limit_k_min               -8
_diffrn_reflns_limit_k_max               8
_diffrn_reflns_limit_l_min               -4
_diffrn_reflns_limit_l_max               10
_diffrn_reflns_limit_index_m_1_min       -1
_diffrn_reflns_limit_index_m_1_max       1
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     788
_reflns_number_gt                        698
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0480
_refine_ls_wR_factor_gt                  0.0579
_refine_ls_R_factor_all                  0.0479
_refine_ls_wR_factor_ref                 0.0579
_refine_ls_goodness_of_fit_ref           0.58
_refine_ls_goodness_of_fit_gt            0.62
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 788
_refine_ls_number_parameters             35
_refine_ls_number_restraints             2
_refine_ls_number_constraints            0
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0081000002F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0047
_refine_ls_shift/su_mean                 0.0021
_refine_diff_density_max                 0.38
_refine_diff_density_min                 -0.38
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               40(15)
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
_atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
_atom_type_scat_source
 Au  -2.013   8.802
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Te  -0.531   1.675
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

              _computing_data_collection ?
              _computing_cell_refinement ?
               _computing_data_reduction ?
           _computing_structure_solution ?
_computing_structure_refinement
 'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
           _computing_molecular_graphics ?
_computing_publication_material
 'Jana2006 (Petricek, Dusek & Palatinus, 2006)'

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Au1 Au 0 0 0 Uani 0.02352(9) 4 0.5 d . . .
  Te1 Te 0.6917(12) -0.024(4) 0.295(3) Uani 0.035(2) 8 0.5 d . . .



loop_
 _atom_site_Fourier_wave_vector_seq_id
 _atom_site_Fourier_wave_vector_x
 _atom_site_Fourier_wave_vector_y
 _atom_site_Fourier_wave_vector_z
 1  -0.40260   0.00000   0.44700

loop_
_atom_site_occ_Fourier_atom_site_label
_atom_site_occ_Fourier_wave_vector_seq_id
_atom_site_occ_Fourier_param_cos
_atom_site_occ_Fourier_param_sin
 ? ? ? ?

loop_
 _atom_site_occ_special_func_atom_site_label
 _atom_site_occ_special_func_crenel_c
 _atom_site_occ_special_func_crenel_w
 Te1  0.25  0.5

loop_
 _atom_site_displace_Fourier_atom_site_label
 _atom_site_displace_Fourier_axis
 _atom_site_displace_Fourier_wave_vector_seq_id
 _atom_site_displace_Fourier_param_cos
 _atom_site_displace_Fourier_param_sin
 Au1  x  1     0                0
 Au1  y  1     0                0.0001
 Au1  z  1     0                0
 Te1  x  1     0.0051(6)       -0.0051(19)
 Te1  y  1    -0.0313(6)        0.031(5)
 Te1  z  1     0.0105(11)      -0.012(4)

loop_
_atom_site_displace_special_func_atom_site_label
_atom_site_displace_special_func_sawtooth_ax
_atom_site_displace_special_func_sawtooth_ay
_atom_site_displace_special_func_sawtooth_az
_atom_site_displace_special_func_sawtooth_c
_atom_site_displace_special_func_sawtooth_w
 ? ? ? ? ? ?

loop_
 _atom_site_U_Fourier_atom_site_label
 _atom_site_U_Fourier_tens_elem
 _atom_site_U_Fourier_wave_vector_seq_id
 _atom_site_U_Fourier_param_cos
 _atom_site_U_Fourier_param_sin
 Au1  U11  1     0              0
 Au1  U22  1     0              0
 Au1  U33  1     0              0
 Au1  U12  1    -0.0037(4)      0
 Au1  U13  1     0              0
 Au1  U23  1     0.0011(3)      0
 Te1  U11  1     0.0002(10)     0.011(4)
 Te1  U22  1    -0.007(2)      -0.007(6)
 Te1  U33  1    -0.0023(12)     0.001(5)
 Te1  U12  1     0.0006(9)     -0.015(3)
 Te1  U13  1    -0.0021(10)    -0.009(3)
 Te1  U23  1     0.0005(12)    -0.021(4)


