#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/82/2018282.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_2018282
loop_
_publ_author_name
'Chai, Ping'
'Corbett, John D.'
_publ_section_title
;
 Two new compounds, β-ScTe and Y₃Au₂, and a reassessment of Y₂Au
;
_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       'φ and 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  0.0198
_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/[σ²(Fo²)+(0.0179P)²+7.5992P] where P=(Fo²+2Fc²)/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>2σ(I)
_iucr_refine_instructions_details
;
TITL beta ScTe in P6(3)/mmc
CELL 0.71073   4.0969   4.0969  13.6016  90.000  90.000 120.000
ZERR    4.00   0.0006   0.0006   0.0027   0.000   0.000   0.000
LATT  1
SYMM -Y, X-Y, Z
SYMM -X+Y, -X, Z
SYMM -X, -Y, 0.5+Z
SYMM Y, -X+Y, 0.5+Z
SYMM X-Y, X, 0.5+Z
SYMM Y, X, -Z
SYMM X-Y, -Y, -Z
SYMM -X, -X+Y, -Z
SYMM -Y, -X, 0.5-Z
SYMM -X+Y, Y, 0.5-Z
SYMM X, X-Y, 0.5-Z
SFAC SC TE
UNIT 4 4
TEMP 0
L.S. 4
BOND
FMAP 2
PLAN 20
acta
SIZE 0.08 0.07 0.15
omit -2 50
WGHT    0.017900    7.599200
FVAR       0.53794
MOLE   1
TE1   2    0.333333    0.666667    0.250000    10.08333    0.00789    0.00789 =
         0.00768    0.00000    0.00000    0.00395
TE2   2    0.000000    0.000000    0.000000    10.08333    0.01002    0.01002 =
         0.01295    0.00000    0.00000    0.00501
SC    1    0.333333    0.666667    0.618327    10.16667    0.02764    0.02764 =
         0.01699    0.00000    0.00000    0.01382
MOLE   2
HKLF 4
REM  196mmc in P6(3)/mmc
REM R1 =  0.0358 for     90 Fo > 4sig(Fo)  and  0.0377 for all     92 data
REM      8 parameters refined using      0 restraints
END
WGHT      0.0297      7.7344
REM Highest difference peak  1.210,  deepest hole -1.648,  1-sigma level  0.303
Q1    1   0.1873  0.5937  0.2500  10.25000  0.05    0.64
Q2    1  -0.3570 -0.1785 -0.0027  10.50000  0.05    0.62
Q3    1   0.1837  0.8163  0.5881  10.50000  0.05    0.61
Q4    1   0.0000 -0.2933  0.0000  10.50000  0.05    0.56
Q5    1   0.1116  0.2232  0.2983  10.50000  0.05    0.56
Q6    1   0.3194  0.2298  0.2500  10.50000  0.05    0.55
Q7    1   0.6613  0.8307  0.3549  10.50000  0.05    0.53
Q8    1  -0.0178  0.4911  0.5400  10.50000  0.05    0.44
Q9    1  -0.3670 -0.1835  0.0819  10.50000  0.05    0.44
Q10   1   0.3138  0.9704  0.6821  11.00000  0.05    0.38
Q11   1   0.5049  0.4951  0.6659  10.50000  0.05    0.37
Q12   1  -0.0274  0.4863  0.6335  10.50000  0.05    0.33
Q13   1  -0.1138 -0.2276  0.0422  10.50000  0.05    0.26
Q14   1   0.6870  1.0787  0.6308  11.00000  0.05    0.24
Q15   1   0.0000  1.0000  0.2500  10.08333  0.05    0.24
Q16   1  -0.1119 -0.2237 -0.0463  10.50000  0.05    0.21
;
_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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'
loop_
_atom_site_type_symbol
