#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/07/4000794.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_4000794
loop_
_publ_author_name
'Meng, Chang-Yu'
'Chen, Hong'
'Wang, Peng'
'Chen, Ling'
_publ_section_title
;
 Syntheses, Structures, and Magnetic and Thermoelectric Properties of
 Double-Tunnel Tellurides: AxRE2Cu6--xTe6(A = K--Cs; RE = La--Nd)
;
_journal_issue                   22
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4910
_journal_paper_doi               10.1021/cm201574a
_journal_volume                  23
_journal_year                    2011
_chemical_formula_moiety         'Ce0.67 Cu1.76 K0.24 Te2'
_chemical_formula_sum            'Ce0.67 Cu1.76 K0.24 Te2'
_chemical_formula_weight         469.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   9.9649(9)
_cell_length_b                   9.9649(9)
_cell_length_c                   4.2042(9)
_cell_measurement_reflns_used    443
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4372
_cell_measurement_theta_min      2.3599
_cell_volume                     361.54(9)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  SCXMini
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2820
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    25.785
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4767
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            gray
_exptl_crystal_density_diffrn    6.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             595
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.243
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       0.0052(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.320
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         315
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.356
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0203
_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)+(0.0160P)²+0.8593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0422
_refine_ls_wR_factor_ref         0.0426
_reflns_number_gt                309
_reflns_number_total             315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm201574a_si_001.cif
_cod_data_source_block           K0.73Ce2Cu5.27Te6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 63/m '
_cod_database_code               4000794
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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
K1 K 0.0000 0.0000 0.2500 0.054(8) Uani 0.158(14) 6 d SPU
K2 K 0.0000 0.0000 0.0000 0.072(8) Uani 0.207(16) 6 d SPU
Ce Ce 0.6667 0.3333 0.2500 0.0141(2) Uani 1 6 d S
Cu Cu 0.40006(12) 0.43416(11) 0.2500 0.0185(3) Uani 0.878(3) 2 d SPU
Te Te 0.11709(5) 0.38829(5) 0.2500 0.01505(19) Uani 1 2 d SU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 '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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 '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
K2 K1 K2 180.0 4 .
K2 K1 K1 0.0 4 7_556
K2 K1 K1 180.0 . 7_556
K2 K1 K1 180.0 4 7
K2 K1 K1 0.0 . 7
K1 K1 K1 180.0 7_556 7
K2 K1 K2 180.0 4 4_554
K2 K1 K2 0.0 . 4_554
K1 K1 K2 180.0 7_556 4_554
K1 K1 K2 0.0 7 4_554
K2 K1 K2 0.0 4 1_556
K2 K1 K2 180.0 . 1_556
K1 K1 K2 0.0 7_556 1_556
K1 K1 K2 180.0 7 1_556
K2 K1 K2 180.0 4_554 1_556
K2 K1 Te 90.0 4 2
K2 K1 Te 90.0 . 2
K1 K1 Te 90.0 7_556 2
K1 K1 Te 90.0 7 2
K2 K1 Te 90.0 4_554 2
K2 K1 Te 90.0 1_556 2
K2 K1 Te 90.0 4 .
K2 K1 Te 90.0 . .
K1 K1 Te 90.0 7_556 .
K1 K1 Te 90.0 7 .
K2 K1 Te 90.0 4_554 .
K2 K1 Te 90.0 1_556 .
Te K1 Te 120.0 2 .
K2 K1 Te 90.0 4 3
K2 K1 Te 90.0 . 3
K1 K1 Te 90.0 7_556 3
K1 K1 Te 90.0 7 3
K2 K1 Te 90.0 4_554 3
K2 K1 Te 90.0 1_556 3
Te K1 Te 120.0 2 3
Te K1 Te 120.0 . 3
K2 K1 Te 58.555(7) 4 8_556
K2 K1 Te 121.445(7) . 8_556
K1 K1 Te 58.555(7) 7_556 8_556
K1 K1 Te 121.445(7) 7 8_556
K2 K1 Te 121.445(7) 4_554 8_556
K2 K1 Te 58.555(7) 1_556 8_556
Te K1 Te 148.555(7) 2 8_556
Te K1 Te 64.750(2) . 8_556
Te K1 Te 64.750(2) 3 8_556
K2 K1 Te 121.445(7) 4 7
K2 K1 Te 58.555(7) . 7
K1 K1 Te 121.445(7) 7_556 7
K1 K1 Te 58.555(7) 7 7
K2 K1 Te 58.555(7) 4_554 7
K2 K1 Te 121.445(7) 1_556 7
Te K1 Te 64.750(2) 2 7
Te K1 Te 148.555(7) . 7
Te K1 Te 64.750(2) 3 7
Te K1 Te 129.500(4) 8_556 7
K2 K1 Te 121.445(7) 4 9
K2 K1 Te 58.555(7) . 9
K1 K1 Te 121.445(7) 7_556 9
K1 K1 Te 58.555(7) 7 9
K2 K1 Te 58.555(7) 4_554 9
K2 K1 Te 121.445(7) 1_556 9
Te K1 Te 64.750(2) 2 9
Te K1 Te 64.750(2) . 9
Te K1 Te 148.555(7) 3 9
Te K1 Te 129.500(4) 8_556 9
Te K1 Te 95.265(9) 7 9
K1 K2 K1 180.0 7 .