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance_av
 _geom_bond_distance_min
 _geom_bond_distance_max
 _geom_bond_publ_flag
  Au1 Te1 . 1_455 2.675(15) 2.671(18) 2.684(12) yes
  Au1 Te1 . 5_445 2.99(2) 2.87(2) 3.219(16) yes
  Au1 Te1 . 5_455 2.95(2) 2.870(15) 3.00(2) yes
  Au1 Te1 . 2_655 2.675(15) 2.671(18) 2.684(12) yes
  Au1 Te1 . 6_545 2.98(2) 2.87(2) 3.219(16) yes
  Au1 Te1 . 6_555 2.96(2) 2.870(15) 3.00(2) yes
  Au1 Te1 . 3_655 2.675(15) 2.671(18) 2.684(12) yes
  Au1 Te1 . 7_545 2.95(2) 2.870(15) 3.00(2) yes
  Au1 Te1 . 7_555 2.99(2) 2.87(2) 3.219(16) yes
  Au1 Te1 . 4_455 2.675(15) 2.671(18) 2.684(12) yes
  Au1 Te1 . 8_445 2.96(2) 2.870(15) 3.00(2) yes
  Au1 Te1 . 8_455 2.98(2) 2.87(2) 3.219(16) yes

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle_av
 _geom_angle_min
 _geom_angle_max
 _geom_angle_publ_flag
  Te1 Au1 Te1 1_455 . 5_445 97.9(6) 96.0(7) 98.7(6) yes
  Te1 Au1 Te1 1_455 . 5_455 96.4(6) 96.0(5) 97.1(7) yes
  Te1 Au1 Te1 1_455 . 2_655 169.7(7) 169.7(7) 169.7(7) yes
  Te1 Au1 Te1 1_455 . 6_545 83.8(6) 83.4(5) 83.9(6) yes
  Te1 Au1 Te1 1_455 . 6_555 81.7(6) 81.4(6) 82.6(5) yes
  Te1 Au1 Te1 1_455 . 3_655 176.1(7) 173.8(7) 180 yes
  Te1 Au1 Te1 1_455 . 7_545 82.4(6) 81.0(5) 83.5(7) yes
  Te1 Au1 Te1 1_455 . 7_555 85.0(6) 82.1(6) 88.5(5) yes
  Te1 Au1 Te1 1_455 . 8_445 93.6(6) 91.2(5) 96.2(7) yes
  Te1 Au1 Te1 1_455 . 8_455 98.1(6) 97.0(7) 99.1(5) yes
  Te1 Au1 Te1 5_445 . 5_455 95.8(6) 92.6(6) 97.3(6) yes
  Te1 Au1 Te1 5_445 . 2_655 83.8(6) 83.4(7) 83.9(6) yes
  Te1 Au1 Te1 5_445 . 6_545 84.2(6) 83.4(6) 84.7(7) yes
  Te1 Au1 Te1 5_445 . 6_555 178.8(6) 177.9(6) 179.9(5) yes
  Te1 Au1 Te1 5_445 . 3_655 85.0(6) 82.1(6) 88.5(7) yes
  Te1 Au1 Te1 5_445 . 7_545 86.6(6) 85.1(6) 88.0(6) yes
  Te1 Au1 Te1 5_445 . 7_555 179.7(4) 179.4(5) 180 yes
  Te1 Au1 Te1 5_445 . 4_455 98.1(6) 97.0(6) 99.1(7) yes
  Te1 Au1 Te1 5_455 . 2_655 81.7(6) 81.4(6) 82.6(7) yes
  Te1 Au1 Te1 5_455 . 6_545 178.8(6) 177.9(6) 179.9(5) yes
  Te1 Au1 Te1 5_455 . 6_555 82.8(6) 81.1(7) 85.6(6) yes
