# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2373422'
loop_
_audit_author_name
_audit_author_address
'Elena L.Belokoneva'
;Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2024-07-25 deposited with the CCDC.	2024-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'potassium scandium phosphate hydrated'
_chemical_name_common            phosphate
_chemical_melting_point          none
_chemical_formula_moiety         KSc(HPO4)2
_chemical_formula_sum            'K O8 P2 Sc'
_chemical_formula_weight         274.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   5.4366(3)
_cell_length_b                   8.4565(4)
_cell_length_c                   14.4529(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.185(4)
_cell_angle_gamma                90
_cell_volume                     664.46(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4231
_cell_measurement_theta_min      2.9310
_cell_measurement_theta_max      27.7700

_exptl_crystal_description       'rectangular prismatic'
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.739
_exptl_crystal_F_000             536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    2.221
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86048
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_detector                 'CCD plate'
_diffrn_reflns_number            6175
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.791
_diffrn_reflns_theta_max         27.873
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1570
_reflns_number_gt                1476
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ATOMS
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0549P)²+19.7949P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1570
_refine_ls_number_parameters     99
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0653
_refine_ls_wR_factor_ref         0.1813
_refine_ls_wR_factor_gt          0.1797
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc Sc 0.7512(2) 0.82846(14) 0.62241(8) 0.0025(3) Uani 1 1 d . . . . .
K1 K 0.7329(4) 0.96629(19) 0.87948(12) 0.0164(4) Uani 1 1 d . . . . .
P1 P 0.2519(3) 0.7941(2) 0.48334(11) 0.0027(4) Uani 1 1 d . . . . .
P2 P 0.7512(3) 0.52002(19) 0.78176(11) 0.0024(4) Uani 1 1 d . . . . .
O1 O 0.2499(9) 0.9709(6) 0.4658(3) 0.0050(9) Uani 1 1 d . . . . .
O2 O 0.0243(9) 0.7368(6) 0.5345(3) 0.0061(9) Uiso 1 1 d . . . . .
O3 O 0.2515(10) 0.7052(6) 0.3866(3) 0.0092(10) Uani 1 1 d . . . . .
O4 O 0.5183(9) 0.4232(6) 0.7924(3) 0.0086(10) Uiso 1 1 d . . . . .
O5 O 0.4838(9) 0.7362(6) 0.5315(3) 0.0073(10) Uani 1 1 d . . . . .
O6 O 0.7459(9) 0.6186(6) 0.6947(3) 0.0060(9) Uani 1 1 d . . . . .
O7 O 0.9818(9) 0.4187(6) 0.7871(4) 0.0084(10) Uani 1 1 d . . . . .
O8 O 0.7651(11) 0.6427(6) 0.8644(4) 0.0116(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc O6 2.059(5) . ?
Sc O4 2.078(5) 2_656 ?
Sc O7 2.095(5) 2_756 ?
Sc O2 2.105(5) 1_655 ?
Sc O5 2.106(5) . ?
Sc O1 2.122(5) 3_676 ?
Sc K1 3.895(2) . ?
Sc K1 4.038(2) 2_646 ?
Sc K1 4.153(2) 2_746 ?
Sc K1 4.307(2) 4_575 ?
K1 O8 2.751(5) . ?
K1 O4 2.854(5) 2_656 ?
K1 O5 2.874(5) 2_656 ?
K1 O7 2.896(5) 2_756 ?
K1 O2 2.917(5) 2_656 ?
K1 O3 2.994(6) 4_576 ?
K1 O6 3.093(5) 2_656 ?
K1 O5 3.101(5) 4_576 ?
K1 O3 3.172(5) 4_676 ?
K1 O2 3.233(5) 4_676 ?
K1 O6 3.295(5) 2_756 ?
K1 P1 3.409(2) 2_656 ?
P1 O1 1.517(5) . ?
P1 O5 1.519(5) . ?
P1 O2 1.522(5) . ?
P1 O3 1.587(5) . ?
P2 O6 1.510(5) . ?
P2 O4 1.516(5) . ?
P2 O7 1.520(5) . ?
P2 O8 1.583(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Sc O4 91.2(2) . 2_656 ?
O6 Sc O7 90.5(2) . 2_756 ?
O4 Sc O7 88.7(2) 2_656 2_756 ?
O6 Sc O2 90.0(2) . 1_655 ?
O4 Sc O2 178.8(2) 2_656 1_655 ?
O7 Sc O2 91.3(2) 2_756 1_655 ?
O6 Sc O5 89.2(2) . . ?
O4 Sc O5 91.5(2) 2_656 . ?
O7 Sc O5 179.6(2) 2_756 . ?
O2 Sc O5 88.5(2) 1_655 . ?
O6 Sc O1 173.5(2) . 3_676 ?
O4 Sc O1 92.7(2) 2_656 3_676 ?
O7 Sc O1 94.8(2) 2_756 3_676 ?
O2 Sc O1 86.15(19) 1_655 3_676 ?
O5 Sc O1 85.47(19) . 3_676 ?
O6 Sc K1 76.91(14) . . ?
O4 Sc K1 45.51(15) 2_656 . ?
O7 Sc K1 46.79(14) 2_756 . ?
O2 Sc K1 134.92(14) 1_655 . ?
O5 Sc K1 133.32(15) . . ?
O1 Sc K1 109.48(14) 3_676 . ?
O6 Sc K1 48.67(14) . 2_646 ?
O4 Sc K1 80.53(15) 2_656 2_646 ?
O7 Sc K1 136.96(15) 2_756 2_646 ?
O2 Sc K1 100.22(14) 1_655 2_646 ?
O5 Sc K1 42.80(14) . 2_646 ?
O1 Sc K1 126.99(14) 3_676 2_646 ?
K1 Sc K1 102.40(4) . 2_646 ?
O6 Sc K1 51.58(15) . 2_746 ?
O4 Sc K1 139.98(15) 2_656 2_746 ?
O7 Sc K1 78.82(15) 2_756 2_746 ?
O2 Sc K1 41.13(14) 1_655 2_746 ?
O5 Sc K1 100.80(15) . 2_746 ?
O1 Sc K1 125.91(14) 3_676 2_746 ?
K1 Sc K1 104.26(4) . 2_746 ?
K1 Sc K1 83.15(4) 2_646 2_746 ?
O6 Sc K1 85.10(14) . 4_575 ?
O4 Sc K1 133.77(15) 2_656 4_575 ?
O7 Sc K1 137.23(15) 2_756 4_575 ?
O2 Sc K1 46.31(14) 1_655 4_575 ?
O5 Sc K1 42.52(14) . 4_575 ?
O1 Sc K1 88.47(14) 3_676 4_575 ?
K1 Sc K1 161.83(4) . 4_575 ?
K1 Sc K1 62.75(5) 2_646 4_575 ?
K1 Sc K1 65.27(5) 2_746 4_575 ?
O8 K1 O4 80.47(16) . 2_656 ?
