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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/1/56/27/1562795.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.
#
data_1562795
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         Ce2CuTmTe5
_chemical_formula_sum            'Ce2 Cu Te5 Tm'
_chemical_formula_weight         1150.71
_chemical_name_common            'cerium copper thullium telluride'
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 114.281(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.0239(11)
_cell_length_b                   4.3196(4)
_cell_length_c                   9.5188(9)
_cell_measurement_temperature    293(2)
_cell_volume                     525.62(8)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.1016
_diffrn_reflns_av_sigmaI/netI    0.0972
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4205
_diffrn_reflns_theta_full        26.87
_diffrn_reflns_theta_max         26.87
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    32.373
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.43
_refine_diff_density_max         3.833
_refine_diff_density_min         -1.850
_refine_diff_density_rms         0.511
_refine_ls_extinction_coef       0.00047(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.869
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0388
_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)+(0.0219P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0729
_reflns_number_gt                420
_reflns_number_total             635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-197-414.cif
_cod_data_source_block           Ce2CuTmTe5
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               1562795
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
Tm1 Tm 0.5000 0.0000 0.5000 0.0155(4) Uani 1 4 d S . .
Ce1 Ce 0.32594(10) 0.0000 -0.19831(16) 0.0147(4) Uani 1 2 d S . .
Cu1 Cu 0.5607(4) -0.5000 0.7910(7) 0.0229(15) Uani 0.50 2 d SP . .
Te1 Te 0.33465(11) 0.0000 0.17480(18) 0.0130(4) Uani 1 2 d S . .
Te2 Te 0.63105(11) -0.5000 0.43793(18) 0.0129(4) Uani 1 2 d S . .
Te3 Te 0.5000 -0.5000 0.0000 0.0190(6) Uani 1 4 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ce Ce -0.2486 2.6331 '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'
Tm Tm -0.3139 5.2483 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Te1 Tm1 Te1 180.0 5_656 .
Te1 Tm1 Te2 85.89(3) 5_656 1_565
Te1 Tm1 Te2 94.11(3) . 1_565
Te1 Tm1 Te2 85.89(3) 5_656 .
Te1 Tm1 Te2 94.11(3) . .
Te2 Tm1 Te2 90.28(4) 1_565 .
Te1 Tm1 Te2 94.11(3) 5_656 5_646
Te1 Tm1 Te2 85.89(3) . 5_646
Te2 Tm1 Te2 180.0 1_565 5_646
Te2 Tm1 Te2 89.72(4) . 5_646
Te1 Tm1 Te2 94.11(3) 5_656 5_656
Te1 Tm1 Te2 85.89(3) . 5_656
Te2 Tm1 Te2 89.72(4) 1_565 5_656
Te2 Tm1 Te2 180.00(4) . 5_656
Te2 Tm1 Te2 90.28(4) 5_646 5_656
Te1 Tm1 Cu1 47.16(8) 5_656 1_565
Te1 Tm1 Cu1 132.84(8) . 1_565
Te2 Tm1 Cu1 74.56(9) 1_565 1_565
Te2 Tm1 Cu1 130.68(10) . 1_565
Te2 Tm1 Cu1 105.44(9) 5_646 1_565
Te2 Tm1 Cu1 49.32(9) 5_656 1_565
Te1 Tm1 Cu1 47.16(8) 5_656 .
Te1 Tm1 Cu1 132.84(9) . .
Te2 Tm1 Cu1 130.68(10) 1_565 .
Te2 Tm1 Cu1 74.56(9) . .
Te2 Tm1 Cu1 49.32(10) 5_646 .
Te2 Tm1 Cu1 105.44(9) 5_656 .
Cu1 Tm1 Cu1 80.71(14) 1_565 .
