#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/07/4000796.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_4000796
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         'Cu1.74 K0.26 Nd0.67 Te2'
_chemical_formula_sum            'Cu1.74 K0.26 Nd0.67 Te2'
_chemical_formula_weight         472.17
_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                   9.9683(6)
_cell_length_b                   9.9683(6)
_cell_length_c                   4.1590(5)
_cell_measurement_reflns_used    1082
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4372
_cell_measurement_theta_min      4.0884
_cell_volume                     357.90(5)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_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 14.6306
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  Mercury70
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0154
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2740
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    26.896
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5295
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            gray
_exptl_crystal_density_diffrn    6.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       0.0130(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   1.246
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         306
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.267
_refine_ls_R_factor_all          0.0147
_refine_ls_R_factor_gt           0.0139
_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)+(0.0059P)²+1.2618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0305
_refine_ls_wR_factor_ref         0.0308
_reflns_number_gt                300
_reflns_number_total             306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm201574a_si_001.cif
_cod_data_source_block           K0.77Nd2Cu5.23Te6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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      P6(3)/m
_cod_database_code               4000796
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 0.040(6) Uani 0.160(13) 6 d SPU
K2 K 0.0000 0.0000 0.0000 0.071(7) Uani 0.223(14) 6 d SPU
Nd Nd 0.6667 0.3333 0.2500 0.01042(16) Uani 1 6 d S
Cu Cu 0.40216(10) 0.43504(9) 0.2500 0.0149(3) Uani 0.872(3) 2 d SPU
Te Te 0.12037(4) 0.39018(4) 0.2500 0.01193(15) 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'
Nd Nd -0.1943 3.0179 '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 58.918(4) 4 8_556
K2 K1 Te 121.082(4) . 8_556
K1 K1 Te 58.918(4) 7_556 8_556
K1 K1 Te 121.082(4) 7 8_556
K2 K1 Te 121.082(4) 4_554 8_556
K2 K1 Te 58.918(4) 1_556 8_556
Te K1 Te 148.918(4) 2 8_556
Te K1 Te 64.646(1) . 8_556
Te K1 Te 64.646(1) 3 8_556
K2 K1 Te 121.082(4) 4 7
K2 K1 Te 58.918(4) . 7
K1 K1 Te 121.082(4) 7_556 7
K1 K1 Te 58.918(4) 7 7
K2 K1 Te 58.918(4) 4_554 7
K2 K1 Te 121.082(4) 1_556 7
Te K1 Te 64.646(1) 2 7
Te K1 Te 148.918(4) . 7
Te K1 Te 64.646(1) 3 7
Te K1 Te 129.291(3) 8_556 7
K2 K1 Te 121.082(4) 4 9
K2 K1 Te 58.918(4) . 9
K1 K1 Te 121.082(4) 7_556 9
K1 K1 Te 58.918(4) 7 9
K2 K1 Te 58.918(4) 4_554 9
K2 K1 Te 121.082(4) 1_556 9
Te K1 Te 64.646(1) 2 9
Te K1 Te 64.646(1) . 9
Te K1 Te 148.918(4) 3 9
Te K1 Te 129.291(2) 8_556 9
Te K1 Te 95.751(6) 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 106.773(3) 7 .
K1 K2 Te 73.227(3) . .
K2 K2 Te 73.227(3) 4 .
K2 K2 Te 106.773(3) 4_554 .
K1 K2 Te 106.773(3) 1_554 .
K1 K2 Te 73.227(3) 7_556 .
