Novel High-Temperature Modification of Belomarinaite KNaSO4: Crystal Structure and Thermal Order–Disorder Phase Transitions
Shablinskii, Andrey; Bubnova, Rimma; Shorets, Olga; Krzhizhanovskaya, Maria; Volkov, Sergey; Filatov, Stanislav; Crystals 14 (2023) 27–; doi:10.3390/cryst14010027

data_1570708
_publ_section_title
;
 Novel High-Temperature Modification of Belomarinaite KNaSO4: Crystal
 Structure and Thermal Order--Disorder Phase Transitions
;
_journal_issue                   1
_journal_name_full               Crystals
_journal_page_first              27
_journal_paper_doi               10.3390/cryst14010027
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'K Na O4 S'
_chemical_formula_weight         158.1
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.669(5)
_cell_length_b                   5.669(5)
_cell_length_c                   7.750(3)
_cell_measurement_reflns_used    224
_cell_measurement_temperature    773.0(6)
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      4.12
_cell_volume                     215.7(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_diffrn_ambient_temperature      773
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            738
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         4.15
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.695
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.4352
_exptl_crystal_description       Table
_exptl_crystal_F_000             156
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_ls_extinction_coef       14000(4000)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.74
_refine_ls_goodness_of_fit_ref   1.74
_refine_ls_number_constraints    8
_refine_ls_number_parameters     14
_refine_ls_number_reflns         116
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.0483
_refine_ls_shift/su_mean         0.0199
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0665
_reflns_number_gt                47
_reflns_number_total             116
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            KNaSO4-773K-241123.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/MDPI/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        215.68(8)
_cod_original_formula_sum        'K1 Na1 O4 S1'
_cod_database_code               1570708