Ce2AgYb5/3Se6, La2CuErTe5, and Ce2CuTmTe5: Three new quaternary interlanthanide chalcogenides
Babo, Jean-Marie; Albrecht-Schmitt, Thomas E.; Journal of Solid State Chemistry 197 (2013) 414–419; doi:10.1016/j.jssc.2012.08.024

data_1562797
_publ_section_title
;
 Ce2AgYb5/3Se6, La2CuErTe5, and Ce2CuTmTe5: Three new quaternary
 interlanthanide chalcogenides
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              414
_journal_page_last               419
_journal_paper_doi               10.1016/j.jssc.2012.08.024
_journal_volume                  197
_journal_year                    2013
_chemical_formula_moiety         La2CuErTe5
_chemical_formula_sum            'Br0 Cu0.67 Er0.67 La1.33 Na0 Te3.33'
_chemical_formula_weight         764.41
_chemical_name_common            'lanthanum copper erbium telluride'
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_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            6
_cell_length_a                   13.2258(4)
_cell_length_b                   4.34340(10)
_cell_length_c                   18.8032(6)
_cell_measurement_temperature    296(2)
_cell_volume                     1080.15(5)
_computing_cell_refinement       'smart saint'
_computing_data_collection       smart
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5755
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         3.60
_exptl_absorpt_coefficient_mu    30.544
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.051
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.43
_refine_diff_density_max         2.572
_refine_diff_density_min         -1.661
_refine_diff_density_rms         0.433
_refine_ls_extinction_coef       0.00007(3)
_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   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0167P)^2^+5.6578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0602
_reflns_number_gt                1176
_reflns_number_total             1403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-197-414.cif
_cod_data_source_block           La2CuErTe5
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               1562797