Structural stability and thermoelectric performance of high quality synthetic and natural pyrites (FeS<sub>2</sub>).
Zuñiga-Puelles, E; Cardoso-Gil, R; Bobnar, M.; Veremchuk, I.; Himcinschi, C.; Hennig, C.; Kortus, J.; Heide, G.; Gumeniuk, R.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 10703–10713; doi:10.1039/c9dt01902b

data_7700358
_publ_section_title
;
 Structural stability and thermoelectric performance of high quality
 synthetic and natural pyrites (FeS<sub>2</sub>).
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10703
_journal_page_last               10713
_journal_paper_doi               10.1039/c9dt01902b
_journal_volume                  48
_journal_year                    2019
_chemical_formula_analytical     'Fe1 S2'
_chemical_formula_sum            'Fe S2'
_chemical_formula_weight         119.98
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_audit_creation_method           'WinCSD program'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4178(2)
_cell_length_b                   5.4178(2)
_cell_length_c                   5.4178(2)
_cell_measurement_reflns_used    1587
_cell_measurement_temperature    295.0
_cell_measurement_theta_max      42.7
_cell_measurement_theta_min      8.4
_cell_volume                     159.026(10)
_computing_cell_refinement       WinCSD
_computing_data_reduction        WinCSD
_computing_publication_material  'WinCSD (Akselrud et al, 1993)'
_computing_structure_refinement  WinCSD
_computing_structure_solution    WinCSD
_diffrn_ambient_temperature      295.0
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: 10.0000 - 190.0000
         Image width: 0.5000
            Exp time: 25.0000
       Rotation axis: Phi
               Omega: 0.0000
                 Chi: 0.0000
                 Phi: 0.0000
                 XTD: 42.1300
              2theta: -10.0000
;
_diffrn_measurement_device
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC7: Eulerian 3-circle
;
_diffrn_measurement_method       'profile data from \f-scans'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.090752
_diffrn_orient_matrix_UB_12      0.128718
_diffrn_orient_matrix_UB_13      0.096173
_diffrn_orient_matrix_UB_21      0.046346
_diffrn_orient_matrix_UB_22      -0.126728
_diffrn_orient_matrix_UB_23      0.125879
_diffrn_orient_matrix_UB_31      0.153850
_diffrn_orient_matrix_UB_32      -0.037752
_diffrn_orient_matrix_UB_33      -0.094650
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710730
_diffrn_reflns_av_R_equivalents  0.0106
_diffrn_reflns_av_sigmaI/netI    0.0110
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            145
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        37.7
_diffrn_reflns_theta_max         74.930
_diffrn_reflns_theta_min         6.523
_diffrn_source_current           38.0
_diffrn_source_power             1.9
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    11.53
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R. H. (1995) Acta Cryst. A51, 33-38'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    5.0112
_exptl_crystal_description       prism
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.60
_refine_diff_density_max         0.31423
_refine_diff_density_min         -0.26125
_refine_ls_extinction_coef       0.052(5)
_refine_ls_extinction_method     Sheldrick
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     0
_refine_ls_number_reflns         145
_refine_ls_restrained_S_all      1.025
_refine_ls_restrained_S_obs      1.025
_refine_ls_R_factor_all          0.015
_refine_ls_R_factor_gt           0.0151
_refine_ls_shift/su_max          0.006602
_refine_ls_shift/su_mean         0.001499
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     66.0775Log(F~o~)^4^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.015
_refine_ls_wR_factor_ref         0.0176
_reflns_number_gt                140
_reflns_number_total             140
_reflns_threshold_expression     'F~o~ > 4\s(F~o~)'
_cod_data_source_file            c9dt01902b1.cif
_cod_data_source_block           FeS2
_cod_depositor_comments          'Adding full bibliography for 7700358.cif.'
_cod_original_cell_volume        159.02(2)
_cod_original_formula_sum        'Fe1 S2'
_cod_database_code               7700358
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
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