O8 K1 O5 148.40(17) . 2_656 ?
O4 K1 O5 107.17(16) 2_656 2_656 ?
O8 K1 O7 76.20(16) . 2_756 ?
O4 K1 O7 60.98(15) 2_656 2_756 ?
O5 K1 O7 134.73(16) 2_656 2_756 ?
O8 K1 O2 141.72(18) . 2_656 ?
O4 K1 O2 133.29(16) 2_656 2_656 ?
O5 K1 O2 51.11(14) 2_656 2_656 ?
O7 K1 O2 102.74(15) 2_756 2_656 ?
O8 K1 O3 64.97(16) . 4_576 ?
O4 K1 O3 63.40(15) 2_656 4_576 ?
O5 K1 O3 90.55(15) 2_656 4_576 ?
O7 K1 O3 115.59(15) 2_756 4_576 ?
O2 K1 O3 139.41(15) 2_656 4_576 ?
O8 K1 O6 116.14(17) . 2_656 ?
O4 K1 O6 49.59(14) 2_656 2_656 ?
O5 K1 O6 58.58(13) 2_656 2_656 ?
O7 K1 O6 102.84(15) 2_756 2_656 ?
O2 K1 O6 101.56(14) 2_656 2_656 ?
O3 K1 O6 58.59(14) 4_576 2_656 ?
O8 K1 O5 62.29(15) . 4_576 ?
O4 K1 O5 109.72(15) 2_656 4_576 ?
O5 K1 O5 86.60(15) 2_656 4_576 ?
O7 K1 O5 138.48(15) 2_756 4_576 ?
O2 K1 O5 109.20(14) 2_656 4_576 ?
O3 K1 O5 47.49(14) 4_576 4_576 ?
O6 K1 O5 96.12(14) 2_656 4_576 ?
O8 K1 O3 59.40(16) . 4_676 ?
O4 K1 O3 113.12(15) 2_656 4_676 ?
O5 K1 O3 135.56(16) 2_656 4_676 ?
O7 K1 O3 59.01(14) 2_756 4_676 ?
O2 K1 O3 86.77(15) 2_656 4_676 ?
O3 K1 O3 123.67(18) 4_576 4_676 ?
O6 K1 O3 161.56(14) 2_656 4_676 ?
O5 K1 O3 96.59(14) 4_576 4_676 ?
O8 K1 O2 59.70(15) . 4_676 ?
O4 K1 O2 140.11(15) 2_656 4_676 ?
O5 K1 O2 108.19(14) 2_656 4_676 ?
O7 K1 O2 103.86(15) 2_756 4_676 ?
O2 K1 O2 84.32(15) 2_656 4_676 ?
O3 K1 O2 98.36(14) 4_576 4_676 ?
O6 K1 O2 150.61(14) 2_656 4_676 ?
O5 K1 O2 55.24(13) 4_576 4_676 ?
O3 K1 O2 45.67(13) 4_676 4_676 ?
O8 K1 O6 107.94(16) . 2_756 ?
O4 K1 O6 100.16(14) 2_656 2_756 ?
O5 K1 O6 100.91(14) 2_656 2_756 ?
O7 K1 O6 47.19(13) 2_756 2_756 ?
O2 K1 O6 56.20(13) 2_656 2_756 ?
O3 K1 O6 162.41(14) 4_576 2_756 ?
O6 K1 O6 116.62(16) 2_656 2_756 ?
O5 K1 O6 145.54(14) 4_576 2_756 ?
O3 K1 O6 54.83(13) 4_676 2_756 ?
O2 K1 O6 90.75(13) 4_676 2_756 ?
O8 K1 P1 148.61(13) . 2_656 ?
O4 K1 P1 128.36(12) 2_656 2_656 ?
O5 K1 P1 26.26(10) 2_656 2_656 ?
O7 K1 P1 125.76(12) 2_756 2_656 ?
O2 K1 P1 26.41(10) 2_656 2_656 ?
O3 K1 P1 113.16(11) 4_576 2_656 ?
O6 K1 P1 83.21(10) 2_656 2_656 ?
O5 K1 P1 92.67(11) 4_576 2_656 ?
O3 K1 P1 109.45(11) 4_676 2_656 ?
O2 K1 P1 91.03(10) 4_676 2_656 ?
O6 K1 P1 81.49(10) 2_756 2_656 ?
O1 P1 O5 113.6(3) . . ?
O1 P1 O2 113.0(3) . . ?
O5 P1 O2 110.5(3) . . ?
O1 P1 O3 108.6(3) . . ?
O5 P1 O3 104.5(3) . . ?
O2 P1 O3 106.1(3) . . ?
O1 P1 K1 154.1(2) . 2_646 ?
O5 P1 K1 56.8(2) . 2_646 ?
O2 P1 K1 58.46(19) . 2_646 ?
O3 P1 K1 97.3(2) . 2_646 ?
O1 P1 K1 121.2(2) . 4_575 ?
O5 P1 K1 54.1(2) . 4_575 ?
O2 P1 K1 125.3(2) . 4_575 ?
O3 P1 K1 50.7(2) . 4_575 ?
K1 P1 K1 74.86(6) 2_646 4_575 ?
O6 P2 O4 111.7(3) . . ?
O6 P2 O7 111.5(3) . . ?
O4 P2 O7 112.3(3) . . ?
O6 P2 O8 105.5(3) . . ?
O4 P2 O8 108.4(3) . . ?
O7 P2 O8 107.1(3) . . ?
O6 P2 K1 60.6(2) . 2_646 ?
O4 P2 K1 51.5(2) . 2_646 ?
O7 P2 K1 124.9(2) . 2_646 ?
O8 P2 K1 127.9(2) . 2_646 ?
O6 P2 K1 63.5(2) . 2_746 ?
O4 P2 K1 129.5(2) . 2_746 ?
O7 P2 K1 48.1(2) . 2_746 ?
O8 P2 K1 121.6(2) . 2_746 ?
K1 P2 K1 97.69(6) 2_646 2_746 ?
P1 O1 Sc 152.7(3) . 3_676 ?
P1 O2 Sc 138.7(3) . 1_455 ?
P1 O2 K1 95.1(2) . 2_646 ?
Sc O2 K1 110.52(19) 1_455 2_646 ?
P1 O2 K1 103.3(2) . 4_475 ?
Sc O2 K1 105.60(18) 1_455 4_475 ?
K1 O2 K1 95.68(14) 2_646 4_475 ?
P1 O3 K1 105.1(3) . 4_575 ?
P1 O3 K1 104.1(2) . 4_475 ?
K1 O3 K1 123.67(18) 4_575 4_475 ?
P2 O4 Sc 149.2(3) . 2_646 ?
P2 O4 K1 103.9(2) . 2_646 ?
Sc O4 K1 103.2(2) 2_646 2_646 ?
P1 O5 Sc 137.4(3) . . ?
P1 O5 K1 96.9(2) . 2_646 ?
