Synthesis, Structure, Electrical Properties, and Band Structure Calculations of TiAsTe
Fu Qiang Huang; Christine Flaschenriem; Paul Brazis; Carl R. Kannewurf; James A Ibers; Inorganic Chemistry 42 (2003) 3194–3198; doi:10.1021/ic020688b

data_4313611
_publ_section_title
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 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
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  ?
;
_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       \w
_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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0350P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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 
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_cod_database_code               4313611