K1 K2 Te 73.227(3) 7 8
K1 K2 Te 106.773(3) . 8
K2 K2 Te 106.773(3) 4 8
K2 K2 Te 73.227(3) 4_554 8
K1 K2 Te 73.227(3) 1_554 8
K1 K2 Te 106.773(3) 7_556 8
Te K2 Te 67.971(2) . 8
K1 K2 Te 73.227(3) 7 7
K1 K2 Te 106.773(3) . 7
K2 K2 Te 106.773(3) 4 7
K2 K2 Te 73.227(3) 4_554 7
K1 K2 Te 73.227(3) 1_554 7
K1 K2 Te 106.773(3) 7_556 7
Te K2 Te 180.0 . 7
Te K2 Te 112.029(2) 8 7
K1 K2 Te 106.773(3) 7 3
K1 K2 Te 73.227(3) . 3
K2 K2 Te 73.227(3) 4 3
K2 K2 Te 106.773(3) 4_554 3
K1 K2 Te 106.773(3) 1_554 3
K1 K2 Te 73.227(3) 7_556 3
Te K2 Te 112.029(2) . 3
Te K2 Te 67.971(2) 8 3
Te K2 Te 67.971(2) 7 3
K1 K2 Te 106.773(3) 7 2
K1 K2 Te 73.227(3) . 2
K2 K2 Te 73.227(3) 4 2
K2 K2 Te 106.773(3) 4_554 2
K1 K2 Te 106.773(3) 1_554 2
K1 K2 Te 73.227(3) 7_556 2
Te K2 Te 112.029(2) . 2
Te K2 Te 180.000(13) 8 2
Te K2 Te 67.971(2) 7 2
Te K2 Te 112.029(2) 3 2
K1 K2 Te 73.227(3) 7 9
K1 K2 Te 106.773(3) . 9
K2 K2 Te 106.773(3) 4 9
K2 K2 Te 73.227(3) 4_554 9
K1 K2 Te 73.227(3) 1_554 9
K1 K2 Te 106.773(3) 7_556 9
Te K2 Te 67.971(2) . 9
Te K2 Te 112.029(2) 8 9
Te K2 Te 112.029(2) 7 9
Te K2 Te 180.000(9) 3 9
Te K2 Te 67.971(2) 2 9
Te Nd Te 79.499(11) 9_655 9_656
Te Nd Te 134.784(4) 9_655 7_666
Te Nd Te 83.494(8) 9_656 7_666
Te Nd Te 83.494(8) 9_655 7_665
Te Nd Te 134.784(4) 9_656 7_665
Te Nd Te 79.499(11) 7_666 7_665
Te Nd Te 83.494(8) 9_655 8
Te Nd Te 134.784(4) 9_656 8
Te Nd Te 134.784(4) 7_666 8
Te Nd Te 83.494(8) 7_665 8
Te Nd Te 134.784(4) 9_655 8_556
Te Nd Te 83.494(8) 9_656 8_556
Te Nd Te 83.494(8) 7_666 8_556
Te Nd Te 134.784(4) 7_665 8_556
Te Nd Te 79.499(11) 8 8_556
Te Nd Cu 47.382(9) 9_655 2_655
Te Nd Cu 47.382(9) 9_656 2_655
Te Nd Cu 130.842(10) 7_666 2_655
Te Nd Cu 130.842(10) 7_665 2_655
Te Nd Cu 91.325(13) 8 2_655
Te Nd Cu 91.325(13) 8_556 2_655
Te Nd Cu 91.325(13) 9_655 3_665
Te Nd Cu 91.325(13) 9_656 3_665
Te Nd Cu 47.382(9) 7_666 3_665
Te Nd Cu 47.382(9) 7_665 3_665
Te Nd Cu 130.842(10) 8 3_665
Te Nd Cu 130.842(10) 8_556 3_665
Cu Nd Cu 120.0 2_655 3_665
Te Nd Cu 130.842(10) 9_655 .
Te Nd Cu 130.842(10) 9_656 .
Te Nd Cu 91.325(13) 7_666 .
Te Nd Cu 91.325(13) 7_665 .
Te Nd Cu 47.382(9) 8 .
Te Nd Cu 47.382(9) 8_556 .
Cu Nd Cu 120.0 2_655 .
Cu Nd Cu 120.0 3_665 .
