Unravelling the Beneficial Influence of Ag insertion on the Thermoelectric Properties of the Cluster Compound K2Mo15Se19
Daigre, Gilles; Gougeon, Patrick; Gall, Philippe; Merdrignac-Conanec, Odile; Al Rahal Al Orabi, Rabih; Gautier, Régis; Dauscher, Anne; Candolfi, Christophe; Lenoir, Bertrand; ACS Applied Energy Materials  (2020) –; doi:10.1021/acsaem.9b02488

data_4517433
_publ_section_title
;
 Unravelling the Beneficial Influence of Ag insertion on the
 Thermoelectric Properties of the Cluster Compound K2Mo15Se19
;
_journal_name_full               'ACS Applied Energy Materials'
_journal_paper_doi               10.1021/acsaem.9b02488
_journal_year                    2020
_chemical_formula_sum            'K2 Mo15 Se19'
_chemical_formula_weight         3017.54
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   9.72290(10)
_cell_length_b                   9.72290(10)
_cell_length_c                   58.2467(8)
_cell_measurement_reflns_used    57775
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      44.56
_cell_measurement_theta_min      3.70
_cell_volume                     4768.63(10)
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans (\k = 0) + additional \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       95
_diffrn_reflns_limit_l_min       -114
_diffrn_reflns_number            57775
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         44.562
_diffrn_reflns_theta_min         3.699
_exptl_absorpt_coefficient_mu    27.705
_exptl_absorpt_correction_T_max  0.2811
_exptl_absorpt_correction_T_min  0.1219
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(de Meulenaar & Tompa, 1965)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.305
_exptl_crystal_description       irregular
_exptl_crystal_F_000             7884
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.071
_refine_diff_density_max         1.795
_refine_diff_density_min         -2.192
_refine_diff_density_rms         0.410
_refine_ls_extinction_coef       0.000053(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   1.058
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         4288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0220P)^2^+19.1380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2935
_reflns_number_total             4288
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ae9b02488_si_003.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        4768.63(12)
_cod_database_code               4517433
_shelxl_version_number           2014/6
_shelx_res_checksum              47155
_shelx_hkl_checksum              86269