#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012689.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2012689
loop_
_publ_author_name
'\<Cern\'y, Radovan'
'Joubert, Jean-Marc'
'Filinchuk, Yaroslav'
'Feutelais, Yves'
_publ_section_title
;
 Tl~2~Te and its relationship with Tl~5~Te~3~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i63
_journal_page_last               i65
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'Tl2 Te '
_chemical_formula_structural     'Tl2 Te'
_chemical_formula_sum            'Te Tl2'
_chemical_formula_weight         536.37
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.761(7)
_cell_angle_gamma                90
_cell_formula_units_Z            44
_cell_length_a                   15.6621(9)
_cell_length_b                   8.9873(4)
_cell_length_c                   31.196(2)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     4313.9(4)
_computing_cell_refinement       'CELL in IPDS Software'
_computing_data_collection       'EXPOSE in IPDS Software (Stoe & Cie, 1999)'
_computing_data_reduction
'ADDREF and SORTRF in Xtal (Hall et al., 2000), and TWIN in IPDS Software'
_computing_molecular_graphics    'ATOMS (Dowty, 1993)'
_computing_publication_material  'BONDLA and CIFIO in Xtal'
_computing_structure_refinement  'LSLS in Xtal '
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f oscillation'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.153
_diffrn_reflns_av_sigmaI/netI    0.167
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            12622
_diffrn_reflns_theta_full        25.93
_diffrn_reflns_theta_max         25.93
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  10
_diffrn_standards_number         200
_exptl_absorpt_coefficient_mu    89.103
_exptl_absorpt_correction_T_max  0.127
_exptl_absorpt_correction_T_min  0.019
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1999)'
_exptl_crystal_colour            'metallic dark grey'
_exptl_crystal_density_diffrn    9.084
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             9416
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         8.97
_refine_diff_density_min         -8.32
_refine_ls_extinction_coef       0.005
_refine_ls_extinction_method     'B-C type 1 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   2.372
_refine_ls_matrix_type           'full matrix'
_refine_ls_number_constraints    0
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1982
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.107
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.188
_refine_ls_wR_factor_obs         0.180
