Syntheses, Structures, and Magnetic and Thermoelectric Properties of Double-Tunnel Tellurides: AxRE2Cu6‒xTe6(A = K‒Cs; RE = La‒Nd)
Meng, Chang-Yu; Chen, Hong; Wang, Peng; Chen, Ling; Chemistry of Materials 23 (2011) 4910–; doi:10.1021/cm201574a

data_4000804
_publ_section_title
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 Syntheses, Structures, and Magnetic and Thermoelectric Properties of
 Double-Tunnel Tellurides: AxRE2Cu6--xTe6(A = K--Cs; RE = La--Nd)
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_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         'Cs0.25 Cu1.75 Nd0.67 Te2'
_chemical_formula_sum            'Cs0.25 Cu1.75 Nd0.67 Te2'
_chemical_formula_weight         495.78
_chemical_name_systematic
; 
 ? 
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_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                   10.0695(9)
_cell_length_b                   10.0695(9)
_cell_length_c                   4.1461(8)
_cell_measurement_reflns_used    435
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4294
_cell_measurement_theta_min      2.3354
_cell_volume                     364.07(8)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2853
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         4.05
_exptl_absorpt_coefficient_mu    28.096
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7390
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            gray
_exptl_crystal_density_diffrn    6.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             626
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.832
_refine_diff_density_min         -1.532
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       0.0026(4)
_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   1.246
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         314
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.433
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0235
_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/[\s^2^(Fo^2^)+(0.0132P)^2^+2.8346P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0443
_refine_ls_wR_factor_ref         0.0446
_reflns_number_gt                308
_reflns_number_total             314
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm201574a_si_001.cif
_cod_data_source_block           Cs0.75Nd2Cu5.25Te6
_cod_depositor_comments
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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 
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_cod_original_sg_symbol_H-M      P6(3)/m
_cod_database_code               4000804