Te Nd Cu 94.755(13) 9_655 9_656
Te Nd Cu 46.032(15) 9_656 9_656
Te Nd Cu 46.093(15) 7_666 9_656
Te Nd Cu 94.799(14) 7_665 9_656
Te Nd Cu 177.673(9) 8 9_656
Te Nd Cu 102.828(12) 8_556 9_656
Cu Nd Cu 88.60(2) 2_655 9_656
Cu Nd Cu 47.529(17) 3_665 9_656
Cu Nd Cu 134.402(19) . 9_656
Te Nd Cu 46.032(15) 9_655 9_655
Te Nd Cu 94.755(13) 9_656 9_655
Te Nd Cu 94.799(14) 7_666 9_655
Te Nd Cu 46.093(15) 7_665 9_655
Te Nd Cu 102.828(12) 8 9_655
Te Nd Cu 177.673(9) 8_556 9_655
Cu Nd Cu 88.60(2) 2_655 9_655
Cu Nd Cu 47.529(17) 3_665 9_655
Cu Nd Cu 134.402(19) . 9_655
Cu Nd Cu 74.845(18) 9_656 9_655
Te Nd Cu 46.093(15) 9_655 8
Te Nd Cu 94.799(14) 9_656 8
Te Nd Cu 177.673(9) 7_666 8
Te Nd Cu 102.828(12) 7_665 8
Te Nd Cu 46.032(15) 8 8
Te Nd Cu 94.755(13) 8_556 8
Cu Nd Cu 47.529(17) 2_655 8
Cu Nd Cu 134.402(19) 3_665 8
Cu Nd Cu 88.60(2) . 8
Cu Nd Cu 133.207(6) 9_656 8
Cu Nd Cu 86.909(13) 9_655 8
Te Cu Te 111.75(3) . 2_665
Te Cu Te 100.67(3) . 8
Te Cu Te 117.96(2) 2_665 8
Te Cu Te 100.67(3) . 8_556
Te Cu Te 117.96(2) 2_665 8_556
Te Cu Te 105.17(3) 8 8_556
Te Cu Cu 122.63(3) . 7_666
Te Cu Cu 58.99(3) 2_665 7_666
Te Cu Cu 135.13(5) 8 7_666
Te Cu Cu 58.97(2) 8_556 7_666
Te Cu Cu 122.63(3) . 7_665
Te Cu Cu 58.99(3) 2_665 7_665
Te Cu Cu 58.97(2) 8 7_665
Te Cu Cu 135.13(5) 8_556 7_665
Cu Cu Cu 100.84(5) 7_666 7_665
Te Cu Nd 155.87(3) . .
Te Cu Nd 92.38(2) 2_665 .
Te Cu Nd 66.072(18) 8 .
Te Cu Nd 66.072(18) 8_556 .
Cu Cu Nd 69.31(3) 7_666 .
Cu Cu Nd 69.31(3) 7_665 .
Te Cu Nd 63.555(16) . 7_666
Te Cu Nd 63.530(16) 2_665 7_666
Te Cu Nd 161.02(3) 8 7_666
Te Cu Nd 88.874(12) 8_556 7_666
Cu Cu Nd 63.16(3) 7_666 7_666
Cu Cu Nd 119.03(4) 7_665 7_666
Nd Cu Nd 132.471(17) . 7_666
Te Cu Nd 63.555(16) . 7_665
Te Cu Nd 63.530(16) 2_665 7_665
Te Cu Nd 88.874(12) 8 7_665
Te Cu Nd 161.02(3) 8_556 7_665
Cu Cu Nd 119.03(4) 7_666 7_665
Cu Cu Nd 63.16(3) 7_665 7_665
Nd Cu Nd 132.471(17) . 7_665
Nd Cu Nd 74.845(18) 7_666 7_665
Cu Te Cu 128.25(3) . 3_565
Cu Te Cu 126.424(14) . 9
Cu Te Cu 62.04(2) 3_565 9
Cu Te Cu 126.424(14) . 9_556
Cu Te Cu 62.04(2) 3_565 9_556
Cu Te Cu 105.17(3) 9 9_556
Cu Te Nd 70.413(15) . 7_666
Cu Te Nd 70.377(15) 3_565 7_666
Cu Te Nd 128.15(2) 9 7_666
Cu Te Nd 66.546(18) 9_556 7_666
Cu Te Nd 70.413(15) . 7_665
Cu Te Nd 70.377(15) 3_565 7_665
Cu Te Nd 66.546(18) 9 7_665
Cu Te Nd 128.15(2) 9_556 7_665
Nd Te Nd 79.499(11) 7_666 7_665
Cu Te K1 86.05(2) . .
