Gold Derivatives of Eight Rare-Earth-Metal-Rich Tellurides: Monoclinic R7Au2Te2 and Orthorhombic R6AuTe2 Types R7Au2Te2and Orthorhombic R6AuTe2Types
Ping Chai; John D. Corbett; Inorganic Chemistry 51 (2012) 3548–3556; doi:10.1021/ic202342v

data_4328644
_publ_section_title
;
 Gold Derivatives of Eight Rare-Earth-Metal-Rich Tellurides: Monoclinic
 R7Au2Te2 and Orthorhombic R6AuTe2 Types R7Au2Te2and Orthorhombic
 R6AuTe2Types
;
_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            'Au0.85 Sc6 Te2'
_chemical_formula_weight         692.87
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_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                   20.110(2)
_cell_length_b                   3.8869(5)
_cell_length_c                   10.7053(13)
_cell_measurement_reflns_used    1475
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.16
_cell_volume                     836.79(17)
_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 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0416
_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       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7053
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    26.193
_exptl_absorpt_correction_T_max  0.2015
_exptl_absorpt_correction_T_min  0.1108
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    5.500
_exptl_crystal_density_meas      0
_exptl_crystal_F_000             1189
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.663
_refine_diff_density_min         -1.297
_refine_diff_density_rms         0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0256P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                996
_reflns_number_total             1158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202342v_si_003.cif
_cod_data_source_block           pnma
_cod_original_cell_volume        836.80(18)
_cod_database_code               4328644