# Electronic Supplementary Material (ESI) 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_9210
_database_code_depnum_ccdc_archive 'CCDC 2282508'
loop_
_audit_author_name
_audit_author_address
'Elena L.Belokoneva'
;Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2024-01-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'potassium niobium oxide fluoride'
_chemical_name_common            'oxide fluoride'
_chemical_melting_point          580
_chemical_formula_moiety         K2NbO2F3
_chemical_formula_sum            'F3 K2 Nb O2'
_chemical_formula_weight         260.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pna21

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   7.6269(2)
_cell_length_b                   11.8526(4)
_cell_length_c                   5.70105(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     515.37(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3800
_cell_measurement_theta_min      3.18
_cell_measurement_theta_max      30.67

_exptl_crystal_description       long-prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    3.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             488
_exptl_absorpt_coefficient_mu    3.919
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       w-scans
_diffrn_detector_area_resol_mean 16.0630
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7876
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_max         30.67
_reflns_number_total             1508
_reflns_number_gt                1366
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    WINATOM
_computing_publication_material  none

_refine_special_details          
;Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.,pseudosymmetric
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0847P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       none
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.2(3)
_refine_ls_number_reflns         1508
_refine_ls_number_parameters     73
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1361
_refine_ls_wR_factor_gt          0.1298
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_restrained_S_all      1.240
_refine_ls_shift/su_max          0.204
_refine_ls_shift/su_mean         0.059

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nb Nb 0.13928(5) 0.06229(3) 0.4861(7) 0.00967(18) Uani 1 1 d . . .
K1 K -0.01245(15) 0.24014(9) 0.9849(13) 0.0191(3) Uani 1 1 d . . .
K2 K 0.14339(15) 0.41754(12) 0.4859(15) 0.0220(3) Uani 1 1 d . . .
O1 O -0.001(3) -0.005(2) 0.736(3) 0.0194(11) Uani 1 1 d . . .
F1 F 0.2809(4) -0.0921(3) 0.491(3) 0.0239(8) Uani 1 1 d . . .
O2 O 0.0432(6) 0.1991(3) 0.494(3) 0.0255(11) Uani 1 1 d . . .
F2 F 0.3250(15) 0.1038(10) 0.7209(9) 0.021(2) Uani 1 1 d . . .
F3 F 0.3211(16) 0.1060(12) 0.2495(10) 0.028(3) 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
Nb O2 1.780(4) . ?
Nb O1 1.900(17) 2_554 ?
Nb O1 1.951(17) . ?
Nb F3 2.003(9) . ?
Nb F2 2.010(9) . ?
Nb F1 2.125(3) . ?
Nb K1 3.7128(12) 2_554 ?
Nb K2 3.716(6) 4_545 ?
Nb K2 3.718(6) 4_544 ?
Nb K1 3.724(6) . ?
Nb K1 3.735(6) 1_554 ?
Nb K2 3.7897(11) 3_455 ?
K1 F1 2.660(3) 4 ?
K1 F3 2.686(11) 3_456 ?
K1 F2 2.688(11) 3_455 ?
K1 F1 2.697(4) 2 ?
K1 O2 2.87(2) . ?
K1 O2 2.98(2) 1_556 ?
K1 O1 3.14(2) 2 ?
K1 O1 3.23(2) . ?
K1 F3 3.358(14) 1_556 ?
K1 F2 3.391(13) . ?
K1 Nb 3.7128(12) 2 ?
K2 F2 2.686(11) 4_554 ?
K2 O2 2.700(5) . ?
K2 F3 2.706(14) 4 ?
K2 F2 2.785(13) 3_455 ?
K2 F3 2.817(14) 3_455 ?
K2 F1 2.881(17) 4_554 ?
K2 F1 2.940(17) 4 ?
K2 O1 3.21(2) 4_554 ?
K2 O1 3.24(2) 3 ?
K2 O2 3.348(5) 3 ?
K2 Nb 3.716(6) 4_554 ?
K2 Nb 3.718(6) 4 ?
O1 Nb 1.900(17) 2 ?
O1 K1 3.14(2) 2_554 ?