  Te1 Au1 Te1 5_455 . 3_655 82.4(7) 81.0(7) 83.5(6) yes
  Te1 Au1 Te1 5_455 . 7_545 178.8(5) 177.7(6) 180 yes
  Te1 Au1 Te1 5_455 . 7_555 86.6(6) 85.1(6) 88.0(6) yes
  Te1 Au1 Te1 5_455 . 4_455 93.6(6) 91.2(7) 96.2(6) yes
  Te1 Au1 Te1 2_655 . 6_545 97.9(6) 96.0(7) 98.7(6) yes
  Te1 Au1 Te1 2_655 . 6_555 96.4(6) 96.0(5) 97.1(7) yes
  Te1 Au1 Te1 2_655 . 7_545 93.6(6) 91.2(5) 96.2(7) yes
  Te1 Au1 Te1 2_655 . 7_555 98.1(6) 97.0(7) 99.1(5) yes
  Te1 Au1 Te1 2_655 . 4_455 176.1(7) 173.8(7) 180 yes
  Te1 Au1 Te1 2_655 . 8_445 82.4(6) 81.0(5) 83.5(7) yes
  Te1 Au1 Te1 2_655 . 8_455 85.1(6) 82.1(6) 88.5(5) yes
  Te1 Au1 Te1 6_545 . 6_555 95.8(6) 92.6(6) 97.3(6) yes
  Te1 Au1 Te1 6_545 . 3_655 98.1(6) 97.0(6) 99.1(7) yes
  Te1 Au1 Te1 6_545 . 4_455 85.1(6) 82.1(6) 88.5(7) yes
  Te1 Au1 Te1 6_545 . 8_445 86.6(6) 85.1(6) 88.0(6) yes
  Te1 Au1 Te1 6_545 . 8_455 179.7(5) 179.4(5) 180 yes
  Te1 Au1 Te1 6_555 . 3_655 93.6(6) 91.2(7) 96.2(6) yes
  Te1 Au1 Te1 6_555 . 4_455 82.4(7) 81.0(7) 83.5(6) yes
  Te1 Au1 Te1 6_555 . 8_445 178.7(6) 177.7(6) 180 yes
  Te1 Au1 Te1 6_555 . 8_455 86.6(6) 85.1(6) 88.0(6) yes
  Te1 Au1 Te1 3_655 . 7_545 96.4(6) 96.0(5) 97.1(7) yes
  Te1 Au1 Te1 3_655 . 7_555 97.9(6) 96.0(7) 98.7(6) yes
  Te1 Au1 Te1 3_655 . 4_455 169.7(7) 169.7(7) 169.7(7) yes
  Te1 Au1 Te1 3_655 . 8_445 81.7(6) 81.4(6) 82.6(5) yes
  Te1 Au1 Te1 3_655 . 8_455 83.8(6) 83.4(5) 83.9(6) yes
  Te1 Au1 Te1 7_545 . 7_555 95.8(6) 92.6(5) 97.3(6) yes
  Te1 Au1 Te1 7_545 . 4_455 81.7(6) 81.4(6) 82.6(7) yes
  Te1 Au1 Te1 7_545 . 8_445 82.8(6) 81.1(7) 85.6(6) yes
  Te1 Au1 Te1 7_545 . 8_455 178.8(6) 177.9(6) 179.9(5) yes
  Te1 Au1 Te1 7_555 . 4_455 83.8(6) 83.4(7) 83.9(6) yes
  Te1 Au1 Te1 7_555 . 8_445 178.8(6) 177.9(6) 179.9(5) yes
  Te1 Au1 Te1 7_555 . 8_455 84.2(6) 83.4(6) 84.7(7) yes
  Te1 Au1 Te1 4_455 . 8_445 96.4(6) 96.0(5) 97.1(7) yes
  Te1 Au1 Te1 4_455 . 8_455 97.9(6) 96.0(7) 98.7(6) yes
  Te1 Au1 Te1 8_445 . 8_455 95.8(6) 92.6(5) 97.3(6) yes

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 11. STRUCTURE-FACTOR LIST