Sc O5 K1 107.34(19) . 2_646 ?
P1 O5 K1 102.5(2) . 4_575 ?
Sc O5 K1 110.1(2) . 4_575 ?
K1 O5 K1 93.40(15) 2_646 4_575 ?
P2 O6 Sc 154.0(3) . . ?
P2 O6 K1 94.2(2) . 2_646 ?
Sc O6 K1 101.32(18) . 2_646 ?
P2 O6 K1 92.3(2) . 2_746 ?
Sc O6 K1 99.10(18) . 2_746 ?
K1 O6 K1 116.62(16) 2_646 2_746 ?
P2 O7 Sc 143.8(3) . 2_746 ?
P2 O7 K1 108.9(2) . 2_746 ?
Sc O7 K1 101.40(19) 2_746 2_746 ?
P2 O8 K1 135.1(3) . . ?

_refine_diff_density_max         1.087
_refine_diff_density_min         -1.390
_refine_diff_density_rms         0.260


_exptl_crystal_recrystallization_method hydrothermal
_chemical_compound_source        no
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2373428'
loop_
_audit_author_name
_audit_author_address
'Elena L.Belokoneva'
;Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2024-07-25 deposited with the CCDC.	2024-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'potassium scandium phosphate hydrated'
_chemical_name_common            phosphate
_chemical_melting_point          none
_chemical_formula_moiety         KSc(HPO4)2
_chemical_formula_sum            'K0.50 O4 P Sc0.50'
_chemical_formula_weight         137.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n a m'
_space_group_name_Hall           '-P 2c 2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x-1/2, y-1/2, -z'
'x-1/2, -y-1/2, -z-1/2'

_cell_length_a                   14.5271(6)
_cell_length_b                   8.4948(3)
_cell_length_c                   5.4375(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     671.01(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3238
_cell_measurement_theta_min      2.9140
_cell_measurement_theta_max      27.8140

_exptl_crystal_description       'rectangular prismatic'
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.712
_exptl_crystal_F_000             536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    2.200
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93940
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_reflns_number            4577
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.778
_diffrn_reflns_theta_max         27.868
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             882
_reflns_number_gt                831
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ATOMS
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0584P)²+1.6389P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         882
_refine_ls_number_parameters     67
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0974
_refine_ls_wR_factor_gt          0.0947
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc Sc 0.37664(4) 0.16969(8) 0.250000 0.0056(2) Uani 1 2 d S T P . .
P1 P 0.51601(6) 0.20600(10) 0.750000 0.0058(2) Uani 1 2 d S T P . .
P2 P 0.21776(6) 0.47756(10) 0.250000 0.0063(2) Uani 1 2 d S T P . .
K K 0.12019(7) 0.03352(12) 0.250000 0.0257(3) Uani 1 2 d S T P . .
O1 O 0.61064(19) 0.3002(4) 0.750000 0.0168(6) Uani 1 2 d S T P . .
O2 O 0.46583(12) 0.2614(2) 0.9799(4) 0.0115(4) Uani 1 1 d . . . . .
O3 O 0.53642(18) 0.0312(3) 0.750000 0.0116(5) Uani 1 2 d S T P . .
O4 O 0.30403(18) 0.3776(3) 0.250000 0.0136(6) Uani 1 2 d S T P . .
O5 O 0.21052(13) 0.5762(2) 0.0179(4) 0.0165(4) Uani 1 1 d . . . . .
O6 O 0.13453(19) 0.3559(4) 0.250000 0.0172(6) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc O4 2.057(3) . ?
Sc O5 2.0869(19) 7_655 ?
Sc O5 2.0869(19) 4_545 ?
Sc O2 2.1077(19) 6_557 ?
Sc O2 2.1077(19) 1_554 ?
Sc O3 2.123(3) 5_656 ?
Sc K 3.9009(11) . ?
Sc K 4.1166(9) 7_666 ?
Sc K 4.1166(9) 7_665 ?
Sc K 4.3445(12) 3 ?
P1 O3 1.514(3) . ?
P1 O2 1.5218(19) . ?
P1 O2 1.5218(19) 6_557 ?
P1 O1 1.591(3) . ?
P1 K 3.4141(13) 7_666 ?
P1 K 3.8181(10) 3_556 ?
P1 K 3.8181(10) 3 ?
P2 O4 1.514(3) . ?
P2 O5 1.519(2) 6_556 ?
P2 O5 1.519(2) . ?
P2 O6 1.591(3) . ?
P2 K 3.6275(9) 7_666 ?
P2 K 3.6275(9) 7_665 ?
K O6 2.747(3) . ?
K O5 2.881(2) 4_545 ?
K O5 2.881(2) 7_655 ?
K O2 2.910(2) 7_656 ?
K O2 2.910(2) 4_544 ?
K O1 3.0669(15) 3_455 ?
K O1 3.0669(15) 3_454 ?
K O2 3.197(2) 3_454 ?
K O2 3.197(2) 8_567 ?
K O4 3.2185(16) 7_655 ?
K O4 3.2185(16) 7_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Sc O5 90.89(8) . 7_655 ?
O4 Sc O5 90.89(8) . 4_545 ?
O5 Sc O5 88.53(12) 7_655 4_545 ?
O4 Sc O2 89.88(8) . 6_557 ?
O5 Sc O2 179.22(8) 7_655 6_557 ?
O5 Sc O2 91.56(8) 4_545 6_557 ?
O4 Sc O2 89.88(8) . 1_554 ?
O5 Sc O2 91.56(8) 7_655 1_554 ?
O5 Sc O2 179.22(8) 4_545 1_554 ?
O2 Sc O2 88.34(11) 6_557 1_554 ?
O4 Sc O3 174.35(11) . 5_656 ?
O5 Sc O3 93.16(8) 7_655 5_656 ?
O5 Sc O3 93.16(8) 4_545 5_656 ?
O2 Sc O3 86.07(7) 6_557 5_656 ?
O2 Sc O3 86.07(7) 1_554 5_656 ?
O4 Sc K 76.39(8) . . ?
O5 Sc K 46.19(6) 7_655 . ?
O5 Sc K 46.19(6) 4_545 . ?
O2 Sc K 134.16(5) 6_557 . ?
O2 Sc K 134.16(5) 1_554 . ?
O3 Sc K 109.25(8) 5_656 . ?
O4 Sc K 50.30(4) . 7_666 ?
O5 Sc K 138.89(6) 7_655 7_666 ?
O5 Sc K 80.30(6) 4_545 7_666 ?
O2 Sc K 41.88(5) 6_557 7_666 ?
O2 Sc K 100.13(6) 1_554 7_666 ?
O3 Sc K 126.65(5) 5_656 7_666 ?
K Sc K 103.491(17) . 7_666 ?
O4 Sc K 50.30(4) . 7_665 ?
O5 Sc K 80.30(6) 7_655 7_665 ?
O5 Sc K 138.89(6) 4_545 7_665 ?