O1 K2 3.21(2) 4_545 ?
O1 K2 3.24(2) 3_455 ?
F1 K1 2.660(3) 4_544 ?
F1 K1 2.697(4) 2_554 ?
F1 K2 2.881(17) 4_545 ?
F1 K2 2.940(17) 4_544 ?
O2 K1 2.98(2) 1_554 ?
O2 K2 3.348(5) 3_455 ?
F2 K2 2.686(11) 4_545 ?
F2 K1 2.688(11) 3 ?
F2 K2 2.785(13) 3 ?
F3 K1 2.686(11) 3_554 ?
F3 K2 2.706(14) 4_544 ?
F3 K2 2.817(14) 3 ?
F3 K1 3.358(14) 1_554 ?

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 Nb O1 96.8(8) . 2_554 ?
O2 Nb O1 97.2(8) . . ?
O1 Nb O1 95.59(4) 2_554 . ?
O2 Nb F3 93.8(6) . . ?
O1 Nb F3 88.5(7) 2_554 . ?
O1 Nb F3 167.6(8) . . ?
O2 Nb F2 92.8(5) . . ?
O1 Nb F2 168.2(7) 2_554 . ?
O1 Nb F2 89.9(7) . . ?
F3 Nb F2 84.10(13) . . ?
O2 Nb F1 173.4(3) . . ?
O1 Nb F1 89.1(7) 2_554 . ?
O1 Nb F1 85.3(7) . . ?
F3 Nb F1 83.1(5) . . ?
F2 Nb F1 81.0(5) . . ?
O2 Nb K1 140.56(15) . 2_554 ?
O1 Nb K1 60.5(7) 2_554 2_554 ?
O1 Nb K1 57.7(7) . 2_554 ?
F3 Nb K1 115.4(4) . 2_554 ?
F2 Nb K1 114.9(3) . 2_554 ?
F1 Nb K1 45.66(9) . 2_554 ?
O2 Nb K2 125.7(5) . 4_545 ?
O1 Nb K2 131.1(7) 2_554 4_545 ?
O1 Nb K2 59.7(6) . 4_545 ?
F3 Nb K2 109.1(4) . 4_545 ?
F2 Nb K2 44.6(3) . 4_545 ?
F1 Nb K2 50.6(4) . 4_545 ?
K1 Nb K2 70.85(10) 2_554 4_545 ?
O2 Nb K2 128.6(5) . 4_544 ?
O1 Nb K2 60.5(6) 2_554 4_544 ?
O1 Nb K2 128.1(7) . 4_544 ?
F3 Nb K2 45.1(4) . 4_544 ?
F2 Nb K2 108.0(4) . 4_544 ?
F1 Nb K2 52.2(4) . 4_544 ?
K1 Nb K2 70.68(10) 2_554 4_544 ?
K2 Nb K2 100.15(3) 4_545 4_544 ?
O2 Nb K1 48.4(6) . . ?
O1 Nb K1 127.1(6) 2_554 . ?
O1 Nb K1 60.1(7) . . ?
F3 Nb K1 125.7(4) . . ?
F2 Nb K1 64.7(4) . . ?
F1 Nb K1 129.4(4) . . ?
K1 Nb K1 117.84(15) 2_554 . ?
K2 Nb K1 79.31(12) 4_545 . ?
K2 Nb K1 170.20(3) 4_544 . ?
O2 Nb K1 51.6(6) . 1_554 ?
O1 Nb K1 57.1(7) 2_554 1_554 ?
O1 Nb K1 128.3(6) . 1_554 ?
F3 Nb K1 63.5(4) . 1_554 ?
F2 Nb K1 126.1(3) . 1_554 ?
F1 Nb K1 130.8(4) . 1_554 ?
K1 Nb K1 117.57(15) 2_554 1_554 ?
K2 Nb K1 170.21(3) 4_545 1_554 ?
K2 Nb K1 79.15(11) 4_544 1_554 ?
K1 Nb K1 99.69(3) . 1_554 ?
O2 Nb K2 62.07(15) . 3_455 ?
O1 Nb K2 57.8(6) 2_554 3_455 ?
