Synthesis, crystal structure and physical properties of the clathrate-I phase Ba(8)Rh(x)Si(46-x-y□y).
Jung, Walter; Kessens, Heike; Ormeci, Alim; Schnelle, Walter; Burkhardt, Ulrich; Borrmann, Horst; Nguyen, Hong Duong; Baitinger, Michael; Grin, Yuri; Dalton transactions (Cambridge, England : 2003) 41 (2012) 13960–13968; doi:10.1039/c2dt31432k

data_7030194
_publ_section_title
;
 Synthesis, crystal structure and physical properties of the clathrate-I
 phase Ba(8)Rh(x)Si(46-x-y\\square y).
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13960
_journal_page_last               13968
_journal_paper_doi               10.1039/c2dt31432k
_journal_volume                  41
_journal_year                    2012
_chemical_compound_source        'Synthesized from the elements at 1000 C'
_chemical_formula_sum            'Ba8 Rh2.74 Si42.61'
_chemical_formula_weight         2577.3
_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                   10.347(1)
_cell_length_b                   10.347(1)
_cell_length_c                   10.347(1)
_cell_measurement_radiation      CuK\a1
_cell_measurement_reflns_used    54
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      1.5
_cell_measurement_wavelength     1.540598
_cell_volume                     1107.75(19)
_computing_cell_refinement       WinCSD
_computing_data_reduction        WinCSD
_computing_publication_material  WinCSD
_computing_structure_refinement  WinCSD
_computing_structure_solution    WinCSD
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_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     0.560871
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15348
_diffrn_reflns_theta_max         34.4
_diffrn_reflns_theta_min         3
_diffrn_source                   'micro-focus rotating anode'
_exptl_absorpt_coefficient_mu    4.78
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8309
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            metallic-grey
_exptl_crystal_density_diffrn    3.863
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1167.8
_exptl_crystal_size_max          0.063
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.420
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     20
_refine_ls_number_reflns         740
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0286
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/[\s(F~o~)^2^+0^.^F~o~^2^)]0.8^.^F~o~)]
_refine_ls_weighting_scheme      sigma
_reflns_number_total             9991
_reflns_threshold_expression     'F~o~ > 4\s(F~o~)'
_cod_data_source_file            c2dt31432k.txt
_cod_data_source_block           Ba8Rh3Si43
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1107.8(3)
_cod_original_sg_symbol_H-M      'p m -3 n'
_cod_database_code               7030194