K1 K2 K2 180.0 7 4
K1 K2 K2 0.0 . 4
K1 K2 K2 0.0 7 4_554
K1 K2 K2 180.0 . 4_554
K2 K2 K2 180.0 4 4_554
K1 K2 K1 0.0 7 1_554
K1 K2 K1 180.0 . 1_554
K2 K2 K1 180.0 4 1_554
K2 K2 K1 0.0 4_554 1_554
K1 K2 K1 180.0 7 7_556
K1 K2 K1 0.0 . 7_556
K2 K2 K1 0.0 4 7_556
K2 K2 K1 180.0 4_554 7_556
K1 K2 K1 180.0 1_554 7_556
K1 K2 Te 72.999(4) 7 7
K1 K2 Te 107.001(4) . 7
K2 K2 Te 107.001(4) 4 7
K2 K2 Te 72.999(4) 4_554 7
K1 K2 Te 72.999(4) 1_554 7
K1 K2 Te 107.001(4) 7_556 7
K1 K2 Te 107.001(4) 7 .
K1 K2 Te 72.999(4) . .
K2 K2 Te 72.999(4) 4 .
K2 K2 Te 107.001(4) 4_554 .
K1 K2 Te 107.001(4) 1_554 .
K1 K2 Te 72.999(4) 7_556 .
Te K2 Te 180.000(13) 7 .
K1 K2 Te 107.001(4) 7 2
K1 K2 Te 72.999(4) . 2
K2 K2 Te 72.999(4) 4 2
K2 K2 Te 107.001(4) 4_554 2
K1 K2 Te 107.001(4) 1_554 2
K1 K2 Te 72.999(4) 7_556 2
Te K2 Te 68.175(4) 7 2
Te K2 Te 111.825(4) . 2
K1 K2 Te 72.999(4) 7 8
K1 K2 Te 107.001(4) . 8
K2 K2 Te 107.001(4) 4 8
K2 K2 Te 72.999(4) 4_554 8
K1 K2 Te 72.999(4) 1_554 8
K1 K2 Te 107.001(4) 7_556 8
Te K2 Te 111.825(4) 7 8
Te K2 Te 68.175(4) . 8
Te K2 Te 180.000(15) 2 8
K1 K2 Te 72.999(4) 7 9
K1 K2 Te 107.001(4) . 9
K2 K2 Te 107.001(4) 4 9
K2 K2 Te 72.999(4) 4_554 9
K1 K2 Te 72.999(4) 1_554 9
K1 K2 Te 107.001(4) 7_556 9
Te K2 Te 111.825(4) 7 9
Te K2 Te 68.175(4) . 9
Te K2 Te 68.175(4) 2 9
Te K2 Te 111.825(4) 8 9
K1 K2 Te 107.001(4) 7 3
K1 K2 Te 72.999(4) . 3
K2 K2 Te 72.999(4) 4 3
K2 K2 Te 107.001(4) 4_554 3
K1 K2 Te 107.001(4) 1_554 3
K1 K2 Te 72.999(4) 7_556 3
Te K2 Te 68.175(4) 7 3
Te K2 Te 111.825(4) . 3
Te K2 Te 111.825(4) 2 3
Te K2 Te 68.175(4) 8 3
Te K2 Te 180.000(10) 9 3
Cu Ce Cu 120.0 2_655 3_665
Cu Ce Cu 120.0 2_655 .
Cu Ce Cu 120.0 3_665 .