O1 Nb K2 58.6(6) . 3_455 ?
F3 Nb K2 132.4(4) . 3_455 ?
F2 Nb K2 133.5(4) . 3_455 ?
F1 Nb K2 124.16(10) . 3_455 ?
K1 Nb K2 78.52(3) 2_554 3_455 ?
K2 Nb K2 118.33(16) 4_545 3_455 ?
K2 Nb K2 118.28(15) 4_544 3_455 ?
K1 Nb K2 69.78(9) . 3_455 ?
K1 Nb K2 69.81(10) 1_554 3_455 ?
F1 K1 F3 78.4(4) 4 3_456 ?
F1 K1 F2 78.4(3) 4 3_455 ?
F3 K1 F2 68.24(10) 3_456 3_455 ?
F1 K1 F1 172.07(15) 4 2 ?
F3 K1 F1 94.3(4) 3_456 2 ?
F2 K1 F1 96.0(4) 3_455 2 ?
F1 K1 O2 92.4(4) 4 . ?
F3 K1 O2 137.1(3) 3_456 . ?
F2 K1 O2 68.9(3) 3_455 . ?
F1 K1 O2 90.8(3) 2 . ?
F1 K1 O2 90.8(4) 4 1_556 ?
F3 K1 O2 68.3(3) 3_456 1_556 ?
F2 K1 O2 136.5(3) 3_455 1_556 ?
F1 K1 O2 89.4(4) 2 1_556 ?
O2 K1 O2 154.46(16) . 1_556 ?
F1 K1 O1 129.6(4) 4 2 ?
F3 K1 O1 111.2(5) 3_456 2 ?
F2 K1 O1 151.9(4) 3_455 2 ?
F1 K1 O1 55.9(4) 2 2 ?
O2 K1 O1 106.8(4) . 2 ?
O2 K1 O1 53.4(4) 1_556 2 ?
F1 K1 O1 131.2(4) 4 . ?
F3 K1 O1 150.4(4) 3_456 . ?
F2 K1 O1 112.7(5) 3_455 . ?
F1 K1 O1 56.1(4) 2 . ?
O2 K1 O1 54.3(3) . . ?
O2 K1 O1 106.1(4) 1_556 . ?
O1 K1 O1 53.19(2) 2 . ?
F1 K1 F3 81.1(3) 4 1_556 ?
F3 K1 F3 115.3(4) 3_456 1_556 ?
F2 K1 F3 158.0(3) 3_455 1_556 ?
F1 K1 F3 105.1(3) 2 1_556 ?
O2 K1 F3 104.2(2) . 1_556 ?
O2 K1 F3 51.38(19) 1_556 1_556 ?
O1 K1 F3 49.4(4) 2 1_556 ?
O1 K1 F3 75.6(4) . 1_556 ?
F1 K1 F2 81.9(3) 4 . ?
F3 K1 F2 158.7(3) 3_456 . ?
F2 K1 F2 115.4(4) 3_455 . ?
F1 K1 F2 105.8(2) 2 . ?
O2 K1 F2 51.28(17) . . ?
O2 K1 F2 104.30(17) 1_556 . ?
O1 K1 F2 75.8(4) 2 . ?
O1 K1 F2 49.9(4) . . ?
F3 K1 F2 53.05(8) 1_556 . ?
F1 K1 Nb 153.48(9) 4 2 ?
F3 K1 Nb 122.1(4) 3_456 2 ?
F2 K1 Nb 123.0(3) 3_455 2 ?
F1 K1 Nb 34.30(7) 2 2 ?
O2 K1 Nb 82.91(14) . 2 ?
O2 K1 Nb 82.96(13) 1_556 2 ?
O1 K1 Nb 31.7(3) 2 2 ?
O1 K1 Nb 30.8(3) . 2 ?
F3 K1 Nb 74.9(2) 1_556 2 ?
F2 K1 Nb 74.83(19) . 2 ?
F1 K1 Nb 103.1(3) 4 . ?
F3 K1 Nb 163.8(3) 3_456 . ?
F2 K1 Nb 96.0(3) 3_455 . ?
