Distribution of Al atoms in the clathrate-I phase Ba8AlxSi46-x at x = 6.9.
Bobnar, Matej; Böhme, Bodo; Wedel, Michael; Burkhardt, Ulrich; Ormeci, Alim; Prots, Yurii; Drathen, Christina; Liang, Ying; Nguyen, Hong Duong; Baitinger, Michael; Grin, Yuri; Dalton transactions (Cambridge, England : 2003) 44 (2015) 12680–12687; doi:10.1039/c5dt01198a

data_7035473
_publ_section_title
;
 Distribution of Al atoms in the clathrate-I phase Ba8AlxSi46-x at x =
 6.9.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12680
_journal_page_last               12687
_journal_paper_doi               10.1039/c5dt01198a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_analytical     'Ba8.05(1) Al6.88(2) Si39.07(2)'
_chemical_formula_sum            'Al6.9 Ba8 Si39.1'
_chemical_formula_weight         2382.9
_space_group_IT_number           223
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.4645(2)
_cell_length_b                   10.4645(2)
_cell_length_c                   10.4645(2)
_cell_measurement_reflns_used    51
_cell_measurement_temperature    295.0
_cell_measurement_theta_max      50
_cell_measurement_theta_min      2.5
_cell_volume                     1145.92(4)
_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
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
scan:
    Number of images: 600
               Slice: -180.0000 - 180.0000
         Image width: 0.6000
            Exp time: 35.0000
       Rotation axis: Phi
               Omega: -25.0000
               Kappa: -30.0000
                 Phi: 0.0000
                 XTD: 48.2600
              2theta: -28.0000

;
_diffrn_measurement_device
;
AFC7: Eulerian 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \f-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.049730
_diffrn_orient_matrix_UB_12      -0.051437
_diffrn_orient_matrix_UB_13      -0.063376
_diffrn_orient_matrix_UB_21      -0.053776
_diffrn_orient_matrix_UB_22      0.076476
_diffrn_orient_matrix_UB_23      -0.019872
_diffrn_orient_matrix_UB_31      0.061403
_diffrn_orient_matrix_UB_32      0.025318
_diffrn_orient_matrix_UB_33      -0.068731
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0129
_diffrn_reflns_av_unetI/netI     0.017
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10322
_diffrn_reflns_theta_full        33.6
_diffrn_reflns_theta_max         33.6
_diffrn_reflns_theta_min         1.9
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           34.0
_diffrn_source_power             1.7
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    8.09
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    3.45
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             1085.1
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.05
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     15
_refine_ls_number_reflns         424
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0379
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     unit
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_all         0.0692
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                7422
_reflns_number_total             9272
_reflns_threshold_expression     'F~o~ > 4\s(F~o~)'
_cod_data_source_file            c5dt01198a2.cif
_cod_data_source_block           Ba8Al6.9Si39.1
_cod_depositor_comments          'Adding full bibliography for 7035473.cif.'
_cod_original_cell_volume        1145.92(7)
_cod_original_formula_sum        'Ba8 Al6.9 Si39.1'
_cod_database_code               7035473