Atomic ordering and thermoelectric properties of the n-type clathrate Ba8Ni3.5Ge42.1square0.4.
Nguyen, L. T. K.; Aydemir, U.; Baitinger, M.; Bauer, E.; Borrmann, H.; Burkhardt, U.; Custers, J.; Haghighirad, A.; Höfler, R; Luther, K. D.; Ritter, F.; Assmus, W.; Grin, Yu; Paschen, S.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 1071–1077; doi:10.1039/b919791p

data_7024661
_publ_section_title
;
 Atomic ordering and thermoelectric properties of the n-type clathrate
 Ba8Ni3.5Ge42.1square0.4.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1071
_journal_page_last               1077
_journal_paper_doi               10.1039/b919791p
_journal_volume                  39
_journal_year                    2010
_chemical_compound_source        'Synthesized with Bridgman technique'
_chemical_formula_analytical     'Ba8.00(3) Ni3.45(3)Ge42.3(2) '
_chemical_formula_sum            'Ba8 Ge42.1 Ni3.5'
_chemical_formula_weight         4360.92
_chemical_melting_point          1103
_space_group_IT_number           223
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      223
_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                   10.6798(2)
_cell_length_b                   10.6798(2)
_cell_length_c                   10.6798(2)
_cell_measurement_radiation      CuK\a1
_cell_measurement_reflns_used    75
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      1.5
_cell_measurement_wavelength     1.540598
_cell_volume                     1218.12(4)
_computing_cell_refinement       WinCSD
_computing_data_collection       'CrystalClear (Rigaku Inc. 2005)'
_computing_data_reduction        'CrystalClear (Rigaku Inc. 2005)'
_computing_publication_material
;
Akselrud, L.G., Zavalii, P.Y., Grin, Yu.N.,
Pecharsky, V.K., Baumgartner, B., W\"olfel, E.
(1993) Materials Science Forum, v.133-136, 335-340
;
_computing_structure_refinement  WinCSD
_computing_structure_solution    WinCSD
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'RIGAKU Spider'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19334
_diffrn_reflns_theta_full        44.60
_diffrn_reflns_theta_max         44.60
_diffrn_reflns_theta_min         3.01
_diffrn_source                   'micro-focus rotating anode'
_exptl_absorpt_coefficient_mu    17.415
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Algorithm by T. Higashi, Rigaku Corp. 2001, as implemented in CrystalClear'
_exptl_crystal_colour            metallic-grey
_exptl_crystal_density_diffrn    5.9319
_exptl_crystal_density_meas      5.93
_exptl_crystal_density_method    'helium pycnometry'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1893.2
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.015
_refine_diff_density_max         2.335
_refine_diff_density_min         -1.772
_refine_ls_extinction_coef       0.0036(1)
_refine_ls_extinction_method
;
Gaussian isotropic
P.J. Becker, P. Coppens, Acta Crystallogr. A 30 (1974) 129-153
;
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     31
_refine_ls_number_reflns         1784
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0392
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_all         0.0508
_refine_ls_wR_factor_gt          0.0392
_reflns_number_gt                1409
_reflns_number_total             1784
_reflns_threshold_expression     'F~o~ > 4\s(F~o~)'
_cod_data_source_file            b919791p.txt
_cod_data_source_block           Ba8Ni3.5Ge42.1rev.cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1218.12(7)
_cod_original_formula_sum        'Ba8 Ge42.1 Ni3.5 '
_cod_database_code               7024661