F1 K1 Nb 83.0(3) 2 . ?
O2 K1 Nb 27.63(12) . . ?
O2 K1 Nb 127.47(11) 1_556 . ?
O1 K1 Nb 80.5(3) 2 . ?
O1 K1 Nb 31.6(3) . . ?
F3 K1 Nb 80.77(19) 1_556 . ?
F2 K1 Nb 32.38(15) . . ?
Nb K1 Nb 62.35(6) 2 . ?
F2 K2 O2 145.4(6) 4_554 . ?
F2 K2 F3 67.97(10) 4_554 4 ?
O2 K2 F3 144.1(6) . 4 ?
F2 K2 F2 115.1(2) 4_554 3_455 ?
O2 K2 F2 70.0(3) . 3_455 ?
F3 K2 F2 84.0(4) 4 3_455 ?
F2 K2 F3 83.7(4) 4_554 3_455 ?
O2 K2 F3 70.5(3) . 3_455 ?
F3 K2 F3 115.8(3) 4 3_455 ?
F2 K2 F3 57.33(9) 3_455 3_455 ?
F2 K2 F1 57.6(3) 4_554 4_554 ?
O2 K2 F1 92.1(4) . 4_554 ?
F3 K2 F1 123.8(3) 4 4_554 ?
F2 K2 F1 129.9(3) 3_455 4_554 ?
F3 K2 F1 72.7(3) 3_455 4_554 ?
F2 K2 F1 124.4(3) 4_554 4 ?
O2 K2 F1 90.1(4) . 4 ?
F3 K2 F1 57.9(3) 4 4 ?
F2 K2 F1 72.3(2) 3_455 4 ?
F3 K2 F1 129.5(3) 3_455 4 ?
F1 K2 F1 156.65(14) 4_554 4 ?
F2 K2 O1 55.8(5) 4_554 4_554 ?
O2 K2 O1 121.6(5) . 4_554 ?
F3 K2 O1 85.7(5) 4 4_554 ?
F2 K2 O1 168.4(6) 3_455 4_554 ?
F3 K2 O1 123.9(4) 3_455 4_554 ?
F1 K2 O1 53.6(3) 4_554 4_554 ?
F1 K2 O1 106.2(3) 4 4_554 ?
F2 K2 O1 84.9(5) 4_554 3 ?
O2 K2 O1 122.4(5) . 3 ?
F3 K2 O1 53.7(5) 4 3 ?
F2 K2 O1 123.2(4) 3_455 3 ?
F3 K2 O1 167.0(6) 3_455 3 ?
F1 K2 O1 106.0(3) 4_554 3 ?
F1 K2 O1 54.2(3) 4 3 ?
O1 K2 O1 52.53(3) 4_554 3 ?
F2 K2 O2 105.4(3) 4_554 3 ?
O2 K2 O2 82.05(8) . 3 ?
F3 K2 O2 104.0(3) 4 3 ?
F2 K2 O2 138.6(4) 3_455 3 ?
F3 K2 O2 139.5(4) 3_455 3 ?
F1 K2 O2 79.3(4) 4_554 3 ?
F1 K2 O2 77.9(3) 4 3 ?
O1 K2 O2 49.6(4) 4_554 3 ?
O1 K2 O2 50.3(4) 3 3 ?
F2 K2 Nb 31.7(2) 4_554 4_554 ?
O2 K2 Nb 125.6(4) . 4_554 ?
F3 K2 Nb 90.0(3) 4 4_554 ?
F2 K2 Nb 143.1(2) 3_455 4_554 ?
F3 K2 Nb 93.9(3) 3_455 4_554 ?
F1 K2 Nb 34.74(9) 4_554 4_554 ?
F1 K2 Nb 132.96(10) 4 4_554 ?
O1 K2 Nb 31.7(3) 4_554 4_554 ?
O1 K2 Nb 79.4(3) 3 4_554 ?
O2 K2 Nb 78.2(3) 3 4_554 ?
F2 K2 Nb 90.7(3) 4_554 4 ?
O2 K2 Nb 123.7(4) . 4 ?
F3 K2 Nb 31.6(2) 4 4 ?