Te1 Tm1 Cu1 132.84(8) 5_656 5_646
Te1 Tm1 Cu1 47.16(8) . 5_646
Te2 Tm1 Cu1 105.44(9) 1_565 5_646
Te2 Tm1 Cu1 49.32(10) . 5_646
Te2 Tm1 Cu1 74.56(9) 5_646 5_646
Te2 Tm1 Cu1 130.68(10) 5_656 5_646
Cu1 Tm1 Cu1 180.0 1_565 5_646
Cu1 Tm1 Cu1 99.29(14) . 5_646
Te1 Tm1 Cu1 132.84(9) 5_656 5_656
Te1 Tm1 Cu1 47.16(8) . 5_656
Te2 Tm1 Cu1 49.32(9) 1_565 5_656
Te2 Tm1 Cu1 105.44(9) . 5_656
Te2 Tm1 Cu1 130.68(10) 5_646 5_656
Te2 Tm1 Cu1 74.56(9) 5_656 5_656
Cu1 Tm1 Cu1 99.29(14) 1_565 5_656
Cu1 Tm1 Cu1 180.0 . 5_656
Cu1 Tm1 Cu1 80.71(14) 5_646 5_656
Te1 Ce1 Te1 85.10(5) 7_545 7
Te1 Ce1 Te3 83.79(3) 7_545 .
Te1 Ce1 Te3 142.92(6) 7 .
Te1 Ce1 Te3 142.92(6) 7_545 1_565
Te1 Ce1 Te3 83.79(3) 7 1_565
Te3 Ce1 Te3 84.11(3) . 1_565
Te1 Ce1 Te2 86.66(3) 7_545 5_645
Te1 Ce1 Te2 143.92(6) 7 5_645
Te3 Ce1 Te2 70.36(3) . 5_645
Te3 Ce1 Te2 121.48(4) 1_565 5_645
Te1 Ce1 Te2 143.92(6) 7_545 5_655
Te1 Ce1 Te2 86.66(3) 7 5_655
Te3 Ce1 Te2 121.48(4) . 5_655
Te3 Ce1 Te2 70.36(3) 1_565 5_655
Te2 Ce1 Te2 79.69(4) 5_645 5_655
Te1 Ce1 Te2 77.16(4) 7_545 3_454
Te1 Ce1 Te2 77.16(4) 7 3_454
Te3 Ce1 Te2 133.69(3) . 3_454
Te3 Ce1 Te2 133.69(3) 1_565 3_454
Te2 Ce1 Te2 66.76(4) 5_645 3_454
Te2 Ce1 Te2 66.76(4) 5_655 3_454
Te1 Ce1 Te1 70.16(4) 7_545 .
Te1 Ce1 Te1 70.16(4) 7 .
Te3 Ce1 Te1 72.79(3) . .
Te3 Ce1 Te1 72.79(3) 1_565 .
Te2 Ce1 Te1 138.13(3) 5_645 .
Te2 Ce1 Te1 138.13(3) 5_655 .
Te2 Ce1 Te1 135.01(5) 3_454 .
Te3 Cu1 Te1 105.56(17) 1_556 5_656
Te3 Cu1 Te1 105.56(17) 1_556 5_646
Te1 Cu1 Te1 115.4(2) 5_656 5_646
Te3 Cu1 Te2 95.30(19) 1_556 5_646
Te1 Cu1 Te2 115.83(15) 5_656 5_646
Te1 Cu1 Te2 115.83(15) 5_646 5_646
Te3 Cu1 Tm1 127.99(13) 1_556 1_545
Te1 Cu1 Tm1 126.2(2) 5_656 1_545
Te1 Cu1 Tm1 59.70(8) 5_646 1_545
Te2 Cu1 Tm1 59.72(11) 5_646 1_545
Te3 Cu1 Tm1 127.99(13) 1_556 .
Te1 Cu1 Tm1 59.70(8) 5_656 .
Te1 Cu1 Tm1 126.2(2) 5_646 .
Te2 Cu1 Tm1 59.72(11) 5_646 .
Tm1 Cu1 Tm1 80.71(14) 1_545 .
Cu1 Te1 Cu1 115.4(2) 5_656 5_646
Cu1 Te1 Tm1 73.13(14) 5_656 .
Cu1 Te1 Tm1 73.13(14) 5_646 .
Cu1 Te1 Ce1 161.28(14) 5_656 7_545
Cu1 Te1 Ce1 78.71(11) 5_646 7_545
Tm1 Te1 Ce1 101.26(5) . 7_545
Cu1 Te1 Ce1 78.71(11) 5_656 7
Cu1 Te1 Ce1 161.28(14) 5_646 7
Tm1 Te1 Ce1 101.26(5) . 7
Ce1 Te1 Ce1 85.10(5) 7_545 7
Cu1 Te1 Ce1 84.71(15) 5_656 .