O2 Sc K 100.13(6) 6_557 7_665 ?
O2 Sc K 41.88(5) 1_554 7_665 ?
O3 Sc K 126.65(5) 5_656 7_665 ?
K Sc K 103.491(17) . 7_665 ?
K Sc K 82.67(2) 7_666 7_665 ?
O4 Sc K 85.38(8) . 3 ?
O5 Sc K 135.63(6) 7_655 3 ?
O5 Sc K 135.63(6) 4_545 3 ?
O2 Sc K 44.35(5) 6_557 3 ?
O2 Sc K 44.35(5) 1_554 3 ?
O3 Sc K 88.97(8) 5_656 3 ?
K Sc K 161.78(2) . 3 ?
K Sc K 63.590(19) 7_666 3 ?
K Sc K 63.590(19) 7_665 3 ?
O3 P1 O2 113.39(9) . . ?
O3 P1 O2 113.39(9) . 6_557 ?
O2 P1 O2 110.47(15) . 6_557 ?
O3 P1 O1 108.92(16) . . ?
O2 P1 O1 104.98(10) . . ?
O2 P1 O1 104.98(10) 6_557 . ?
O3 P1 K 155.87(11) . 7_666 ?
O2 P1 K 58.02(7) . 7_666 ?
O2 P1 K 58.02(7) 6_557 7_666 ?
O1 P1 K 95.21(12) . 7_666 ?
O3 P1 K 119.39(7) . 3_556 ?
O2 P1 K 54.95(7) . 3_556 ?
O2 P1 K 126.56(8) 6_557 3_556 ?
O1 P1 K 50.64(5) . 3_556 ?
K P1 K 75.96(2) 7_666 3_556 ?
O3 P1 K 119.39(7) . 3 ?
O2 P1 K 126.56(8) . 3 ?
O2 P1 K 54.95(7) 6_557 3 ?
O1 P1 K 50.64(5) . 3 ?
K P1 K 75.96(2) 7_666 3 ?
K P1 K 90.81(3) 3_556 3 ?
O4 P2 O5 111.53(10) . 6_556 ?
O4 P2 O5 111.53(10) . . ?
O5 P2 O5 112.42(17) 6_556 . ?
O4 P2 O6 105.34(16) . . ?
O5 P2 O6 107.81(10) 6_556 . ?
O5 P2 O6 107.81(10) . . ?
O4 P2 K 62.38(6) . 7_666 ?
O5 P2 K 49.44(8) 6_556 7_666 ?
O5 P2 K 126.55(9) . 7_666 ?
O6 P2 K 125.34(5) . 7_666 ?
O4 P2 K 62.38(6) . 7_665 ?
O5 P2 K 126.55(9) 6_556 7_665 ?
O5 P2 K 49.44(8) . 7_665 ?
O6 P2 K 125.34(5) . 7_665 ?
K P2 K 97.09(3) 7_666 7_665 ?
O6 K O5 79.03(7) . 4_545 ?
O6 K O5 79.03(7) . 7_655 ?
O5 K O5 60.73(8) 4_545 7_655 ?
O6 K O2 145.55(6) . 7_656 ?
O5 K O2 133.14(7) 4_545 7_656 ?
O5 K O2 104.44(6) 7_655 7_656 ?
O6 K O2 145.55(6) . 4_544 ?
O5 K O2 104.44(6) 4_545 4_544 ?
O5 K O2 133.14(7) 7_655 4_544 ?
O2 K O2 50.89(8) 7_656 4_544 ?
O6 K O1 62.89(5) . 3_455 ?
O5 K O1 62.13(7) 4_545 3_455 ?
O5 K O1 115.39(7) 7_655 3_455 ?
O2 K O1 136.66(7) 7_656 3_455 ?
O2 K O1 88.03(7) 4_544 3_455 ?
O6 K O1 62.89(5) . 3_454 ?
O5 K O1 115.39(7) 4_545 3_454 ?
O5 K O1 62.13(7) 7_655 3_454 ?
O2 K O1 88.03(7) 7_656 3_454 ?
O2 K O1 136.66(7) 4_544 3_454 ?
O1 K O1 124.87(11) 3_455 3_454 ?
O6 K O2 60.65(6) . 3_454 ?
O5 K O2 139.67(6) 4_545 3_454 ?
O5 K O2 107.33(6) 7_655 3_454 ?
O2 K O2 86.23(5) 7_656 3_454 ?
O2 K O2 109.21(4) 4_544 3_454 ?
O1 K O2 97.15(7) 3_455 3_454 ?
O1 K O2 46.37(6) 3_454 3_454 ?
O6 K O2 60.65(6) . 8_567 ?
O5 K O2 107.33(6) 4_545 8_567 ?
O5 K O2 139.67(6) 7_655 8_567 ?
O2 K O2 109.21(4) 7_656 8_567 ?
O2 K O2 86.23(5) 4_544 8_567 ?
O1 K O2 46.37(6) 3_455 8_567 ?
O1 K O2 97.15(7) 3_454 8_567 ?
O2 K O2 54.69(7) 3_454 8_567 ?
O6 K O4 112.61(5) . 7_655 ?
O5 K O4 100.77(7) 4_545 7_655 ?
O5 K O4 48.15(6) 7_655 7_655 ?
O2 K O4 57.11(6) 7_656 7_655 ?
O2 K O4 100.53(6) 4_544 7_655 ?
O1 K O4 162.53(8) 3_455 7_655 ?
O1 K O4 57.06(7) 3_454 7_655 ?
O2 K O4 94.37(5) 3_454 7_655 ?
O2 K O4 148.46(6) 8_567 7_655 ?
O6 K O4 112.61(5) . 7_656 ?
O5 K O4 48.15(6) 4_545 7_656 ?
O5 K O4 100.77(6) 7_655 7_656 ?
O2 K O4 100.53(6) 7_656 7_656 ?
O2 K O4 57.11(6) 4_544 7_656 ?
O1 K O4 57.06(7) 3_455 7_656 ?
O1 K O4 162.53(8) 3_454 7_656 ?
O2 K O4 148.46(6) 3_454 7_656 ?
O2 K O4 94.37(5) 8_567 7_656 ?
O4 K O4 115.28(9) 7_655 7_656 ?
O6 K P1 148.93(7) . 7_656 ?
O5 K P1 126.68(5) 4_545 7_656 ?
O5 K P1 126.68(5) 7_655 7_656 ?
O2 K P1 26.33(4) 7_656 7_656 ?
O2 K P1 26.33(4) 4_544 7_656 ?
O1 K P1 110.43(6) 3_455 7_656 ?
O1 K P1 110.43(6) 3_454 7_656 ?
O2 K P1 92.15(4) 3_454 7_656 ?
O2 K P1 92.15(4) 8_567 7_656 ?
O4 K P1 82.11(5) 7_655 7_656 ?
O4 K P1 82.11(5) 7_656 7_656 ?
