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#$Date: 2021-05-21 12:41:15 +0300 (Fri, 21 May 2021) $
#$Revision: 265418 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/27/1562797.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
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data_1562797
loop_
_publ_author_name
'Babo, Jean-Marie'
'Albrecht-Schmitt, Thomas E.'
_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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0167P)²+5.6578P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.31070(5) 0.2500 0.63475(3) 0.01140(15) Uani 1 2 d S . .
La1 La 0.36526(6) -0.7500 0.40035(4) 0.00943(18) Uani 1 2 d S . .
La2 La -0.02709(6) -0.2500 0.67629(4) 0.01095(18) Uani 1 2 d S . .
Te1 Te 0.09846(7) 0.2500 0.57890(5) 0.0110(2) Uani 1 2 d S . .
Te2 Te 0.39078(7) -0.2500 0.53377(4) 0.0102(2) Uani 1 2 d S . .
Te3 Te 0.24242(7) -0.2500 0.73243(4) 0.0120(2) Uani 1 2 d S . .
Te4 Te 0.51674(7) 0.2500 0.69825(4) 0.0096(2) Uani 1 2 d S . .
Te5 Te 0.18265(7) -1.2500 0.39362(4) 0.01015(19) Uani 1 2 d S . .
Cu1 Cu -0.06552(14) 0.2500 0.49538(9) 0.0179(4) Uani 1 2 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Te4 Er1 Te3 91.73(3) . .
Te4 Er1 Te3 91.73(3) . 1_565
Te3 Er1 Te3 93.39(3) . 1_565
Te4 Er1 Te1 176.85(3) . .
Te3 Er1 Te1 86.11(3) . .
Te3 Er1 Te1 86.11(3) 1_565 .
Te4 Er1 Te2 86.12(2) . .
Te3 Er1 Te2 88.298(17) . .
Te3 Er1 Te2 177.31(3) 1_565 .
Te1 Er1 Te2 96.10(2) . .
Te4 Er1 Te2 86.12(2) . 1_565
Te3 Er1 Te2 177.31(3) . 1_565
Te3 Er1 Te2 88.299(17) 1_565 1_565
Te1 Er1 Te2 96.10(2) . 1_565
Te2 Er1 Te2 89.94(3) . 1_565
Te5 La1 Te5 83.85(3) . 1_565
Te5 La1 Te4 83.587(19) . 5_646
Te5 La1 Te4 141.27(3) 1_565 5_646
Te5 La1 Te4 141.27(3) . 5_656
Te5 La1 Te4 83.588(19) 1_565 5_656
Te4 La1 Te4 83.73(3) 5_646 5_656
Te5 La1 Te2 70.70(2) . 1_545
Te5 La1 Te2 122.65(3) 1_565 1_545
Te4 La1 Te2 86.872(18) 5_646 1_545
Te4 La1 Te2 144.54(3) 5_656 1_545
Te5 La1 Te2 122.65(3) . .
Te5 La1 Te2 70.69(2) 1_565 .
Te4 La1 Te2 144.54(3) 5_646 .
Te4 La1 Te2 86.872(18) 5_656 .
Te2 La1 Te2 81.26(3) 1_545 .
Te5 La1 Te2 135.039(17) . 5_646
Te5 La1 Te2 135.039(17) 1_565 5_646
Te4 La1 Te2 75.91(2) 5_646 5_646
Te4 La1 Te2 75.91(2) 5_656 5_646
Te2 La1 Te2 68.65(2) 1_545 5_646
Te2 La1 Te2 68.65(2) . 5_646
Te5 La1 Te3 70.06(2) . 2_544
Te5 La1 Te3 70.07(2) 1_565 2_544
Te4 La1 Te3 71.21(2) 5_646 2_544
Te4 La1 Te3 71.21(2) 5_656 2_544
Te2 La1 Te3 136.658(17) 1_545 2_544
Te2 La1 Te3 136.658(17) . 2_544
Te2 La1 Te3 135.28(3) 5_646 2_544
Te4 La2 Te4 83.59(3) 6_557 6_547
Te4 La2 Te5 147.80(3) 6_557 5_536
Te4 La2 Te5 87.727(18) 6_547 5_536
Te4 La2 Te5 87.727(18) 6_557 5_546
Te4 La2 Te5 147.80(3) 6_547 5_546
Te5 La2 Te5 83.30(3) 5_536 5_546
Te4 La2 Te1 138.86(3) 6_557 1_545
Te4 La2 Te1 82.719(19) 6_547 1_545
Te5 La2 Te1 69.83(2) 5_536 1_545
Te5 La2 Te1 122.17(3) 5_546 1_545
Te4 La2 Te1 82.72(2) 6_557 .