Cu1 Te1 Ce1 84.71(15) 5_646 .
Tm1 Te1 Ce1 137.20(5) . .
Ce1 Te1 Ce1 109.84(4) 7_545 .
Ce1 Te1 Ce1 109.84(4) 7 .
Cu1 Te2 Tm1 70.96(9) 5_646 1_545
Cu1 Te2 Tm1 70.96(9) 5_646 .
Tm1 Te2 Tm1 90.28(4) 1_545 .
Cu1 Te2 Ce1 81.28(11) 5_646 5_645
Tm1 Te2 Ce1 88.11(2) 1_545 5_645
Tm1 Te2 Ce1 151.09(6) . 5_645
Cu1 Te2 Ce1 81.28(11) 5_646 5_655
Tm1 Te2 Ce1 151.09(6) 1_545 5_655
Tm1 Te2 Ce1 88.11(2) . 5_655
Ce1 Te2 Ce1 79.69(4) 5_645 5_655
Cu1 Te2 Ce1 160.47(14) 5_646 3_546
Tm1 Te2 Ce1 95.65(4) 1_545 3_546
Tm1 Te2 Ce1 95.65(4) . 3_546
Ce1 Te2 Ce1 113.24(4) 5_645 3_546
Ce1 Te2 Ce1 113.24(4) 5_655 3_546
Cu1 Te3 Cu1 179.999(1) 5_646 1_554
Cu1 Te3 Ce1 92.46(11) 5_646 1_545
Cu1 Te3 Ce1 87.54(11) 1_554 1_545
Cu1 Te3 Ce1 92.46(11) 5_646 .
Cu1 Te3 Ce1 87.54(11) 1_554 .
Ce1 Te3 Ce1 84.11(3) 1_545 .
Cu1 Te3 Ce1 87.54(11) 5_646 5_655
Cu1 Te3 Ce1 92.46(11) 1_554 5_655
Ce1 Te3 Ce1 180.0 1_545 5_655
Ce1 Te3 Ce1 95.89(3) . 5_655
Cu1 Te3 Ce1 87.54(11) 5_646 5_645
Cu1 Te3 Ce1 92.46(11) 1_554 5_645
Ce1 Te3 Ce1 95.89(3) 1_545 5_645
Ce1 Te3 Ce1 180.0 . 5_645
Ce1 Te3 Ce1 84.11(3) 5_655 5_645
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tm1 Te1 3.0093(16) 5_656
Tm1 Te1 3.0093(16) .
Tm1 Te2 3.0470(10) 1_565
Tm1 Te2 3.0470(10) .
Tm1 Te2 3.0470(10) 5_646
Tm1 Te2 3.0470(10) 5_656
Tm1 Cu1 3.335(5) 1_565
Tm1 Cu1 3.335(5) .
Tm1 Cu1 3.335(5) 5_646
Tm1 Cu1 3.335(5) 5_656
Ce1 Te1 3.1939(14) 7_545
Ce1 Te1 3.1939(14) 7
Ce1 Te3 3.2244(10) .
Ce1 Te3 3.2245(10) 1_565
Ce1 Te2 3.3708(15) 5_645
Ce1 Te2 3.3708(15) 5_655
Ce1 Te2 3.417(2) 3_454
Ce1 Te1 3.503(2) .
Cu1 Te3 2.464(6) 1_556
Cu1 Te1 2.556(3) 5_656
Cu1 Te1 2.556(3) 5_646
Cu1 Te2 2.676(6) 5_646
Cu1 Tm1 3.335(5) 1_545
Te1 Cu1 2.556(3) 5_656
Te1 Cu1 2.556(3) 5_646
Te1 Ce1 3.1939(14) 7_545
Te1 Ce1 3.1939(14) 7
Te2 Cu1 2.676(6) 5_646
Te2 Tm1 3.0470(10) 1_545
Te2 Ce1 3.3708(15) 5_645
Te2 Ce1 3.3708(15) 5_655
Te2 Ce1 3.417(2) 3_546
Te3 Cu1 2.464(6) 5_646
Te3 Cu1 2.464(6) 1_554
Te3 Ce1 3.2244(10) 1_545
Te3 Ce1 3.2245(10) 5_655
Te3 Ce1 3.2245(10) 5_645
