LiBaAlF~6~ and the crystal chemistry of Li<i>A</i>^II^<i>B</i>^III^F~6~ phases
Merkulov, Alexander A.; Isaenko, Ludmila I.; Lobanov, Sergey I.; Naumov, Dmitry Yu.; Kuratieva, Natalia V.; Acta Crystallographica Section C 64 (2008) i66–i68; doi:10.1107/S0108270108017538

data_2016695
_publ_section_title
;
 LiBaAlF~6~ and the crystal chemistry of
 Li<i>A</i>^II^<i>B</i>^III^F~6~ phases
;
_journal_coeditor_code           SQ3143
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i66
_journal_page_last               i68
_journal_paper_doi               10.1107/S0108270108017538
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Li Ba Al F6'
_chemical_formula_sum            'Al Ba F6 Li'
_chemical_formula_weight         285.26
_chemical_name_systematic
;
Lithium barium hexafluoridoaluminate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.34(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.3372(10)
_cell_length_b                   10.150(2)
_cell_length_c                   8.535(2)
_cell_measurement_reflns_used    4185
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.58
_cell_measurement_theta_min      2.39
_cell_volume                     462.35(17)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'BS (Ozawa & Kang, 2004)'
_computing_publication_material  'SHELXTL (Version 6.12; Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Version 6.12; Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Version 6.12; Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker Nonius X8-APEX CCD area-detector'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4624
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.58
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.816
_exptl_absorpt_correction_T_max  0.2104
_exptl_absorpt_correction_T_min  0.1591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.098
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.479
_refine_diff_density_min         -0.899
_refine_ls_extinction_coef       0.0271(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0146
_refine_ls_R_factor_gt           0.0141
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0163P)^2^+0.1651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0350
_refine_ls_wR_factor_ref         0.0352
_reflns_number_gt                1607
_reflns_number_total             1638
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3143.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016695
_cod_database_fobs_code          2016695