Te4 La2 Te1 138.85(3) 6_547 .
Te5 La2 Te1 122.17(3) 5_536 .
Te5 La2 Te1 69.83(2) 5_546 .
Te1 La2 Te1 82.60(3) 1_545 .
Te4 La2 Cu1 127.86(3) 6_557 5_556
Te4 La2 Cu1 127.86(3) 6_547 5_556
Te5 La2 Cu1 81.21(3) 5_536 5_556
Te5 La2 Cu1 81.21(3) 5_546 5_556
Te1 La2 Cu1 45.63(2) 1_545 5_556
Te1 La2 Cu1 45.62(2) . 5_556
Te4 La2 Te3 78.45(2) 6_557 6_557
Te4 La2 Te3 78.45(2) 6_547 6_557
Te5 La2 Te3 69.44(2) 5_536 6_557
Te5 La2 Te3 69.44(2) 5_546 6_557
Te1 La2 Te3 135.459(18) 1_545 6_557
Te1 La2 Te3 135.460(18) . 6_557
Cu1 La2 Te3 140.16(4) 5_556 6_557
Te4 La2 Te3 67.91(2) 6_557 .
Te4 La2 Te3 67.91(2) 6_547 .
Te5 La2 Te3 135.886(17) 5_536 .
Te5 La2 Te3 135.886(17) 5_546 .
Te1 La2 Te3 70.98(2) 1_545 .
Te1 La2 Te3 70.98(2) . .
Cu1 La2 Te3 85.72(4) 5_556 .
Te3 La2 Te3 134.12(2) 6_557 .
Cu1 Te1 Cu1 112.06(7) 5_556 5_566
Cu1 Te1 Cu1 63.41(5) 5_556 .
Cu1 Te1 Cu1 63.41(5) 5_566 .
Cu1 Te1 Er1 110.04(4) 5_556 .
Cu1 Te1 Er1 110.04(5) 5_566 .
Cu1 Te1 Er1 164.60(5) . .
Cu1 Te1 La2 139.49(5) 5_556 1_565
Cu1 Te1 La2 70.46(4) 5_566 1_565
Cu1 Te1 La2 85.28(4) . 1_565
Er1 Te1 La2 106.12(3) . 1_565
Cu1 Te1 La2 70.46(4) 5_556 .
Cu1 Te1 La2 139.49(5) 5_566 .
Cu1 Te1 La2 85.28(4) . .
Er1 Te1 La2 106.12(3) . .
La2 Te1 La2 82.60(3) 1_565 .
Er1 Te2 Er1 89.94(3) 1_545 .
Er1 Te2 La1 152.88(4) 1_545 1_565
Er1 Te2 La1 88.265(15) . 1_565
Er1 Te2 La1 88.265(15) 1_545 .
Er1 Te2 La1 152.88(4) . .
La1 Te2 La1 81.26(3) 1_565 .
Er1 Te2 La1 95.75(2) 1_545 5_646
Er1 Te2 La1 95.75(2) . 5_646
La1 Te2 La1 111.35(2) 1_565 5_646
La1 Te2 La1 111.35(2) . 5_646
Er1 Te3 Er1 93.39(3) . 1_545
Er1 Te3 La1 133.274(14) . 2_545
Er1 Te3 La1 133.274(14) 1_545 2_545
Er1 Te3 La2 92.19(3) . 6_657
Er1 Te3 La2 92.19(3) 1_545 6_657
La1 Te3 La2 84.90(3) 2_545 6_657
Er1 Te3 La2 96.63(2) . .
Er1 Te3 La2 96.63(2) 1_545 .
La1 Te3 La2 82.22(3) 2_545 .
La2 Te3 La2 167.12(3) 6_657 .
Er1 Te4 La1 102.16(3) . 5_646
Er1 Te4 La1 102.16(3) . 5_656
La1 Te4 La1 83.73(3) 5_646 5_656
Er1 Te4 La2 97.33(3) . 6_667
La1 Te4 La2 160.49(4) 5_646 6_667
La1 Te4 La2 93.038(14) 5_656 6_667
Er1 Te4 La2 97.33(3) . 6_657
La1 Te4 La2 93.038(14) 5_646 6_657
La1 Te4 La2 160.49(4) 5_656 6_657
La2 Te4 La2 83.59(3) 6_667 6_657
Cu1 Te5 La1 114.31(4) 5_546 .