P1 O1 K 105.71(7) . 3_556 ?
P1 O1 K 105.71(7) . 3 ?
K O1 K 124.87(11) 3_556 3 ?
P1 O2 Sc 138.82(12) . 1_556 ?
P1 O2 K 95.65(9) . 7_666 ?
Sc O2 K 109.21(7) 1_556 7_666 ?
P1 O2 K 102.11(9) . 3_556 ?
Sc O2 K 108.21(7) 1_556 3_556 ?
K O2 K 93.77(5) 7_666 3_556 ?
P1 O3 Sc 154.79(18) . 5_656 ?
P2 O4 Sc 154.99(18) . . ?
P2 O4 K 92.99(8) . 7_666 ?
Sc O4 K 100.25(6) . 7_666 ?
P2 O4 K 92.99(8) . 7_665 ?
Sc O4 K 100.25(6) . 7_665 ?
K O4 K 115.28(9) 7_666 7_665 ?
P2 O5 Sc 146.31(13) . 7_665 ?
P2 O5 K 106.95(10) . 7_665 ?
Sc O5 K 102.29(8) 7_665 7_665 ?
P2 O6 K 134.87(16) . . ?

_refine_diff_density_max         1.001
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.143


_exptl_crystal_recrystallization_method hydrothermal
_chemical_compound_source        no
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2373434'
loop_
_audit_author_name
_audit_author_address
'Elena L.Belokoneva'
;Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2024-07-25 deposited with the CCDC.	2024-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'potassium scandium fluorinated phosphate'
_chemical_name_common            phosphate
_chemical_melting_point          none
_chemical_formula_moiety         K3Sc3(P3O10F2)F5
_chemical_formula_sum            'F7 K3 O10 P3 Sc3'
_chemical_formula_weight         638.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   15.6067(9)
_cell_length_b                   8.8198(5)
_cell_length_c                   11.2063(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1542.52(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3874
_cell_measurement_theta_min      2.7820
_cell_measurement_theta_max      27.8910

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.748
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    2.527
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75786
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_reflns_number            6613
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.653
_diffrn_reflns_theta_max         28.277
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1966
_reflns_number_gt                1811
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ATOMS
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0145P)²+62.3918P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_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)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1966
_refine_ls_number_parameters     117
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1385
_refine_ls_wR_factor_gt          0.1174
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_restrained_S_all      1.152
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.500000 0.0691(3) 0.4749(3) 0.0075(5) Uani 1 2 d S T P . .
Sc2 Sc 0.62555(12) 0.6916(2) 0.46611(18) 0.0070(4) Uani 1 1 d . . . . .
K1 K 0.500000 0.5927(4) 0.1818(3) 0.0152(7) Uani 1 2 d S T P . .
K2 K 0.79294(19) 0.4791(3) 0.2042(3) 0.0203(6) Uani 1 1 d . . . . .
P1 P 0.66970(17) 0.3110(3) 0.4857(3) 0.0094(6) Uani 1 1 d . . . . .
P2 P 0.500000 -0.1866(5) 0.6854(4) 0.0078(7) Uani 1 2 d S T P . .
F1 F 0.500000 0.6346(11) 0.4248(9) 0.012(2) Uani 1 2 d S T P . .
F2 F 0.6541(5) 0.6549(9) 0.2981(6) 0.0152(15) Uani 1 1 d . . . . .
F3 F 0.5901(4) 0.9114(7) 0.4215(6) 0.0112(13) Uani 1 1 d . . . . .
O1 O 0.4198(6) -0.2695(10) 0.6420(7) 0.0116(17) Uani 1 1 d . . . . .
O2 O 0.500000 -0.1903(13) 0.8209(10) 0.009(2) Uani 1 2 d S T P . .
O3 O 0.6503(6) 0.4723(10) 0.5194(7) 0.0124(17) Uiso 1 1 d . . . . .
O4 O 0.5997(6) 0.2087(10) 0.5315(8) 0.0125(17) Uani 1 1 d . . . . .
O5 O 0.500000 -0.0226(15) 0.6420(11) 0.017(3) Uani 1 2 d S T P . .
O6 O 0.7565(6) 0.2657(9) 0.5313(7) 0.0087(16) Uiso 1 1 d . . . . .
O7 F 0.6777(6) 0.2981(10) 0.3445(8) 0.028(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 O2 2.030(12) 2_654 ?
Sc1 O5 2.040(13) . ?
Sc1 F3 2.066(7) 4_645 ?
Sc1 F3 2.066(7) 1_545 ?
Sc1 O4 2.083(8) 4_655 ?
Sc1 O4 2.083(8) . ?
Sc1 K1 3.778(5) 2_665 ?
Sc1 K2 4.151(3) 6_655 ?
Sc1 K2 4.151(3) 7_455 ?
Sc2 F2 1.961(7) . ?
Sc2 O3 2.060(9) . ?
Sc2 F1 2.075(4) . ?
Sc2 F3 2.077(7) . ?
Sc2 O6 2.086(9) 8_655 ?
Sc2 O1 2.123(8) 4_665 ?
Sc2 K1 3.841(4) . ?
Sc2 K1 3.996(4) 2_665 ?
Sc2 K2 4.026(3) 3_565 ?
Sc2 K2 4.082(4) 8_655 ?
Sc2 K2 4.144(4) 6_665 ?
Sc2 K2 4.353(3) . ?
K1 F1 2.749(11) . ?
K1 F2 2.790(8) . ?
K1 F2 2.790(8) 4_655 ?
K1 O4 2.885(10) 3_564 ?
K1 O4 2.885(10) 2_664 ?
K1 O3 3.023(9) 2_664 ?
K1 O3 3.023(9) 3_564 ?
K1 O1 3.145(9) 3_554 ?
K1 O1 3.145(9) 2_654 ?
K1 P1 3.545(4) 2_664 ?
K1 P1 3.545(4) 3_564 ?
K1 P2 3.582(6) 2_654 ?
K2 F2 2.865(8) . ?
K2 O7 2.874(9) . ?
K2 O6 3.002(8) 6_654 ?
K2 O6 3.024(9) 3_564 ?
K2 O4 3.049(9) 6_654 ?
K2 O3 3.071(9) 3_564 ?
K2 F3 3.102(7) 8_645 ?
K2 F2 3.157(8) 8_645 ?
K2 O7 3.255(9) 8_655 ?
K2 O1 3.312(9) 7_554 ?
K2 O5 3.328(4) 6_654 ?
K2 P1 3.589(4) 6_654 ?
P1 O6 1.501(9) . ?
P1 O3 1.503(9) . ?
P1 O4 1.507(9) . ?
P1 O7 1.591(9) . ?
P2 O2 1.519(11) . ?
P2 O5 1.526(14) . ?
P2 O1 1.528(9) 4_655 ?
P2 O1 1.528(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Sc1 O5 171.6(5) 2_654 . ?
O2 Sc1 F3 96.2(3) 2_654 4_645 ?