Cu Ce Te 47.134(12) 2_655 9_655
Cu Ce Te 91.786(16) 3_665 9_655
Cu Ce Te 130.476(12) . 9_655
Cu Ce Te 47.134(12) 2_655 9_656
Cu Ce Te 91.786(16) 3_665 9_656
Cu Ce Te 130.476(12) . 9_656
Te Ce Te 79.620(16) 9_655 9_656
Cu Ce Te 130.476(12) 2_655 7_666
Cu Ce Te 47.134(12) 3_665 7_666
Cu Ce Te 91.786(16) . 7_666
Te Ce Te 134.826(6) 9_655 7_666
Te Ce Te 83.404(12) 9_656 7_666
Cu Ce Te 130.476(12) 2_655 7_665
Cu Ce Te 47.134(12) 3_665 7_665
Cu Ce Te 91.786(16) . 7_665
Te Ce Te 83.404(12) 9_655 7_665
Te Ce Te 134.826(6) 9_656 7_665
Te Ce Te 79.620(16) 7_666 7_665
Cu Ce Te 91.785(16) 2_655 8
Cu Ce Te 130.476(12) 3_665 8
Cu Ce Te 47.134(12) . 8
Te Ce Te 83.404(12) 9_655 8
Te Ce Te 134.826(6) 9_656 8
Te Ce Te 134.826(6) 7_666 8
Te Ce Te 83.404(12) 7_665 8
Cu Ce Te 91.786(16) 2_655 8_556
Cu Ce Te 130.476(12) 3_665 8_556
Cu Ce Te 47.134(12) . 8_556
Te Ce Te 134.826(6) 9_655 8_556
Te Ce Te 83.404(12) 9_656 8_556
Te Ce Te 83.404(12) 7_666 8_556
Te Ce Te 134.826(6) 7_665 8_556
Te Ce Te 79.620(16) 8 8_556
Cu Ce Cu 88.15(3) 2_655 9_656
Cu Ce Cu 48.11(2) 3_665 9_656
Cu Ce Cu 134.42(2) . 9_656
Te Ce Cu 95.086(17) 9_655 9_656
Te Ce Cu 45.897(18) 9_656 9_656
Te Ce Cu 45.915(18) 7_666 9_656
Te Ce Cu 95.099(18) 7_665 9_656
Te Ce Cu 177.977(10) 8 9_656
Te Ce Cu 102.403(17) 8_556 9_656
Cu Ce Cu 88.15(3) 2_655 9_655
Cu Ce Cu 48.11(2) 3_665 9_655
Cu Ce Cu 134.42(2) . 9_655
Te Ce Cu 45.897(18) 9_655 9_655
Te Ce Cu 95.086(18) 9_656 9_655
Te Ce Cu 95.099(18) 7_666 9_655
Te Ce Cu 45.915(18) 7_665 9_655
Te Ce Cu 102.403(17) 8 9_655
Te Ce Cu 177.977(10) 8_556 9_655
Cu Ce Cu 75.57(2) 9_656 9_655
Cu Ce Cu 48.11(2) 2_655 8
Cu Ce Cu 134.42(2) 3_665 8
Cu Ce Cu 88.15(3) . 8
Te Ce Cu 45.915(18) 9_655 8
Te Ce Cu 95.099(17) 9_656 8
Te Ce Cu 177.977(11) 7_666 8
Te Ce Cu 102.403(17) 7_665 8
Te Ce Cu 45.897(18) 8 8
Te Ce Cu 95.086(18) 8_556 8
Cu Ce Cu 133.450(8) 9_656 8
Cu Ce Cu 86.379(17) 9_655 8
Te Cu Te 112.84(4) . 2_665
Te Cu Te 100.42(3) . 8
Te Cu Te 117.08(3) 2_665 8
Te Cu Te 100.42(3) . 8_556
Te Cu Te 117.08(3) 2_665 8_556
Te Cu Te 106.54(4) 8 8_556
Te Cu Cu 123.02(4) . 7_666
Te Cu Cu 58.55(4) 2_665 7_666
Te Cu Cu 135.14(6) 8 7_666
Te Cu Cu 58.53(2) 8_556 7_666
Te Cu Cu 123.02(4) . 7_665
Te Cu Cu 58.55(4) 2_665 7_665
Te Cu Cu 58.53(2) 8 7_665
Te Cu Cu 135.14(6) 8_556 7_665
Cu Cu Cu 100.33(7) 7_666 7_665
Te Cu Ce 155.91(4) . .
Te Cu Ce 91.25(3) 2_665 .
Te Cu Ce 66.57(2) 8 .
Te Cu Ce 66.57(2) 8_556 .
Cu Cu Ce 68.89(4) 7_666 .
Cu Cu Ce 68.89(4) 7_665 .