F2 K2 Nb 93.5(3) 3_455 4 ?
F3 K2 Nb 143.3(3) 3_455 4 ?
F1 K2 Nb 132.82(10) 4_554 4 ?
F1 K2 Nb 34.80(9) 4 4 ?
O1 K2 Nb 80.2(3) 4_554 4 ?
O1 K2 Nb 30.7(3) 3 4 ?
O2 K2 Nb 76.9(3) 3 4 ?
Nb K2 Nb 100.15(3) 4_554 4 ?
Nb O1 Nb 177.0(14) 2 . ?
Nb O1 K1 92.3(8) 2 2_554 ?
Nb O1 K1 90.6(7) . 2_554 ?
Nb O1 K2 92.1(7) 2 4_545 ?
Nb O1 K2 88.6(7) . 4_545 ?
K1 O1 K2 85.4(6) 2_554 4_545 ?
Nb O1 K1 88.8(7) 2 . ?
Nb O1 K1 88.3(8) . . ?
K1 O1 K1 178.8(7) 2_554 . ?
K2 O1 K1 95.0(5) 4_545 . ?
Nb O1 K2 88.8(7) 2 3_455 ?
Nb O1 K2 90.4(7) . 3_455 ?
K1 O1 K2 96.3(5) 2_554 3_455 ?
K2 O1 K2 178.1(8) 4_545 3_455 ?
K1 O1 K2 83.3(5) . 3_455 ?
Nb F1 K1 168.8(2) . 4_544 ?
Nb F1 K1 100.05(12) . 2_554 ?
K1 F1 K1 90.99(11) 4_544 2_554 ?
Nb F1 K2 94.7(4) . 4_545 ?
K1 F1 K2 84.8(3) 4_544 4_545 ?
K1 F1 K2 101.0(4) 2_554 4_545 ?
Nb F1 K2 93.1(4) . 4_544 ?
K1 F1 K2 83.4(3) 4_544 4_544 ?
K1 F1 K2 99.3(4) 2_554 4_544 ?
K2 F1 K2 156.65(14) 4_545 4_544 ?
Nb O2 K2 139.2(2) . . ?
Nb O2 K1 104.0(7) . . ?
K2 O2 K1 84.1(4) . . ?
Nb O2 K1 100.5(6) . 1_554 ?
K2 O2 K1 82.3(4) . 1_554 ?
K1 O2 K1 154.46(16) . 1_554 ?
Nb O2 K2 89.92(16) . 3_455 ?
K2 O2 K2 130.79(15) . 3_455 ?
K1 O2 K2 87.1(3) . 3_455 ?
K1 O2 K2 85.6(3) 1_554 3_455 ?
Nb F2 K2 103.7(4) . 4_545 ?
Nb F2 K1 150.1(6) . 3 ?
K2 F2 K1 102.1(3) 4_545 3 ?
Nb F2 K2 105.8(5) . 3 ?
K2 F2 K2 96.8(4) 4_545 3 ?
K1 F2 K2 86.0(3) 3 3 ?
Nb F2 K1 83.0(4) . . ?
K2 F2 K1 102.1(4) 4_545 . ?
K1 F2 K1 76.9(3) 3 . ?
K2 F2 K1 156.7(4) 3 . ?
Nb F3 K1 151.8(7) . 3_554 ?
Nb F3 K2 103.3(5) . 4_544 ?
K1 F3 K2 101.6(4) 3_554 4_544 ?
Nb F3 K2 104.9(5) . 3 ?
K1 F3 K2 85.6(3) 3_554 3 ?
K2 F3 K2 95.5(5) 4_544 3 ?
Nb F3 K1 84.3(5) . 1_554 ?
K1 F3 K1 77.5(3) 3_554 1_554 ?
K2 F3 K1 102.5(4) 4_544 1_554 ?
K2 F3 K1 157.4(5) 3 1_554 ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        30.67
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         0.886
_refine_diff_density_min         -4.659
_refine_diff_density_rms         0.591
_exptl_crystal_recrystallization_method hydrothermal
_chemical_compound_source        no
_exptl_crystal_preparation       'optical non-linearity'
