Tailoring UV waveplate materials <i>via</i> rational assembly of functional motifs in scandium fluoride phosphate.
Zhao, Huijian; Li, Conggang; Ye, Ning; Hu, Zhanggui; Chemical communications (Cambridge, England) 61 (2025) 17145–17148; doi:10.1039/d5cc04573h

data_7135131
_publ_section_title
;
 Tailoring UV waveplate materials <i>via</i> rational assembly of
 functional motifs in scandium fluoride phosphate.
;
_journal_issue                   88
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              17145
_journal_page_last               17148
_journal_paper_doi               10.1039/d5cc04573h
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'F K1.999 Na0.501 O4 P Sc0.5'
_chemical_formula_sum            'F K1.999 Na0.501 O4 P Sc0.5'
_chemical_formula_weight         226.098
_chemical_name_systematic        K4NaScP2O8F2
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_symmetry_Int_Tables_number      164
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-09-18
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-09-18 deposited with the CCDC.	2025-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   11.2963(5)
_cell_length_b                   11.2963(5)
_cell_length_c                   7.1996(4)
_cell_measurement_reflns_used    1191
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      3.51
_cell_volume                     795.63(7)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'APEX-3 v2015.5-2 (Bruker, 2015)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4045
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9986
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.08
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.660
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.2040 before and 0.0664 after correction.
The Ratio of minimum to maximum transmission is 0.6518.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            clear
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    2.831
_exptl_crystal_description       block
_exptl_crystal_F_000             664.380
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.071
_refine_diff_density_max         0.6836
_refine_diff_density_min         -0.7731
_refine_diff_density_rms         0.1496
_refine_ls_d_res_high            0.7697
_refine_ls_d_res_low             9.7829
_refine_ls_extinction_coef       0.0085(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0455
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    2
_refine_ls_number_parameters     61
_refine_ls_number_reflns         708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0455
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          -0.0003
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0189P)^2^+0.9617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0709
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              -9
_reflns_number_gt                580
_reflns_number_total             708
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5cc04573h2.cif
_cod_data_source_block           K4NaScP2O8F2
_cod_database_code               7135131
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(K7) = Uanis(Na1)
2. Others
 Sof(Na1)=0.16667*(1-FVAR(2))
 Sof(K7)=0.16667*FVAR(2)
;
_olex2_submission_special_instructions 'No special instructions were received'