O5 Sc1 F3 89.9(4) . 4_645 ?
O2 Sc1 F3 96.2(3) 2_654 1_545 ?
O5 Sc1 F3 89.9(4) . 1_545 ?
F3 Sc1 F3 85.7(4) 4_645 1_545 ?
O2 Sc1 O4 87.0(3) 2_654 4_655 ?
O5 Sc1 O4 87.4(4) . 4_655 ?
F3 Sc1 O4 88.7(3) 4_645 4_655 ?
F3 Sc1 O4 173.9(3) 1_545 4_655 ?
O2 Sc1 O4 87.0(3) 2_654 . ?
O5 Sc1 O4 87.4(4) . . ?
F3 Sc1 O4 173.9(3) 4_645 . ?
F3 Sc1 O4 88.7(3) 1_545 . ?
O4 Sc1 O4 96.7(5) 4_655 . ?
O2 Sc1 K1 96.1(3) 2_654 2_665 ?
O5 Sc1 K1 75.5(4) . 2_665 ?
F3 Sc1 K1 135.2(2) 4_645 2_665 ?
F3 Sc1 K1 135.2(2) 1_545 2_665 ?
O4 Sc1 K1 49.2(3) 4_655 2_665 ?
O4 Sc1 K1 49.2(3) . 2_665 ?
O2 Sc1 K2 125.47(11) 2_654 6_655 ?
O5 Sc1 K2 52.48(9) . 6_655 ?
F3 Sc1 K2 129.8(2) 4_645 6_655 ?
F3 Sc1 K2 65.2(2) 1_545 6_655 ?
O4 Sc1 K2 117.0(3) 4_655 6_655 ?
O4 Sc1 K2 44.8(3) . 6_655 ?
K1 Sc1 K2 72.60(7) 2_665 6_655 ?
O2 Sc1 K2 125.47(11) 2_654 7_455 ?
O5 Sc1 K2 52.48(9) . 7_455 ?
F3 Sc1 K2 65.2(2) 4_645 7_455 ?
F3 Sc1 K2 129.8(2) 1_545 7_455 ?
O4 Sc1 K2 44.8(3) 4_655 7_455 ?
O4 Sc1 K2 117.0(3) . 7_455 ?
K1 Sc1 K2 72.60(7) 2_665 7_455 ?
K2 Sc1 K2 102.26(10) 6_655 7_455 ?
F2 Sc2 O3 94.6(3) . . ?
F2 Sc2 F1 87.7(4) . . ?
O3 Sc2 F1 90.8(4) . . ?
F2 Sc2 F3 89.1(3) . . ?
O3 Sc2 F3 174.6(3) . . ?
F1 Sc2 F3 85.5(3) . . ?
F2 Sc2 O6 100.8(3) . 8_655 ?
O3 Sc2 O6 91.6(3) . 8_655 ?
F1 Sc2 O6 170.9(4) . 8_655 ?
F3 Sc2 O6 91.5(3) . 8_655 ?
F2 Sc2 O1 173.6(3) . 4_665 ?
O3 Sc2 O1 86.9(3) . 4_665 ?
F1 Sc2 O1 86.1(4) . 4_665 ?
F3 Sc2 O1 89.0(3) . 4_665 ?
O6 Sc2 O1 85.3(3) 8_655 4_665 ?
F2 Sc2 K1 44.1(2) . . ?
O3 Sc2 K1 97.1(2) . . ?
F1 Sc2 K1 43.8(3) . . ?
F3 Sc2 K1 82.9(2) . . ?
O6 Sc2 K1 144.3(2) 8_655 . ?
O1 Sc2 K1 129.6(3) 4_665 . ?
F2 Sc2 K1 126.0(2) . 2_665 ?
O3 Sc2 K1 47.7(2) . 2_665 ?
F1 Sc2 K1 61.3(3) . 2_665 ?
F3 Sc2 K1 126.9(2) . 2_665 ?
O6 Sc2 K1 114.7(2) 8_655 2_665 ?
O1 Sc2 K1 51.4(2) 4_665 2_665 ?
K1 Sc2 K1 96.27(5) . 2_665 ?
F2 Sc2 K2 115.3(2) . 3_565 ?
O3 Sc2 K2 48.4(2) . 3_565 ?
F1 Sc2 K2 132.1(3) . 3_565 ?
F3 Sc2 K2 132.9(2) . 3_565 ?
O6 Sc2 K2 46.6(2) 8_655 3_565 ?
O1 Sc2 K2 70.2(2) 4_665 3_565 ?
K1 Sc2 K2 142.74(9) . 3_565 ?
K1 Sc2 K2 71.51(6) 2_665 3_565 ?
F2 Sc2 K2 48.8(2) . 8_655 ?
O3 Sc2 K2 137.2(3) . 8_655 ?
F1 Sc2 K2 106.5(3) . 8_655 ?
F3 Sc2 K2 48.0(2) . 8_655 ?
O6 Sc2 K2 77.4(2) 8_655 8_655 ?
O1 Sc2 K2 132.2(2) 4_665 8_655 ?
K1 Sc2 K2 72.75(7) . 8_655 ?
K1 Sc2 K2 167.82(8) 2_665 8_655 ?
K2 Sc2 K2 120.43(5) 3_565 8_655 ?
F2 Sc2 K2 131.6(2) . 6_665 ?
O3 Sc2 K2 114.4(2) . 6_665 ?
F1 Sc2 K2 127.1(3) . 6_665 ?
F3 Sc2 K2 65.3(2) . 6_665 ?
O6 Sc2 K2 44.3(2) 8_655 6_665 ?
O1 Sc2 K2 52.5(2) 4_665 6_665 ?
K1 Sc2 K2 148.19(9) . 6_665 ?
K1 Sc2 K2 101.59(8) 2_665 6_665 ?
K2 Sc2 K2 68.67(5) 3_565 6_665 ?
K2 Sc2 K2 86.09(4) 8_655 6_665 ?
F2 Sc2 K2 31.3(2) . . ?
O3 Sc2 K2 71.3(2) . . ?
F1 Sc2 K2 108.2(3) . . ?
F3 Sc2 K2 113.6(2) . . ?
O6 Sc2 K2 80.9(2) 8_655 . ?
O1 Sc2 K2 153.6(2) 4_665 . ?
K1 Sc2 K2 69.46(6) . . ?
K1 Sc2 K2 115.59(8) 2_665 . ?
K2 Sc2 K2 84.06(6) 3_565 . ?
K2 Sc2 K2 66.15(5) 8_655 . ?
K2 Sc2 K2 123.48(5) 6_665 . ?
F1 K1 F2 60.69(16) . . ?
F1 K1 F2 60.69(16) . 4_655 ?
F2 K1 F2 119.1(3) . 4_655 ?
F1 K1 O4 119.8(3) . 3_564 ?
F2 K1 O4 71.9(2) . 3_564 ?
F2 K1 O4 128.2(3) 4_655 3_564 ?