_reflns_number_gt                1989
_reflns_number_total             3865
_reflns_threshold_expression     F^2^>2\s(F^2^)
_[local]_cod_data_source_file    br1351.cif
_[local]_cod_data_source_block   I
_[local]_cod_cif_authors_sg_Hall '-c 2yc'
_cod_database_code               2012689
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,+y,1/2-z
-x,-y,-z
+x,-y,1/2+z
1/2+x,1/2+y,+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_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
Tl1 0.46047(12) 0.7406(3) 0.69222(5) 0.038(3) Uani 1.00000
Tl2 0.22052(12) 0.7372(2) 0.62040(5) 0.036(3) Uani 1.00000
Tl3 0.30498(12) 0.0964(2) 0.68758(5) 0.031(2) Uani 1.00000
Tl4 0.41703(12) 0.4103(3) 0.07023(5) 0.035(3) Uani 1.00000
Tl5 0.00857(12) 0.7388(2) 0.64247(6) 0.040(3) Uani 1.00000
Tl6 0.10549(13) 0.9425(2) 0.73832(6) 0.035(3) Uani 1.00000
Tl7 0.14865(12) 0.4548(2) 0.69500(5) 0.050(3) Uani 1.00000
Tl8 0.28563(13) 0.2439(2) 0.56210(6) 0.039(3) Uani 1.00000
Tl9 0.36524(13) 0.5251(2) 0.46395(6) 0.045(3) Uani 1.00000
Tl10 0.35436(14) 0.9243(3) 0.49974(6) 0.060(4) Uani 1.00000
Tl11 0.41698(14) 0.0902(3) 0.41512(6) 0.040(3) Uani 1.00000
Te1 0.3416(2) 0.4340(4) 0.64888(8) 0.055(4) Uani 1.00000
Te2 0.6048(2) 0.5900(3) 0.62835(8) 0.053(3) Uani 1.00000
Te3 0.3869(2) 0.9366(3) 0.60499(8) 0.049(3) Uani 1.00000
Te4 0.26927(19) 0.7502(4) 0.72596(7) 0.055(4) Uani 1.00000
Te5 0.53175(19) 0.7563(4) 0.48253(8) 0.055(4) Uani 1.00000
Te6 0.50000 0.0988(5) 0.75000 0.030(6) Uani 1.00000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Tl1 0.0342(9) 0.0417(13) 0.0415(8) 0.0014(9) 0.0003(7) 0.0114(9)
Tl2 0.0393(10) 0.0372(12) 0.0457(8) -0.0031(9) -0.0001(7) 0.0004(10)
Tl3 0.0384(9) 0.0349(10) 0.0284(7) -0.0005(9) 0.0005(7) 0.0042(7)
Tl4 0.0468(12) 0.0424(13) 0.0310(8) -0.0025(10) -0.0041(8) 0.0044(8)
Tl5 0.0298(9) 0.0339(12) 0.0795(12) 0.0037(9) -0.0011(9) -0.0076(12)
Tl6 0.0376(10) 0.0438(14) 0.0434(9) 0.0064(9) 0.0026(8) -0.0053(9)
Tl7 0.0474(12) 0.0440(14) 0.0325(8) -0.0085(9) -0.0078(8) 0.0063(8)
Tl8 0.0424(10) 0.0346(13) 0.0574(9) -0.0002(9) -0.0085(8) -0.0113(10)
Tl9 0.0433(11) 0.0452(13) 0.0379(8) -0.0013(10) 0.0014(8) -0.0008(9)
Tl10 0.0481(12) 0.0658(16) 0.0340(8) 0.0046(11) 0.0044(8) -0.0045(9)
Tl11 0.0574(13) 0.0593(16) 0.0411(9) -0.0082(12) 0.0139(9) -0.0088(10)
Te1 0.0420(18) 0.0305(18) 0.0290(13) 0.0035(15) 0.0052(12) -0.0010(12)
Te2 0.0343(15) 0.0251(17) 0.0333(13) 0.0063(14) -0.0010(11) -0.0040(12)
Te3 0.0474(18) 0.0237(17) 0.0252(12) 0.0056(14) 0.0089(12) 0.0059(12)
Te4 0.0325(14) 0.0247(18) 0.0328(12) 0.0006(14) 0.0077(10) -0.0029(15)
Te5 0.0334(14) 0.0233(18) 0.0405(13) -0.0034(13) 0.0046(11) 0.0030(14)