_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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Te Te1 0.3333 0.6667 0.2500 0.0078(7) Uani d S 1 12
Te Te2 0.0000 0.0000 0.0000 0.0110(7) Uani d S 1 12
Sc Sc1 0.3333 0.6667 0.6183(3) 0.0241(13) Uani d S 1 6
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
Te1 0.0079(8) 0.0079(8) 0.0077(10) 0.0039(4) 0.000 0.000
Te2 0.0100(8) 0.0100(8) 0.0130(11) 0.0050(4) 0.000 0.000
Sc1 0.0276(19) 0.0276(19) 0.017(2) 0.0138(10) 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
Sc Sc 0.2519 0.3716 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
Sc1 Te1 Sc1 4_664 13_666 74.27(15)
Sc1 Te1 Sc1 4_664 4_564 87.33(11)
Sc1 Te1 Sc1 13_666 4_564 133.02(5)
Sc1 Te1 Sc1 4_664 13_676 133.02(5)
Sc1 Te1 Sc1 13_666 13_676 87.33(11)
Sc1 Te1 Sc1 4_564 13_676 133.02(5)
Sc1 Te1 Sc1 4_664 4_674 87.33(11)
Sc1 Te1 Sc1 13_666 4_674 133.02(5)
Sc1 Te1 Sc1 4_564 4_674 87.33(11)
Sc1 Te1 Sc1 13_676 4_674 74.26(15)
Sc1 Te1 Sc1 4_664 13_566 133.02(5)
Sc1 Te1 Sc1 13_666 13_566 87.33(11)
Sc1 Te1 Sc1 4_564 13_566 74.26(15)
Sc1 Te1 Sc1 13_676 13_566 87.33(11)
Sc1 Te1 Sc1 4_674 13_566 133.02(5)
Sc1 Te2 Sc1 16_446 4_664 180.00(16)
Sc1 Te2 Sc1 16_446 16_556 91.45(11)
Sc1 Te2 Sc1 4_664 16_556 88.55(11)
Sc1 Te2 Sc1 16_446 4_554 88.55(11)
Sc1 Te2 Sc1 4_664 4_554 91.45(11)
Sc1 Te2 Sc1 16_556 4_554 180.00(16)
Sc1 Te2 Sc1 16_446 4_564 88.55(11)
Sc1 Te2 Sc1 4_664 4_564 91.45(11)
Sc1 Te2 Sc1 16_556 4_564 88.55(11)
Sc1 Te2 Sc1 4_554 4_564 91.45(11)
Sc1 Te2 Sc1 16_446 16_546 91.45(11)
Sc1 Te2 Sc1 4_664 16_546 88.55(11)
Sc1 Te2 Sc1 16_556 16_546 91.45(11)
Sc1 Te2 Sc1 4_554 16_546 88.55(11)
Sc1 Te2 Sc1 4_564 16_546 180.00(16)
Te2 Sc1 Te2 4 4_565 91.45(11)
Te2 Sc1 Te2 4 4_665 91.45(11)
Te2 Sc1 Te2 4_565 4_665 91.45(11)
Te2 Sc1 Te1 4 13_666 90.574(11)
Te2 Sc1 Te1 4_565 13_666 177.10(15)
Te2 Sc1 Te1 4_665 13_666 90.574(11)
Te2 Sc1 Te1 4 13_676 177.10(15)
Te2 Sc1 Te1 4_565 13_676 90.574(11)
Te2 Sc1 Te1 4_665 13_676 90.574(11)
Te1 Sc1 Te1 13_666 13_676 87.33(10)
Te2 Sc1 Te1 4 13_566 90.574(11)
Te2 Sc1 Te1 4_565 13_566 90.573(11)
Te2 Sc1 Te1 4_665 13_566 177.10(15)
Te1 Sc1 Te1 13_666 13_566 87.33(10)
Te1 Sc1 Te1 13_676 13_566 87.33(10)
Te2 Sc1 Sc1 4 16_557 124.23(8)
Te2 Sc1 Sc1 4_565 16_557 124.23(8)
Te2 Sc1 Sc1 4_665 16_557 124.23(8)
Te1 Sc1 Sc1 13_666 16_557 52.87(7)
Te1 Sc1 Sc1 13_676 16_557 52.87(7)
Te1 Sc1 Sc1 13_566 16_557 52.87(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Te1 Sc1 4_664 2.967(3)
Te1 Sc1 13_666 2.967(3)
Te1 Sc1 4_564 2.967(3)
Te1 Sc1 13_676 2.967(3)
Te1 Sc1 4_674 2.967(3)
Te1 Sc1 13_566 2.967(3)
Te2 Sc1 16_446 2.861(3)
Te2 Sc1 4_664 2.861(3)
Te2 Sc1 16_556 2.861(3)
Te2 Sc1 4_554 2.861(3)
Te2 Sc1 4_564 2.861(3)
Te2 Sc1 16_546 2.861(3)
Sc1 Te2 4 2.861(3)
Sc1 Te2 4_565 2.861(3)
Sc1 Te2 4_665 2.861(3)
Sc1 Te1 13_666 2.967(3)
Sc1 Te1 13_676 2.967(3)
Sc1 Te1 13_566 2.967(3)