F1 K1 O4 119.8(3) . 2_664 ?
F2 K1 O4 128.2(3) . 2_664 ?
F2 K1 O4 71.9(2) 4_655 2_664 ?
O4 K1 O4 65.3(3) 3_564 2_664 ?
F1 K1 O3 128.46(17) . 2_664 ?
F2 K1 O3 170.8(2) . 2_664 ?
F2 K1 O3 69.5(2) 4_655 2_664 ?
O4 K1 O3 100.5(3) 3_564 2_664 ?
O4 K1 O3 49.1(2) 2_664 2_664 ?
F1 K1 O3 128.46(17) . 3_564 ?
F2 K1 O3 69.5(2) . 3_564 ?
F2 K1 O3 170.8(2) 4_655 3_564 ?
O4 K1 O3 49.1(2) 3_564 3_564 ?
O4 K1 O3 100.5(3) 2_664 3_564 ?
O3 K1 O3 101.7(3) 2_664 3_564 ?
F1 K1 O1 105.2(3) . 3_554 ?
F2 K1 O1 126.0(2) . 3_554 ?
F2 K1 O1 84.3(2) 4_655 3_554 ?
O4 K1 O1 133.0(3) 3_564 3_554 ?
O4 K1 O1 104.7(3) 2_664 3_554 ?
O3 K1 O1 55.5(2) 2_664 3_554 ?
O3 K1 O1 93.0(2) 3_564 3_554 ?
F1 K1 O1 105.2(3) . 2_654 ?
F2 K1 O1 84.3(2) . 2_654 ?
F2 K1 O1 126.0(2) 4_655 2_654 ?
O4 K1 O1 104.7(3) 3_564 2_654 ?
O4 K1 O1 133.0(3) 2_664 2_654 ?
O3 K1 O1 93.0(2) 2_664 2_654 ?
O3 K1 O1 55.5(2) 3_564 2_654 ?
O1 K1 O1 46.9(3) 3_554 2_654 ?
F1 K1 P1 125.60(12) . 2_664 ?
F2 K1 P1 152.5(2) . 2_664 ?
F2 K1 P1 66.33(16) 4_655 2_664 ?
O4 K1 P1 84.01(19) 3_564 2_664 ?
O4 K1 P1 24.46(17) 2_664 2_664 ?
O3 K1 P1 24.86(17) 2_664 2_664 ?
O3 K1 P1 104.6(2) 3_564 2_664 ?
O1 K1 P1 80.33(17) 3_554 2_664 ?
O1 K1 P1 115.26(19) 2_654 2_664 ?
F1 K1 P1 125.60(12) . 3_564 ?
F2 K1 P1 66.33(16) . 3_564 ?
F2 K1 P1 152.5(2) 4_655 3_564 ?
O4 K1 P1 24.46(17) 3_564 3_564 ?
O4 K1 P1 84.01(19) 2_664 3_564 ?
O3 K1 P1 104.6(2) 2_664 3_564 ?
O3 K1 P1 24.86(17) 3_564 3_564 ?
O1 K1 P1 115.26(19) 3_554 3_564 ?
O1 K1 P1 80.33(17) 2_654 3_564 ?
P1 K1 P1 96.70(13) 2_664 3_564 ?
F1 K1 P2 97.1(2) . 2_654 ?
F2 K1 P2 101.03(18) . 2_654 ?
F2 K1 P2 101.03(18) 4_655 2_654 ?
O4 K1 P2 127.8(2) 3_564 2_654 ?
O4 K1 P2 127.8(2) 2_664 2_654 ?
O3 K1 P2 79.46(19) 2_664 2_654 ?
O3 K1 P2 79.46(19) 3_564 2_654 ?
O1 K1 P2 25.20(16) 3_554 2_654 ?
O1 K1 P2 25.20(16) 2_654 2_654 ?
P1 K1 P2 104.27(10) 2_664 2_654 ?
P1 K1 P2 104.27(10) 3_564 2_654 ?
F2 K2 O7 68.0(3) . . ?
F2 K2 O6 115.6(2) . 6_654 ?
O7 K2 O6 78.0(2) . 6_654 ?
F2 K2 O6 72.0(2) . 3_564 ?
O7 K2 O6 130.3(3) . 3_564 ?
O6 K2 O6 94.2(2) 6_654 3_564 ?
F2 K2 O4 160.5(2) . 6_654 ?
O7 K2 O4 112.9(3) . 6_654 ?
O6 K2 O4 48.7(2) 6_654 6_654 ?
O6 K2 O4 95.8(2) 3_564 6_654 ?
F2 K2 O3 67.9(2) . 3_564 ?
O7 K2 O3 89.6(3) . 3_564 ?
O6 K2 O3 58.6(2) 6_654 3_564 ?
O6 K2 O3 47.7(2) 3_564 3_564 ?
O4 K2 O3 92.7(2) 6_654 3_564 ?
F2 K2 F3 105.1(2) . 8_645 ?
O7 K2 F3 80.3(2) . 8_645 ?
O6 K2 F3 121.3(2) 6_654 8_645 ?
O6 K2 F3 139.2(2) 3_564 8_645 ?
O4 K2 F3 94.0(2) 6_654 8_645 ?
O3 K2 F3 169.5(2) 3_564 8_645 ?
F2 K2 F2 124.4(2) . 8_645 ?
O7 K2 F2 58.5(2) . 8_645 ?
O6 K2 F2 68.3(2) 6_654 8_645 ?
O6 K2 F2 159.6(2) 3_564 8_645 ?
O4 K2 F2 64.9(2) 6_654 8_645 ?
O3 K2 F2 122.8(2) 3_564 8_645 ?
F3 K2 F2 53.83(19) 8_645 8_645 ?
F2 K2 O7 57.4(2) . 8_655 ?
O7 K2 O7 107.7(3) . 8_655 ?
O6 K2 O7 165.8(2) 6_654 8_655 ?
O6 K2 O7 72.1(2) 3_564 8_655 ?
O4 K2 O7 134.3(2) 6_654 8_655 ?
O3 K2 O7 107.9(2) 3_564 8_655 ?
F3 K2 O7 72.8(2) 8_645 8_655 ?
F2 K2 O7 125.8(2) 8_645 8_655 ?
F2 K2 O1 96.4(2) . 7_554 ?
O7 K2 O1 156.8(2) . 7_554 ?
O6 K2 O1 125.0(2) 6_654 7_554 ?
O6 K2 O1 53.3(2) 3_564 7_554 ?
O4 K2 O1 87.6(2) 6_654 7_554 ?
O3 K2 O1 100.6(2) 3_564 7_554 ?
F3 K2 O1 87.8(2) 8_645 7_554 ?
F2 K2 O1 127.9(2) 8_645 7_554 ?
O7 K2 O1 49.4(2) 8_655 7_554 ?
F2 K2 O5 138.5(3) . 6_654 ?
O7 K2 O5 141.9(3) . 6_654 ?
