Electron-Deficient Telluride Cs3Cu20Te13 with Sodalite-Type Network: Syntheses, Structures, and Physical Properties.
Huai, Wen-Juan; Shen, Jin-Ni; Lin, Hua; Chen, Ling; Wu, Li-Ming; Inorganic chemistry 53 (2014) 5575–5580; doi:10.1021/ic500291v

data_4338417
_publ_section_title
;
 Electron-Deficient Telluride Cs3Cu20Te13 with Sodalite-Type Network:
 Syntheses, Structures, and Physical Properties.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5575
_journal_page_last               5580
_journal_paper_doi               10.1021/ic500291v
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'Cs3 Cu20 Te13'
_chemical_formula_sum            'Cs3 Cu20 Te13'
_chemical_formula_weight         3328.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           202
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 2 2 3'
_symmetry_space_group_name_H-M   'F m -3'
_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            4
_cell_length_a                   14.7557(6)
_cell_length_b                   14.7557(6)
_cell_length_c                   14.7557(6)
_cell_measurement_reflns_used    2558
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3542
_cell_measurement_theta_min      2.3908
_cell_volume                     3212.8(2)
_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 28.5714
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  Saturn724+
_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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6914
_diffrn_reflns_theta_full        27.35
_diffrn_reflns_theta_max         27.35
_diffrn_reflns_theta_min         3.91
_exptl_absorpt_coefficient_mu    27.841
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4520
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5684
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.0800
_exptl_crystal_size_min          0.0700
_refine_diff_density_max         3.520
_refine_diff_density_min         -2.076
_refine_diff_density_rms         0.350
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0672P)^2^+201.6913P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1208
_reflns_number_gt                340
_reflns_number_total             345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500291v_si_002.cif
_cod_data_source_block           Cs3Cu20Te13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338417.cif.
;
_cod_original_sg_symbol_H-M      Fm-3
_cod_database_code               4338417