Crystal structure of sodium barium silicide (2:6:46), Na~2~Ba~6~Si~46~
Baitinger, M.; von Schnering, H. G.; Chang, J.-H.; Peters, K.; Grin, Yu.; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 87–88; doi:

data_8102964
_publ_section_title
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Crystal structure of sodium barium silicide (2:6:46), Na~2~Ba~6~Si~46~
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_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              87
_journal_page_last               88
_journal_volume                  222
_journal_year                    2007
_chemical_formula_sum            'Ba6 Na2 Si46'
_chemical_formula_weight         2162.16
_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'
_audit_creation_method           'CSD2CIF created by WinCSD program.'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.275(1)
_cell_length_b                   10.275(1)
_cell_length_c                   10.275(1)
_cell_volume                     1084.79(18)
_computing_cell_refinement       'WinCSD [10]'
_computing_data_reduction        'WinCSD [10]'
_computing_molecular_graphics    'Atoms 6.1 [11]'
_computing_publication_material  'WinCSD [10]'
_computing_structure_refinement  'WinCSD [10]'
_computing_structure_solution    'WinCSD [10]'
_diffrn_detector                 'Scintillation Counter'
_diffrn_measurement_device       'Stoe STADI4'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710730
_diffrn_reflns_av_R_equivalents  0.1079
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1792
_diffrn_reflns_theta_max         27.5
_exptl_absorpt_coefficient_mu    6.78
_exptl_crystal_colour            gray-metallic
_exptl_crystal_density_diffrn    3.3094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1002
_exptl_crystal_size_rad          0.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.39
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     15
_refine_ls_number_reflns         0
_refine_ls_R_factor_obs          0.0360
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s(F~o~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0281
_reflns_number_observed          210
_reflns_number_total             1792
_reflns_observed_criterion       'F~o~ > 4sigma(F~o~)'
_cod_data_source_file            409912.cff
_cod_data_source_block           Na2Ba6Si46
_cod_depositor_comments
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The following automatic conversions were performed:
'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s(F~o~)^2^]' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/[\s(F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1084.8(3)
_cod_original_formula_sum        'Na2 Ba6 Si46'
_cod_database_code               8102964
_reflns_number_unique            248