Phase Stability in the Systems AeAl2-xMgx (Ae = Ca, Sr, Ba): Electron Concentration and Size Controlled Variations on the Laves Phase Structural Theme
Shahrad Amerioun; Tadahiro Yokosawa; Sven Lidin; Ulrich Häussermann; Inorganic Chemistry 43 (2004) 4751–4760; doi:10.1021/ic0400235

data_4311320
_publ_section_title
;
 Phase Stability in the Systems AeAl2-xMgx (Ae = Ca, Sr, Ba): Electron
 Concentration and Size Controlled Variations on the Laves Phase
 Structural Theme
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4751
_journal_page_last               4760
_journal_paper_doi               10.1021/ic0400235
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'Al2 Ba4 Mg6'
_chemical_formula_weight         749.10
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   6.2889(16)
_cell_length_b                   6.2889(16)
_cell_length_c                   20.605(8)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      41.654
_cell_measurement_theta_min      8.427
_cell_volume                     705.8(4)
_computing_cell_refinement       'PIRUM (Werner & Ericsson, 1993)'
_computing_data_collection       'EXPOSE in IPDS (Stoe &Cie, 1997)'
_computing_data_reduction        'X-RED  (Stoe & Cie, 1997)'
_computing_molecular_graphics
'Atoms (Dowty, 1997) Diamond (Brandenburg, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 'area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS (version 2.87)'
_diffrn_measurement_method       'fi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4981
_diffrn_reflns_theta_full        26.10
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         1.98
_diffrn_standards_interval_count 6.0
_exptl_absorpt_coefficient_mu    11.385
_exptl_absorpt_correction_T_max  0.2489
_exptl_absorpt_correction_T_min  0.1832
_exptl_absorpt_correction_type   'numerical (X-shape, (Stoe & Cie, 1997))'
_exptl_crystal_colour            Silver
_exptl_crystal_density_diffrn    3.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'needle-like shape'
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.588
_refine_diff_density_min         -1.664
_refine_diff_density_rms         0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0691P)^2^+18.5600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1492
_reflns_number_gt                241
_reflns_number_total             314
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0400235_3.cif
_cod_data_source_block           BaAl1.15Mg0.85
_cod_depositor_comments
;

2022-02-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel

The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        705.7(4)
_cod_original_formula_sum        BaAl1.15Mg0.85
_cod_original_formula_units_Z    8
_cod_original_formula_weight     189.04
_cod_database_code               4311320