Te6 0.0162(18) 0.034(3) 0.0320(17) 0.00000 -0.0008(15) 0.00000
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Tl -3.556 9.659 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Te -0.772 1.675 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Tl1 Te3 . 3.266(3) yes
Tl1 Te4 . 3.356(4) yes
Tl1 Te1 . 3.457(4) yes
Tl1 Tl7 5 3.508(3) yes
Tl1 Te2 . 3.550(4) no
Tl1 Tl1 '2 656' 3.586(2) yes
Tl1 Tl6 '5 545' 3.631(3) yes
Tl1 Te6 '1 565' 3.685(4) no
Tl1 Tl6 '6 546' 3.712(3) no
Tl1 Tl4 '4 565' 3.977(2) no
Tl1 Tl2 . 4.000(2) no
Tl1 Tl3 '1 565' 4.005(3) no
Tl2 Te4 . 3.241(3) yes
Tl2 Te3 . 3.272(4) yes
Tl2 Te1 . 3.344(4) yes
Tl2 Tl9 '7 566' 3.460(3) yes
Tl2 Tl5 . 3.514(3) yes
Tl2 Te2 '5 455' 3.683(4) no
Tl2 Tl11 '7 556' 3.692(3) yes
Tl2 Tl7 . 3.756(3) no
Tl2 Tl4 '4 565' 3.934(3) no
Tl2 Tl3 '1 565' 3.940(3) no
Tl2 Tl10 '7 566' 3.986(2) no
Tl3 Te6 . 3.3016(17) yes
Tl3 Te2 '5 445' 3.329(3) yes
Tl3 Te1 . 3.354(4) yes
Tl3 Te3 '1 545' 3.403(3) yes
Tl3 Te4 '1 545' 3.417(4) yes
Tl3 Te4 '6 546' 3.422(3) yes
Tl3 Tl7 '6 546' 3.817(2) no
Tl3 Tl5 '5 545' 3.932(3) no
Tl3 Tl6 '6 546' 3.972(3) no
Tl3 Tl6 '1 545' 4.003(3) no
Tl3 Tl7 . 4.079(3) no
Tl3 Tl8 . 4.090(2) no
Tl4 Te2 '4 564' 3.154(3) yes
Tl4 Te1 '4 564' 3.234(4) yes
Tl4 Tl9 '4 564' 3.314(2) yes
Tl4 Te3 '4 564' 3.363(4) yes
Tl4 Te5 '2 655' 3.676(4) yes
Tl4 Tl8 '4 564' 3.710(3) no
Tl4 Tl10 '4 564' 3.746(3) no
Tl4 Te5 '4 564' 3.846(4) yes
Tl4 Tl11 '2 655' 3.847(3) no
Tl4 Tl9 '2 655' 3.897(3) no
Tl4 Tl5 '8 564' 3.984(3) no
Tl5 Te1 '5 455' 3.186(4) yes
Tl5 Te3 '5 445' 3.397(4) yes
Tl5 Tl7 . 3.560(3) yes
Tl5 Te2 '5 455' 3.560(4) yes
Tl5 Tl6 . 3.592(3) yes
Tl5 Te6 '5 455' 3.609(3) no
Tl5 Tl11 '7 556' 3.757(3) no
Tl5 Tl8 '5 455' 3.900(3) no
Tl6 Te4 . 3.175(4) yes
Tl6 Te4 '6 556' 3.453(4) yes
Tl6 Te1 '6 556' 3.462(3) yes
Tl6 Tl6 '2 556' 3.514(3) yes
Tl6 Te6 '5 455' 3.554(4) no
Tl6 Te2 '5 455' 3.676(3) no
Tl6 Tl7 '6 556' 4.022(3) no
Tl7 Te4 '6 546' 3.151(3) yes
Tl7 Te4 . 3.297(4) yes
Tl7 Te6 '5 455' 3.396(3) yes
Tl7 Tl11 '7 556' 3.421(2) yes
Tl7 Te1 . 3.586(4) no
Tl8 Te1 . 3.182(3) yes
Tl8 Te3 '1 545' 3.338(4) yes
Tl8 Tl9 '7 556' 3.372(3) yes
Tl8 Te5 '3 666' 3.407(4) yes
Tl8 Tl11 '7 556' 3.693(3) yes
Tl8 Tl10 '1 545' 3.739(3) yes
Tl8 Tl8 '7 556' 3.828(2) no
Tl8 Tl10 '7 566' 3.980(3) no
Tl9 Te2 '3 666' 3.175(3) yes
Tl9 Te5 '3 666' 3.283(4) yes
Tl9 Te5 . 3.300(4) yes
Tl9 Tl10 . 3.770(3) no
Tl9 Tl10 '7 566' 3.844(3) no
Tl10 Te3 . 3.229(3) yes
Tl10 Te5 . 3.293(4) yes
Tl10 Tl11 '1 565' 3.335(3) yes
Tl10 Te5 '3 676' 3.371(4) yes
Tl10 Tl11 '3 666' 4.043(3) no
Tl11 Te2 '3 666' 3.170(4) yes
Tl11 Te3 '3 666' 3.256(4) yes
Tl11 Te5 '3 666' 3.433(3) yes