α-CsCu<sub>5</sub>Se<sub>3</sub>: Discovery of a Low-Cost Bulk Selenide with High Thermoelectric Performance.
Ma, Ni; Li, Yan-Yan; Chen, Ling; Wu, Li-Ming; Journal of the American Chemical Society 142 (2020) 5293–5303; doi:10.1021/jacs.0c00062

data_4134373
_publ_section_title
;
 \a-CsCu<sub>5</sub>Se<sub>3</sub>: Discovery of a Low-Cost Bulk Selenide
 with High Thermoelectric Performance.
;
_journal_issue                   11
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5293
_journal_page_last               5303
_journal_paper_doi               10.1021/jacs.0c00062
_journal_volume                  142
_journal_year                    2020
_chemical_formula_sum            'Cs Cu5 Se3'
_chemical_formula_weight         687.49
_space_group_crystal_system      tetragonal
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_space_group_name_Hall           '-P 4n 2n'
_space_group_name_H-M_alt        'P 42/m n m'
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_cell_angle_beta                 90
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_cell_measurement_theta_min      3.07
_cell_volume                     717.46(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 11
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.0574
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_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
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_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1920
_diffrn_reflns_point_group_measured_fraction_full 11
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.408
_diffrn_reflns_theta_min         3.070
_exptl_absorpt_coefficient_mu    34.684
_exptl_absorpt_correction_T_max  0.7123
_exptl_absorpt_correction_T_min  0.6123
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.365
_exptl_crystal_description       prism
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.93
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.55
_exptl_transmission_factor_max   0.7253
_exptl_transmission_factor_min   0.6123
_refine_diff_density_max         1.845
_refine_diff_density_min         -2.148
_refine_diff_density_rms         0.452
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+10.2920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1237
_reflns_Friedel_coverage         0.000
_reflns_number_gt                392
_reflns_number_total             459
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c00062_si_002.cif
_cod_data_source_block           Y
_cod_depositor_comments
'Adding full bibliography for 4134372--4134374.cif.'
_cod_original_cell_volume        717.46(9)
_cod_database_code               4134373
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.6123
_shelx_estimated_absorpt_t_max   0.7123
_shelx_res_checksum              81584
_shelx_hkl_checksum              86830