O6 K2 O5 101.4(3) 6_654 6_654 ?
O6 K2 O5 87.9(3) 3_564 6_654 ?
O4 K2 O5 52.9(3) 6_654 6_654 ?
O3 K2 O5 123.1(3) 3_564 6_654 ?
F3 K2 O5 67.4(3) 8_645 6_654 ?
F2 K2 O5 85.4(3) 8_645 6_654 ?
O7 K2 O5 82.2(3) 8_655 6_654 ?
O1 K2 O5 44.5(3) 7_554 6_654 ?
F2 K2 P1 139.41(19) . 6_654 ?
O7 K2 P1 94.5(2) . 6_654 ?
O6 K2 P1 24.30(17) 6_654 6_654 ?
O6 K2 P1 97.13(17) 3_564 6_654 ?
O4 K2 P1 24.55(17) 6_654 6_654 ?
O3 K2 P1 75.95(17) 3_564 6_654 ?
F3 K2 P1 107.63(16) 8_645 6_654 ?
F2 K2 P1 62.57(15) 8_645 6_654 ?
O7 K2 P1 157.32(19) 8_655 6_654 ?
O1 K2 P1 108.10(17) 7_554 6_654 ?
O5 K2 P1 77.4(2) 6_654 6_654 ?
O6 P1 O3 110.4(5) . . ?
O6 P1 O4 112.3(5) . . ?
O3 P1 O4 109.6(5) . . ?
O6 P1 O7 104.4(5) . . ?
O3 P1 O7 109.5(5) . . ?
O4 P1 O7 110.6(5) . . ?
O6 P1 K1 121.8(3) . 2_665 ?
O3 P1 K1 57.8(3) . 2_665 ?
O4 P1 K1 52.5(4) . 2_665 ?
O7 P1 K1 133.8(4) . 2_665 ?
O6 P1 K2 55.4(3) . 6_655 ?
O3 P1 K2 122.4(4) . 6_655 ?
O4 P1 K2 57.2(4) . 6_655 ?
O7 P1 K2 127.9(4) . 6_655 ?
K1 P1 K2 82.49(10) 2_665 6_655 ?
O6 P1 K2 55.0(3) . 3_565 ?
O3 P1 K2 56.9(3) . 3_565 ?
O4 P1 K2 117.4(3) . 3_565 ?
O7 P1 K2 131.9(4) . 3_565 ?
K1 P1 K2 81.68(9) 2_665 3_565 ?
K2 P1 K2 79.45(8) 6_655 3_565 ?
O2 P2 O5 109.8(7) . . ?
O2 P2 O1 107.9(4) . 4_655 ?
O5 P2 O1 110.6(4) . 4_655 ?
O2 P2 O1 107.9(4) . . ?
O5 P2 O1 110.6(4) . . ?
O1 P2 O1 109.9(7) 4_655 . ?
O2 P2 K1 89.4(5) . 2_655 ?
O5 P2 K1 160.8(5) . 2_655 ?
O1 P2 K1 61.2(4) 4_655 2_655 ?
O1 P2 K1 61.2(4) . 2_655 ?
O2 P2 K2 87.3(2) . 6_655 ?
O5 P2 K2 63.36(14) . 6_655 ?
O1 P2 K2 62.7(3) 4_655 6_655 ?
O1 P2 K2 164.7(4) . 6_655 ?
K1 P2 K2 119.52(7) 2_655 6_655 ?
O2 P2 K2 87.3(2) . 7_455 ?
O5 P2 K2 63.36(14) . 7_455 ?
O1 P2 K2 164.7(4) 4_655 7_455 ?
O1 P2 K2 62.7(3) . 7_455 ?
K1 P2 K2 119.52(7) 2_655 7_455 ?
K2 P2 K2 120.62(14) 6_655 7_455 ?
Sc2 F1 Sc2 141.6(5) 4_655 . ?
Sc2 F1 K1 104.7(3) 4_655 . ?
Sc2 F1 K1 104.7(3) . . ?
Sc2 F2 K1 106.6(3) . . ?
Sc2 F2 K2 127.9(3) . . ?
K1 F2 K2 112.0(3) . . ?
Sc2 F2 K2 103.3(3) . 8_655 ?
K1 F2 K2 104.3(2) . 8_655 ?
K2 F2 K2 99.8(2) . 8_655 ?
Sc1 F3 Sc2 137.8(4) 1_565 . ?
Sc1 F3 K2 119.9(3) 1_565 8_655 ?
Sc2 F3 K2 102.2(3) . 8_655 ?
P2 O1 Sc2 130.2(5) . 4_645 ?
P2 O1 K1 93.6(4) . 2_655 ?
Sc2 O1 K1 96.8(3) 4_645 2_655 ?
P2 O1 K2 93.0(4) . 7_455 ?
Sc2 O1 K2 97.0(3) 4_645 7_455 ?
K1 O1 K2 155.4(3) 2_655 7_455 ?
P2 O2 Sc1 147.0(7) . 2_655 ?
P1 O3 Sc2 148.6(5) . . ?
P1 O3 K1 97.4(4) . 2_665 ?
Sc2 O3 K1 102.0(3) . 2_665 ?
P1 O3 K2 98.9(4) . 3_565 ?
Sc2 O3 K2 101.5(3) . 3_565 ?
K1 O3 K2 100.5(3) 2_665 3_565 ?
P1 O4 Sc1 142.3(5) . . ?
P1 O4 K1 103.1(4) . 2_665 ?
Sc1 O4 K1 97.7(3) . 2_665 ?
P1 O4 K2 98.2(4) . 6_655 ?
Sc1 O4 K2 106.4(4) . 6_655 ?
K1 O4 K2 104.8(3) 2_665 6_655 ?
P2 O5 Sc1 131.9(8) . . ?
P2 O5 K2 92.4(3) . 6_655 ?
Sc1 O5 K2 98.4(2) . 6_655 ?
P2 O5 K2 92.4(3) . 7_455 ?
Sc1 O5 K2 98.4(2) . 7_455 ?
K2 O5 K2 152.3(4) 6_655 7_455 ?
P1 O6 Sc2 139.5(5) . 8_645 ?
P1 O6 K2 100.3(4) . 6_655 ?
Sc2 O6 K2 103.1(3) 8_645 6_655 ?
P1 O6 K2 101.0(4) . 3_565 ?
Sc2 O6 K2 107.0(3) 8_645 3_565 ?
K2 O6 K2 99.8(2) 6_655 3_565 ?
P1 O7 K2 123.6(5) . . ?
P1 O7 K2 123.6(5) . 8_645 ?
K2 O7 K2 97.3(3) . 8_645 ?

_refine_diff_density_max         1.442
_refine_diff_density_min         -1.534
_refine_diff_density_rms         0.298


_exptl_crystal_recrystallization_method hydrothermal
_chemical_compound_source        no
_exptl_crystal_preparation       'optical non-linearity'
