#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:40:15 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179198 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/36/4313611.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4313611
loop_
_publ_author_name
'Fu Qiang Huang'
'Christine Flaschenriem'
'Paul Brazis'
'Carl R. Kannewurf'
'James A Ibers'
_publ_section_title
;
 Synthesis, Structure, Electrical Properties, and Band Structure
 Calculations of TiAsTe
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3194
_journal_page_last               3198
_journal_paper_doi               10.1021/ic020688b
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'As Te Ti'
_chemical_formula_weight         250.42
_chemical_name_common            'Titanium arsenic telluride'
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           71
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_atom_sites_solution_hydrogens   none
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.5730(8)
_cell_length_b                   5.2491(12)
_cell_length_c                   12.794(3)
_cell_measurement_temperature    153(2)
_cell_volume                     239.95(10)
_computing_cell_refinement       'SMART version 5.054 (Bruker 2000)'
_computing_data_collection       'SMART version 5.054 (Bruker 2000)'
_computing_data_reduction        'SAINT-Plus version 6.22 (Bruker 2000)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker 1000-CCD'
_diffrn_measurement_method       ω
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0117
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1067
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         3.18
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    28.740
_exptl_absorpt_correction_T_max  0.73214
_exptl_absorpt_correction_T_min  0.27164
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.932
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.386
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.558
_refine_diff_density_min         -2.128
_refine_diff_density_rms         0.610
_refine_ls_extinction_coef       0.0063(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.506
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.506
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0216
_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/[σ²(Fo²)+(0.0350P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0605
_reflns_number_gt                186
_reflns_number_total             189
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020688b.cif
_cod_data_source_block           final
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4313611
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
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
Ti Ti 0.5000 0.0000 0.11847(9) 0.0054(4) Uani 1 4 d S . .
As As 0.0000 0.25672(13) 0.0000 0.0056(3) Uani 1 4 d S . .
Te Te 0.0000 0.0000 0.29073(3) 0.0056(3) Uani 1 4 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
Ti 0.0053(6) 0.0062(7) 0.0049(6) 0.000 0.000 0.000
As 0.0054(4) 0.0060(5) 0.0053(5) 0.000 0.000 0.000
Te 0.0059(4) 0.0062(4) 0.0048(4) 0.000 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
As Ti As 59.81(3) 9 . ?
As Ti As 111.78(4) 9 1_655 ?
As Ti As 82.75(3) . 1_655 ?
As Ti As 82.75(3) 9 9_655 ?
As Ti As 111.78(4) . 9_655 ?
As Ti As 59.81(3) 1_655 9_655 ?
As Ti Te 148.42(2) 9 1_655 ?
As Ti Te 148.42(2) . 1_655 ?
As Ti Te 91.112(17) 1_655 1_655 ?
As Ti Te 91.112(17) 9_655 1_655 ?
As Ti Te 91.112(17) 9 . ?
As Ti Te 91.112(17) . . ?
As Ti Te 148.42(2) 1_655 . ?
As Ti Te 148.42(2) 9_655 . ?
Te Ti Te 78.06(4) 1_655 . ?
As Ti Te 133.070(15) 9 13 ?
As Ti Te 76.765(18) . 13 ?
As Ti Te 76.765(18) 1_655 13 ?
As Ti Te 133.070(15) 9_655 13 ?
Te Ti Te 71.68(2) 1_655 13 ?
Te Ti Te 71.68(2) . 13 ?
As Ti Te 76.765(18) 9 13_545 ?
As Ti Te 133.070(15) . 13_545 ?
As Ti Te 133.070(15) 1_655 13_545 ?
As Ti Te 76.765(18) 9_655 13_545 ?
Te Ti Te 71.68(2) 1_655 13_545 ?
Te Ti Te 71.68(2) . 13_545 ?
Te Ti Te 132.25(5) 13 13_545 ?
As Ti Ti 55.89(2) 9 9_655 ?
As Ti Ti 55.89(2) . 9_655 ?
As Ti Ti 55.89(2) 1_655 9_655 ?
As Ti Ti 55.89(2) 9_655 9_655 ?
Te Ti Ti 140.970(18) 1_655 9_655 ?
Te Ti Ti 140.970(18) . 9_655 ?
Te Ti Ti 113.87(2) 13 9_655 ?
Te Ti Ti 113.87(2) 13_545 9_655 ?
As As As 180.0 9_565 9 ?
As As Ti 119.906(16) 9_565 9 ?
As As Ti 60.094(16) 9 9 ?
As As Ti 119.906(16) 9_565 . ?
As As Ti 60.094(16) 9 . ?
Ti As Ti 120.19(3) 9 . ?
As As Ti 119.906(16) 9_565 1_455 ?
As As Ti 60.094(16) 9 1_455 ?
Ti As Ti 68.22(4) 9 1_455 ?
Ti As Ti 82.75(3) . 1_455 ?
As As Ti 119.906(16) 9_565 9_655 ?
As As Ti 60.094(16) 9 9_655 ?
Ti As Ti 82.75(3) 9 9_655 ?
Ti As Ti 68.22(4) . 9_655 ?
Ti As Ti 120.19(3) 1_455 9_655 ?
Ti Te Ti 78.06(4) 1_455 . ?
Ti Te Ti 108.32(2) 1_455 13 ?
Ti Te Ti 108.32(2) . 13 ?
Ti Te Ti 108.32(2) 1_455 13_545 ?
Ti Te Ti 108.32(2) . 13_545 ?
Ti Te Ti 132.25(5) 13 13_545 ?
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
Ti As 2.7027(9) 9 ?
Ti As 2.7027(9) . ?
Ti As 2.7027(9) 1_655 ?
Ti As 2.7027(9) 9_655 ?
Ti Te 2.8370(11) 1_655 ?
Ti Te 2.8370(11) . ?
Ti Te 2.8701(7) 13 ?
Ti Te 2.8701(7) 13_545 ?
Ti Ti 3.031(2) 9_655 ?
As As 2.5541(15) 9_565 ?
As As 2.6950(15) 9 ?
As Ti 2.7027(9) 9 ?
As Ti 2.7027(9) 1_455 ?
As Ti 2.7027(9) 9_655 ?
Te Ti 2.8370(11) 1_455 ?
Te Ti 2.8701(7) 13 ?
Te Ti 2.8701(7) 13_545 ?
