BaGe6 and BaGe6-x: Incommensurately Ordered Vacancies as Electron Traps.
Akselrud, Lev; Wosylus, Aron; Castillo, Rodrigo; Aydemir, Umut; Prots, Yurii; Schnelle, Walter; Grin, Yuri; Schwarz, Ulrich; Inorganic chemistry  (2014) 141126111906003–; doi:10.1021/ic5021065

data_4341766
_publ_section_title
;
 BaGe6 and BaGe6-x: Incommensurately Ordered Vacancies as Electron Traps.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141126111906003
_journal_paper_doi               10.1021/ic5021065
_journal_year                    2014
_chemical_formula_sum            'Ba14 Ge78'
_chemical_formula_weight         7584.64
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_audit_creation_method           'WinCSD program'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   29.5729(8)
_cell_length_b                   11.2228(3)
_cell_length_c                   12.7992(3)
_cell_measurement_reflns_used    4322
_cell_measurement_temperature    295.0
_cell_measurement_theta_max      33.5
_cell_measurement_theta_min      1.9
_cell_volume                     4247.94(19)
_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: 300
               Slice: 60.0000 - 240.0000
         Image width: 0.6000
            Exp time: 75.0000
       Rotation axis: Phi
               Omega: -15.0000
               Kappa: -30.0000
                 Phi: 0.0000
                 XTD: 48.2900
              2theta: -28.0000
scan:
    Number of images: 300
               Slice: -120.0000 - 60.0000
         Image width: 0.6000
            Exp time: 75.0000
       Rotation axis: Phi
               Omega: -30.0000
               Kappa: -60.0000
                 Phi: 0.0000
                 XTD: 48.2900
              2theta: -28.0000
scan:
    Number of images: 250
               Slice: 210.0000 - 360.0000
         Image width: 0.6000
            Exp time: 75.0000
       Rotation axis: Phi
               Omega: -30.0000
               Kappa: -40.0000
                 Phi: 0.0000
                 XTD: 48.2900
              2theta: -28.0000
;
_diffrn_measurement_device
;
Mercury70 (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC7: Eulerian 3-circle
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_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  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12063
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        33.5
_diffrn_reflns_theta_max         33.9
_diffrn_source_current           38.0
_diffrn_source_power             1.9
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    33.463
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R. H. (1995) Acta Cryst. A51, 33-38'
_exptl_crystal_colour            Grey
_exptl_crystal_density_diffrn    5.9293
_exptl_crystal_description       Block
_exptl_crystal_F_000             6560
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4416
_refine_ls_R_factor_gt           0.0386
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     0.0593Log(F~o~)^4^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0410
_reflns_number_gt                4416
_reflns_number_total             4416
_reflns_threshold_expression     'F~o~ > 5.9\s(F~o~)'
_cod_data_source_file            ic5021065_si_003.cif
_cod_data_source_block           BaGe55com
_cod_original_cell_volume        4247.9(4)
_cod_database_code               4341766