Hydrated and fluorinated potassium scandium phosphates: topology symmetry analysis and structure prediction
Topnikova, Anastasia P.; Belokoneva, Elena L.; Dimitrova, Olga V.; Volkov, Anatoly S.; Stefanovich, Sergey Yu.; Maltsev, Viktor V.; Zorina, Leokadiya V.; New Journal of Chemistry 48 (2024) 20375–20383; doi:10.1039/D4NJ04229H

data_7063564
_publ_section_title
;
 Hydrated and fluorinated potassium scandium phosphates: topology symmetry
 analysis and structure prediction
;
_journal_issue                   48
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20375
_journal_page_last               20383
_journal_paper_doi               10.1039/D4NJ04229H
_journal_volume                  48
_journal_year                    2024
_chemical_compound_source        no
_chemical_formula_moiety         K3Sc3(P3O10F2)F5
_chemical_formula_sum            'F7 K3 O10 P3 Sc3'
_chemical_formula_weight         638.09
_chemical_melting_point          ?
_chemical_name_common            phosphate
_chemical_name_systematic        'potassium scandium fluorinated phosphate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-07-25 deposited with the CCDC.	2024-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6067(9)
_cell_length_b                   8.8198(5)
_cell_length_c                   11.2063(6)
_cell_measurement_reflns_used    3874
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.8910
_cell_measurement_theta_min      2.7820
_cell_volume                     1542.52(15)
_computing_molecular_graphics    ATOMS
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6613
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.277
_diffrn_reflns_theta_min         2.653
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.527
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75786
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.748
_exptl_crystal_description       plate
_exptl_crystal_F_000             1232
_exptl_crystal_preparation       'optical non-linearity'
_exptl_crystal_recrystallization_method hydrothermal
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.442
_refine_diff_density_min         -1.534
_refine_diff_density_rms         0.298
_refine_ls_abs_structure_details
;
 Flack x determined using 753 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1966
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0145P)^2^+62.3918P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1385
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                1811
_reflns_number_total             1966
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj04229h2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'none' was changed to '?'
-- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7063562--7063564.cif.
;
_cod_database_code               7063564
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              4964