Two new compounds, β-ScTe and Y~3~Au~2~, and a reassessment of Y~2~Au
Chai, Ping; Corbett, John D.; Acta Crystallographica Section C 67 (2011) i53–i55; doi:10.1107/S010827011103589X

data_2018282
_publ_section_title
;
 Two new compounds, \b-ScTe and Y~3~Au~2~, and a reassessment of Y~2~Au
;
_journal_coeditor_code           FN3086
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i53
_journal_page_last               i55
_journal_paper_doi               10.1107/S010827011103589X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Sc Te'
_chemical_formula_moiety         'Sc Te'
_chemical_formula_sum            'Sc Te'
_chemical_formula_weight         172.56
_chemical_name_systematic
;
scandium telluride
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            4
_cell_length_a                   4.0969(6)
_cell_length_b                   4.0969(6)
_cell_length_c                   13.602(3)
_cell_measurement_reflns_used    983
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      5.94
_cell_volume                     197.72(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0094
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1274
_diffrn_reflns_theta_full        28.08
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    17.642
_exptl_absorpt_correction_T_max  0.3715
_exptl_absorpt_correction_T_min  0.1772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.797
_exptl_crystal_density_meas      5.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregularly shaped'
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.210
_refine_diff_density_min         -1.648
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.566
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         92
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.566
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0179P)^2^+7.5992P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                90
_reflns_number_total             92
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3086.cif
_cod_data_source_block           ScTe
_cod_original_cell_volume        197.71(6)
_cod_original_sg_symbol_H-M      'P 63/mmc'
_cod_database_code               2018282
_cod_database_fobs_code          2018282