Order‒disorder phase transition in the antiperovskite-type structure of synthetic kogarkoite, Na3SO4F
Avdontceva, Margarita S.; Zolotarev, Andrey A.; Krivovichev, Sergey V.; Journal of Solid State Chemistry 231 (2015) 42–46; doi:10.1016/j.jssc.2015.07.033

data_1561710
_publ_section_title
;
 Order--disorder phase transition in the antiperovskite-type structure of
 synthetic kogarkoite, Na3SO4F
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              42
_journal_page_last               46
_journal_paper_doi               10.1016/j.jssc.2015.07.033
_journal_volume                  231
_journal_year                    2015
_chemical_formula_sum            'F1.5 Na4.5 O6 S1.5'
_chemical_formula_weight         276.05
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   6.9814(10)
_cell_length_b                   6.9814(10)
_cell_length_c                   24.691(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1042.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2173
_diffrn_reflns_theta_full        29.83
_diffrn_reflns_theta_max         29.83
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    0.917
_exptl_crystal_density_diffrn    2.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             810
_refine_diff_density_max         1.396
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.0006(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.212
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0572
_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^)+(0.0315P)^2^+11.4613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1692
_refine_ls_wR_factor_ref         0.1745
_reflns_number_gt                352
_reflns_number_total             410
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-231-42.cif
_cod_data_source_block           r_3m_435
_cod_original_cell_volume        1042.2(3)
_cod_original_sg_symbol_H-M      R-3m
_cod_original_formula_sum        'F1.50 Na4.50 O6 S1.50'
_cod_database_code               1561710