Ba~15~Al~13.4~Ga~14.5~, a disordered structure derived from Sr~5~Al~9~
Fornasini, M. L.; Pani, M.; Acta Crystallographica Section C 48 (1992) 2067–2069; doi:10.1107/S0108270192007534

data_2000488
_publ_contact_author
;
 Prof. Maria L. Fornasini
 Istituto di Chimica Fisica
 University of Genoa
 Corso Europa 26
 16132 Genova
 Italy
;
_publ_section_title
;
 Ba~15~Al~13.4~Ga~14.5~, a disordered structure derived from Sr~5~Al~9~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2067
_journal_page_last               2069
_journal_paper_doi               10.1107/S0108270192007534
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'Ba15 Al13.4 Ga14.5'
_chemical_formula_sum            'Al13.4 Ba15 Ga14.5'
_chemical_formula_weight         3432.4
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_atom_type_scat_source
;
International Tables for X-ray Crystallography (1974, Vol. IV. Tables 2.2B
and 2.3.1)
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            1
_cell_length_a                   6.0770(10)
_cell_length_b                   6.0770(10)
_cell_length_c                   36.659(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      28
_cell_measurement_theta_min      25
_cell_volume                     1172.4(3)
_computing_cell_refinement       'Enraf-Nonius CAD-4 software'
_computing_data_collection       'Enraf-Nonius CAD-4 software'
_computing_structure_refinement  'Shelx76 (Sheldrick, 1976)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .040
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            2491
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    21.6
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  .47
_exptl_absorpt_correction_type   'empirical and sphere'
_exptl_crystal_colour            'Crystal colour?'
_exptl_crystal_density_diffrn    4.86
_exptl_crystal_description       Prism
_exptl_crystal_size_max          .14
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .07
_refine_diff_density_max         3.4
_refine_diff_density_min         -4.0
_refine_ls_goodness_of_fit_obs   5.8
_refine_ls_number_parameters     25
_refine_ls_number_reflns         449
_refine_ls_R_factor_obs          .053
_refine_ls_shift/esd_max         .003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.00063F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .081
_reflns_number_observed          449
_reflns_number_total             490
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            na1010.cif
_cod_data_source_block           na1010
_cod_depositor_comments
;
Added _atom_site_type_symbol to
the atoms loop to complete the structure as from the reference

Luca Lutterotti  3/5/2013

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.00063F^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^2^(F)+0.00063F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas
;
_cod_original_sg_symbol_Hall     '-R 3 2 "'
_cod_original_sg_symbol_H-M      R-3m
_cod_original_formula_sum        'Ba15 Al13.4 Ga14.5'
_cod_database_code               2000488