Cu Te K1 145.70(2) 3_565 .
Cu Te K1 99.76(2) 9 .
Cu Te K1 99.76(2) 9_556 .
Nd Te K1 131.851(8) 7_666 .
Nd Te K1 131.851(7) 7_665 .
Cu Te K2 86.221(19) . .
Cu Te K2 142.272(19) 3_565 .
Cu Te K2 86.162(19) 9 .
Cu Te K2 113.05(2) 9_556 .
Nd Te K2 145.420(9) 7_666 .
Nd Te K2 117.019(7) 7_665 .
K1 Te K2 16.773(3) . .
Cu Te K2 86.221(19) . 4
Cu Te K2 142.272(19) 3_565 4
Cu Te K2 113.05(2) 9 4
Cu Te K2 86.162(19) 9_556 4
Nd Te K2 117.019(7) 7_666 4
Nd Te K2 145.420(9) 7_665 4
K1 Te K2 16.773(3) . 4
K2 Te K2 33.546(5) . 4
Cu Te K1 86.620(17) . 7
Cu Te K1 135.029(15) 3_565 7
Cu Te K1 74.640(19) 9 7
Cu Te K1 123.72(2) 9_556 7
Nd Te K1 154.358(11) 7_666 7
Nd Te K1 103.963(7) 7_665 7
K1 Te K1 31.082(4) . 7
K2 Te K1 14.309(2) . 7
K2 Te K1 47.855(7) 4 7
Cu Te K1 86.620(17) . 7_556
Cu Te K1 135.029(15) 3_565 7_556
Cu Te K1 123.72(2) 9 7_556
Cu Te K1 74.640(19) 9_556 7_556
Nd Te K1 103.963(7) 7_666 7_556
Nd Te K1 154.358(11) 7_665 7_556
K1 Te K1 31.082(4) . 7_556
K2 Te K1 47.855(7) . 7_556
K2 Te K1 14.309(2) 4 7_556
K1 Te K1 62.164(9) 7 7_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd Te 3.2521(3) 9_655
Nd Te 3.2521(3) 9_656
Nd Te 3.2521(3) 7_666
Nd Te 3.2521(3) 7_665
Nd Te 3.2521(3) 8
Nd Te 3.2521(3) 8_556
Nd Cu 3.2639(8) 2_655
Nd Cu 3.2639(8) 3_665
Nd Cu 3.2639(8) .
Nd Cu 3.4220(7) 9_656
Nd Cu 3.4220(7) 9_655
Nd Cu 3.4220(7) 8
Cu Te 2.6142(9) .
Cu Te 2.6174(9) 2_665
Cu Te 2.6182(6) 8
Cu Te 2.6182(6) 8_556
Cu Cu 2.6982(11) 7_666
Cu Cu 2.6982(11) 7_665
Cu Nd 3.4220(7) 7_666
Cu Nd 3.4220(7) 7_665
Te Cu 2.6174(9) 3_565
Te Cu 2.6182(6) 9
Te Cu 2.6182(6) 9_556
Te Nd 3.2521(3) 7_666
Te Nd 3.2521(3) 7_665
