(H~3~O)~2~NaAl~3~F~12~, isostructural with <i>A</i>~2~NaAl~3~F~12~ (<i>A</i> = K^+^, Rb^+^, Cs^+^) fluorides having HTB-type sheets
Jouffret, Laurent; Lhoste, Jerome; Hemon-Ribaud, Annie; Leblanc, Marc; Maisonneuve, Vincent; Acta Crystallographica Section C 70 (2014) 512–516; doi:10.1107/S205322961400919X

data_2019528
_publ_section_title
;
 (H~3~O)~2~NaAl~3~F~12~, isostructural with <i>A</i>~2~NaAl~3~F~12~
 (<i>A</i> = K^+^, Rb^+^, Cs^+^) fluorides having HTB-type sheets
;
_journal_coeditor_code           EG3155
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              512
_journal_page_last               516
_journal_paper_doi               10.1107/S205322961400919X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '(H3 O)2 Na Al3 F12'
_chemical_formula_sum            'Al3 F12 H6 Na O2'
_chemical_formula_weight         369.98
_chemical_name_common
;
Dihydronium sodium trialuminum(III) dodecafluoride
;
_chemical_name_systematic
;
Dihydronium sodium tris(tetrafluoroaluminate)
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_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                 91.3930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0869(2)
_cell_length_b                   6.9749(2)
_cell_length_c                   9.8196(3)
_cell_measurement_temperature    120
_cell_volume                     485.24(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2013)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) in WinGX (Farrugia, 2012)'
_computing_structure_solution
'SHELXS86 (Sheldrick, 2008) in WinGX (Farrugia, 2012)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0116
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15274
_diffrn_reflns_theta_full        30.56
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.9146
_exptl_absorpt_correction_T_min  0.7431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SHELX76; Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.389
_refine_diff_density_min         -1.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1596
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0281
_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^)+(0.0465P)^2^+0.5543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                1570
_reflns_number_total             1596
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            eg3155sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2019528
_cod_database_fobs_code          2019528