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_1561709
_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            'F Na3 O4 S'
_chemical_formula_weight         184.03
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 107.711(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   18.064(3)
_cell_length_b                   6.9578(12)
_cell_length_c                   11.446(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1370.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_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            14818
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.929
_exptl_crystal_density_diffrn    2.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.692
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0722P)^2^+7.4670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1813
_reflns_number_gt                2483
_reflns_number_total             3399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-231-42.cif
_cod_data_source_block           293
_cod_original_cell_volume        1370.5(4)
_cod_original_sg_symbol_H-M      P21/m
_cod_database_code               1561709