Diammonium sodium hexafluoroaluminate, (NH~4~)~2~NaAlF~6~
Luo, Shu-Ming; Wang, Cheng-Xin; Liu, Xiao-Xuan; Wei, Zan-Bin; Mi, Jin-Xiao; Acta Crystallographica Section E 62 (2006) i179–i181; doi:10.1107/S1600536806029369

data_2210090
_publ_section_title
;
 Diammonium sodium hexafluoroaluminate, (NH~4~)~2~NaAlF~6~
;
_journal_coeditor_code           BI2037
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i179
_journal_page_last               i181
_journal_paper_doi               10.1107/S1600536806029369
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(N H4)2 Na Al F6'
_chemical_formula_structural     '(N H4)2 Na Al F6'
_chemical_formula_sum            'Al F6 H8 N2 Na'
_chemical_formula_weight         200.05
_chemical_name_systematic
;
Diammonium sodium aluminium fluoride
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3450(3)
_cell_length_b                   8.3450(3)
_cell_length_c                   8.3450(3)
_cell_measurement_reflns_used    1631
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      4.23
_cell_volume                     581.14(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2004)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0091
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1631
_diffrn_reflns_theta_full        27.81
_diffrn_reflns_theta_max         27.81
_diffrn_reflns_theta_min         4.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.364
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_reflns         56
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.364
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0202
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0254P)^2^+0.8143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0522
_reflns_number_gt                56
_reflns_number_total             56
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2037.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-09-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'Al2 F12 H16 N4 Na2'
_cod_original_formula_weight         400.11
_cod_original_formula_units_Z            2
_cod_database_code               2210090
_cod_database_fobs_code          2210090