Design in solid state chemistry based on phase homologies. Sb4Te3 and Sb8Te9 as new members of the series (Sb2Te3)m.(Sb2)n.
Poudeu, Pierre F. P.; Kanatzidis, Mercouri G.; Chemical communications (Cambridge, England)  (2005) 2672–2674; doi:10.1039/b500695c

data_7113354
_publ_section_title
;
 Design in solid state chemistry based on phase homologies. Sb4Te3 and
 Sb8Te9 as new members of the series (Sb2Te3)m.(Sb2)n.
;
_journal_issue                   21
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2672
_journal_page_last               2674
_journal_paper_doi               10.1039/b500695c
_journal_year                    2005
_chemical_formula_sum            'Sb8 Te9'
_chemical_formula_weight         2122.4
_chemical_melting_point          813.15
_chemical_name_systematic
;
antimony telluride (8/9)
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   4.2738(5)
_cell_length_b                   4.2738(5)
_cell_length_c                   102.69(2)
_cell_measurement_reflns_used    6155
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.52
_cell_measurement_theta_min      0.59
_cell_volume                     1624.4(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond (Brandenburg, 1995)'
_computing_publication_material  'SHELXL-97 and Diamond'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       131
_diffrn_reflns_limit_l_min       -131
_diffrn_reflns_number            6155
_diffrn_reflns_theta_full        28.52
_diffrn_reflns_theta_max         28.52
_diffrn_reflns_theta_min         0.59
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    21.682
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.331
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
The absorption correction was based on 903 unique reflections
using the SADABS program. Sheldric, G. M. (1996). SADABS. Bruker Area
Detector
Absorption Correction Software. University of Gottingen, Germany.
;
_exptl_crystal_colour            silver-like
_exptl_crystal_density_diffrn    6.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2628
_exptl_crystal_size_max          none
_exptl_crystal_size_mid          none
_exptl_crystal_size_min          none
_refine_diff_density_max         1.417
_refine_diff_density_min         -1.963
_refine_diff_density_rms         0.235
_refine_ls_extinction_coef       0.00043(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0168P)^2^+63.2276P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                528
_reflns_number_total             623
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b500695c.txt
_cod_data_source_block           Sb8Te9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '540\%' was changed to '813.15' - it
was converted from degrees Celsius(C) to
Kelvins(K).

'_symmetry_cell_setting' value 'Trigonal' changed to
'trigonal' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1624.4(5)
_cod_original_sg_symbol_H-M      R-3m
_cod_database_code               7113354