High-efficiency Thermoelectric Ba8Cu14Ge6P26: Bridging the gap between tetrel-based and tetrel-free clathrates
Wang, Jian; Lebedev, Oleg I.; Lee, Kathleen; Dolyniuk, Juli-Anna; Klavins, Peter; Bux, Sabah K.; Kovnir, Kirill; Chem. Sci.  (2017) –; doi:10.1039/C7SC03482B

data_1547493
_publ_section_title
;
 High-efficiency Thermoelectric Ba8Cu14Ge6P26: Bridging the gap between
 tetrel-based and tetrel-free clathrates
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC03482B
_journal_year                    2017
_chemical_formula_sum            'Ba8 Cu14 Ge6 P26'
_chemical_formula_weight         3229.04
_space_group_crystal_system      cubic
_space_group_IT_number           223
_space_group_name_Hall           '-P 4n 2 3'
_space_group_name_H-M_alt        'P m -3 n'
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-08-09 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.0626(8)
_cell_length_b                   10.0626(8)
_cell_length_c                   10.0626(8)
_cell_measurement_reflns_used    15568
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.508
_cell_measurement_theta_min      2.863
_cell_volume                     1018.90(14)
_computing_cell_refinement       'SMART V5.625 (Bruker, 2000)'
_computing_data_collection       'SMART V5.625 (Bruker, 2000)'
_computing_data_reduction        'SAINT V6.32 (Bruker, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'profile data from \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0116
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15568
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.508
_diffrn_reflns_theta_min         2.863
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    20.086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker, 2003)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    5.263
_exptl_crystal_description       Block
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_transmission_factor_max   0.567
_exptl_transmission_factor_min   0.359
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.00092(10)
_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   1.149
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         333
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0164
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0057P)^2^+4.6740P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0309
_refine_ls_wR_factor_ref         0.0317
_reflns_Friedel_coverage         0.000
_reflns_number_gt                300
_reflns_number_total             333
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc03482b2.cif
_cod_data_source_block           Ba8Cu14Ge6P26
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1018.9(2)
_cod_database_code               1547493
_shelx_estimated_absorpt_t_min   0.379
_shelx_estimated_absorpt_t_max   0.689
_shelxl_version_number           2014/6
_shelx_res_checksum              23429