Gold Derivatives of Eight Rare-Earth-Metal-Rich Tellurides: Monoclinic R7Au2Te2 and Orthorhombic R6AuTe2 Types
Ping Chai; John D. Corbett; Inorganic Chemistry 51 (2012) 3548–3556; doi:10.1021/ic202342v

data_4328645
_publ_section_title
;
 Gold Derivatives of Eight Rare-Earth-Metal-Rich Tellurides: Monoclinic
 R7Au2Te2 and Orthorhombic R6AuTe2 Types
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3548
_journal_page_last               3556
_journal_paper_doi               10.1021/ic202342v
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Au0.89 Sc6 Te2'
_chemical_formula_weight         700.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
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_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_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                   20.191(4)
_cell_length_b                   3.9199(7)
_cell_length_c                   10.7452(13)
_cell_measurement_reflns_used    1022
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.39
_cell_measurement_theta_min      4.31
_cell_volume                     850.4(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0721
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7055
_diffrn_reflns_theta_full        28.15
_diffrn_reflns_theta_max         28.15
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    26.459
_exptl_absorpt_correction_T_max  0.1993
_exptl_absorpt_correction_T_min  0.0720
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    5.473
_exptl_crystal_density_meas      0
_exptl_crystal_F_000             1202
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.937
_refine_diff_density_min         -2.150
_refine_diff_density_rms         0.465
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0291P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                915
_reflns_number_total             1149
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202342v_si_004.cif
_cod_data_source_block           pnma
_cod_original_cell_volume        850.5(2)
_cod_database_code               4328645