Crystal structure and transport properties of Ba8Ge43square3.
Aydemir, U.; Candolfi, C.; Borrmann, H.; Baitinger, M.; Ormeci, A.; Carrillo-Cabrera, W; Chubilleau, C.; Lenoir, B.; Dauscher, A.; Oeschler, N.; Steglich, F.; Grin, Yu; Dalton transactions (Cambridge, England : 2003) 39 (2010) 1078–1088; doi:10.1039/b919726e

data_7024660
_publ_section_title
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 Crystal structure and transport properties of Ba8Ge43square3.
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_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1078
_journal_page_last               1088
_journal_paper_doi               10.1039/b919726e
_journal_volume                  39
_journal_year                    2010
_chemical_compound_source        'Synthesized from the elements at 790 C'
_chemical_formula_analytical     'Ba8.0(1) Ge43.0(1)'
_chemical_formula_sum            'Ba8 Ge43'
_chemical_formula_weight         4220.85
_chemical_melting_point          810
_chemical_name_common            Ba8Ge43
_space_group_IT_number           230
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      230
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.3069(3)
_cell_length_b                   21.3069(3)
_cell_length_c                   21.3069(3)
_cell_measurement_radiation      CuK\a1
_cell_measurement_reflns_used    112
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      1.5
_cell_measurement_wavelength     1.540598
_cell_volume                     9673.0(2)
_computing_cell_refinement       WinCSD
_computing_data_collection       'CrystalClear (Rigaku Inc. 2005)'
_computing_data_reduction        'CrystalClear (Rigaku Inc. 2005)'
_computing_publication_material
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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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0032
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            50827
_diffrn_reflns_theta_full        34.20
_diffrn_reflns_theta_max         34.2
_diffrn_reflns_theta_min         2.8
_diffrn_source                   'micro-focus rotating anode'
_exptl_absorpt_coefficient_mu    17.144
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2778
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            metallic-grey
_exptl_crystal_density_diffrn    5.7946
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             14592
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_ls_extinction_coef       0.000161(3)
_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     50
_refine_ls_number_reflns         3407
_refine_ls_R_factor_gt           0.0669
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_gt          0.0669
_reflns_number_gt                2505
_reflns_number_total             3407
_reflns_threshold_expression     'F~o~ > 4\s(F~o~)'
_cod_data_source_file            b919726e.txt
_cod_data_source_block           1
_cod_depositor_comments
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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 
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_cod_original_cell_volume        9673.0(4)
_cod_database_code               7024660