Te Cu Ce 64.083(18) . 7_666
Te Cu Ce 64.075(19) 2_665 7_666
Te Cu Ce 160.99(3) 8 7_666
Te Cu Ce 87.895(16) 8_556 7_666
Cu Cu Ce 63.00(3) 7_666 7_666
Cu Cu Ce 119.15(5) 7_665 7_666
Ce Cu Ce 131.89(2) . 7_666
Te Cu Ce 64.083(18) . 7_665
Te Cu Ce 64.075(19) 2_665 7_665
Te Cu Ce 87.895(17) 8 7_665
Te Cu Ce 160.99(3) 8_556 7_665
Cu Cu Ce 119.15(5) 7_666 7_665
Cu Cu Ce 63.00(3) 7_665 7_665
Ce Cu Ce 131.89(2) . 7_665
Ce Cu Ce 75.57(2) 7_666 7_665
Cu Te Cu 127.16(4) . 3_565
Cu Te Cu 125.738(18) . 9
Cu Te Cu 62.92(3) 3_565 9
Cu Te Cu 125.738(18) . 9_556
Cu Te Cu 62.92(3) 3_565 9_556
Cu Te Cu 106.54(4) 9 9_556
Cu Te Ce 70.020(17) . 7_666
Cu Te Ce 70.010(17) 3_565 7_666
Cu Te Ce 128.63(3) 9 7_666
Cu Te Ce 66.30(2) 9_556 7_666
Cu Te Ce 70.020(17) . 7_665
Cu Te Ce 70.010(17) 3_565 7_665
Cu Te Ce 66.30(2) 9 7_665
Cu Te Ce 128.63(3) 9_556 7_665
Ce Te Ce 79.620(16) 7_666 7_665
Cu Te K1 85.78(2) . .
Cu Te K1 147.06(3) 3_565 .
Cu Te K1 99.85(2) 9 .
Cu Te K1 99.85(2) 9_556 .
Ce Te K1 131.375(10) 7_666 .
Ce Te K1 131.375(10) 7_665 .
Cu Te K2 85.97(2) . .
Cu Te K2 143.37(2) 3_565 .
Cu Te K2 85.94(2) 9 .
Cu Te K2 113.45(3) 9_556 .
Ce Te K2 145.015(11) 7_666 .
Ce Te K2 116.417(11) 7_665 .
K1 Te K2 17.001(4) . .
Cu Te K2 85.97(2) . 4
Cu Te K2 143.37(2) 3_565 4
Cu Te K2 113.45(3) 9 4
Cu Te K2 85.94(2) 9_556 4
Ce Te K2 116.417(10) 7_666 4
Ce Te K2 145.015(11) 7_665 4
K1 Te K2 17.001(4) . 4
K2 Te K2 34.001(8) . 4
Cu Te K1 86.40(2) . 7
Cu Te K1 135.722(18) 3_565 7
Cu Te K1 74.21(2) 9 7
Cu Te K1 124.34(3) 9_556 7
Ce Te K1 153.886(13) 7_666 7
Ce Te K1 103.292(12) 7_665 7
K1 Te K1 31.445(7) . 7
K2 Te K1 14.445(3) . 7
K2 Te K1 48.446(11) 4 7
Cu Te K1 86.40(2) . 7_556
Cu Te K1 135.722(18) 3_565 7_556
Cu Te K1 124.34(3) 9 7_556
Cu Te K1 74.21(2) 9_556 7_556
Ce Te K1 103.292(12) 7_666 7_556
Ce Te K1 153.886(13) 7_665 7_556
K1 Te K1 31.445(7) . 7_556
K2 Te K1 48.446(11) . 7_556
K2 Te K1 14.445(2) 4 7_556
K1 Te K1 62.890(13) 7 7_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce Cu 3.2767(10) 2_655
Ce Cu 3.2767(10) 3_665
Ce Cu 3.2767(10) .
Ce Te 3.2833(5) 9_655
Ce Te 3.2833(5) 9_656
Ce Te 3.2833(5) 7_666
Ce Te 3.2833(5) 7_665
Ce Te 3.2833(5) 8
Ce Te 3.2833(5) 8_556
Ce Cu 3.4307(8) 9_656
Ce Cu 3.4307(8) 9_655
Ce Cu 3.4307(8) 8
Cu Te 2.6213(11) .
Cu Te 2.6223(11) 2_665
Cu Te 2.6228(7) 8
Cu Te 2.6228(7) 8_556
Cu Cu 2.7375(14) 7_666
Cu Cu 2.7375(14) 7_665
Cu Ce 3.4307(8) 7_666
Cu Ce 3.4307(8) 7_665
Te Cu 2.6223(11) 3_565
Te Cu 2.6228(7) 9
Te Cu 2.6228(7) 9_556
Te Ce 3.2833(5) 7_666
Te Ce 3.2833(5) 7_665