Cu1 Te5 La1 114.31(4) 5_546 1_545
La1 Te5 La1 83.85(3) . 1_545
Cu1 Te5 La2 87.01(4) 5_546 5_536
La1 Te5 La2 158.05(3) . 5_536
La1 Te5 La2 92.262(15) 1_545 5_536
Cu1 Te5 La2 87.01(4) 5_546 5_546
La1 Te5 La2 92.261(15) . 5_546
La1 Te5 La2 158.06(3) 1_545 5_546
La2 Te5 La2 83.30(3) 5_536 5_546
Te5 Cu1 Te1 109.22(5) 5_546 5_556
Te5 Cu1 Te1 109.22(5) 5_546 5_566
Te1 Cu1 Te1 112.06(7) 5_556 5_566
Te5 Cu1 Te1 90.68(6) 5_546 .
Te1 Cu1 Te1 116.59(5) 5_556 .
Te1 Cu1 Te1 116.59(5) 5_566 .
Te5 Cu1 Cu1 108.72(8) 5_546 5_566
Te1 Cu1 Cu1 141.61(11) 5_556 5_566
Te1 Cu1 Cu1 59.33(4) 5_566 5_566
Te1 Cu1 Cu1 57.26(6) . 5_566
Te5 Cu1 Cu1 108.72(8) 5_546 5_556
Te1 Cu1 Cu1 59.33(4) 5_556 5_556
Te1 Cu1 Cu1 141.61(11) 5_566 5_556
Te1 Cu1 Cu1 57.26(6) . 5_556
Cu1 Cu1 Cu1 102.54(12) 5_566 5_556
Te5 Cu1 La2 164.19(7) 5_546 5_556
Te1 Cu1 La2 63.91(4) 5_556 5_556
Te1 Cu1 La2 63.91(4) 5_566 5_556
Te1 Cu1 La2 105.13(6) . 5_556
Cu1 Cu1 La2 80.65(7) 5_566 5_556
Cu1 Cu1 La2 80.65(7) 5_556 5_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 Te4 2.9751(11) .
Er1 Te3 2.9842(7) .
Er1 Te3 2.9842(7) 1_565
Er1 Te1 2.9971(11) .
Er1 Te2 3.0730(7) .
Er1 Te2 3.0730(7) 1_565
La1 Te5 3.2504(9) .
La1 Te5 3.2504(9) 1_565
La1 Te4 3.2541(8) 5_646
La1 Te4 3.2541(8) 5_656
La1 Te2 3.3352(9) 1_545
La1 Te2 3.3352(9) .
La1 Te2 3.4563(12) 5_646
La1 Te3 3.4637(11) 2_544
La2 Te4 3.2584(8) 6_557
La2 Te4 3.2584(8) 6_547
La2 Te5 3.2677(9) 5_536
La2 Te5 3.2677(9) 5_546
La2 Te1 3.2903(9) 1_545
La2 Te1 3.2904(9) .
La2 Cu1 3.4525(19) 5_556
La2 Te3 3.4984(12) 6_557
La2 Te3 3.7174(12) .
Te1 Cu1 2.6186(11) 5_556
Te1 Cu1 2.6186(11) 5_566
Te1 Cu1 2.678(2) .
Te1 La2 3.2903(9) 1_565
Te2 Er1 3.0730(7) 1_545
Te2 La1 3.3352(9) 1_565
Te2 La1 3.4562(12) 5_646
Te3 Er1 2.9842(7) 1_545
Te3 La1 3.4638(11) 2_545
Te3 La2 3.4986(12) 6_657
Te4 La1 3.2541(8) 5_646
Te4 La1 3.2541(8) 5_656
Te4 La2 3.2585(8) 6_667
Te4 La2 3.2585(8) 6_657
Te5 Cu1 2.599(2) 5_546
Te5 La1 3.2504(9) 1_545
Te5 La2 3.2677(9) 5_536
Te5 La2 3.2677(9) 5_546
Cu1 Te5 2.599(2) 5_546
Cu1 Te1 2.6186(11) 5_556
Cu1 Te1 2.6186(11) 5_566
Cu1 Cu1 2.784(2) 5_566
Cu1 Cu1 2.784(2) 5_556
Cu1 La2 3.4525(19) 5_556
