# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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 2047480'
loop_
_audit_author_name
_audit_author_address
'Kazuhiko Matsumoto'
;Kyoto University
Japan
;
_audit_update_record             
;
2020-12-01 deposited with the CCDC.	2021-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'F2 Na O2 P'
_chemical_formula_weight         123.96

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'
Na Na 0.0362 0.0249 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   6.708(5)
_cell_length_b                   6.844(6)
_cell_length_c                   8.540(7)
_cell_angle_alpha                63.937(17)
_cell_angle_beta                 78.750(13)
_cell_angle_gamma                83.826(17)
_cell_volume                     345.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    113
_cell_measurement_reflns_used    3471
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.55

_exptl_crystal_description       chunk
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.384
_exptl_crystal_F_000             240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.804
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6933
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS RapidII'
_diffrn_measurement_method       'imaging plate'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3379
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.097
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1571
_reflns_number_gt                1154
_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    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_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)+(0.0308P)²+0.4519P] 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         1571
_refine_ls_number_parameters     109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.1062
_refine_ls_wR_factor_gt          0.0850
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.163
_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
P1 P 0.38090(11) 0.24362(15) 0.82011(12) 0.0135(2) Uani 1 1 d . . . . .
P2 P 1.08748(12) 0.33113(16) 0.29268(12) 0.0144(2) Uani 1 1 d . . . . .
Na1 Na 1.31710(19) -0.2990(2) 0.90516(19) 0.0167(3) Uani 1 1 d . . . . .
Na2 Na 0.92915(18) 0.1026(2) 0.80101(18) 0.0156(3) Uani 1 1 d . . . . .
F2 F 0.5900(3) 0.1704(4) 0.7436(3) 0.0199(5) Uani 1 1 d . . . . .
O1 O 0.2462(3) 0.0567(4) 0.8961(3) 0.0159(5) Uani 1 1 d . . . . .
F1 F 0.3195(3) 0.4098(4) 0.6423(3) 0.0213(5) Uani 1 1 d . . . . .
O2 O 0.4131(3) 0.3570(4) 0.9239(4) 0.0187(5) Uani 1 1 d . . . . .
F4 F 1.2996(3) 0.2185(4) 0.3225(3) 0.0232(5) Uani 1 1 d . . . . .
F3 F 1.0058(3) 0.2891(4) 0.4888(3) 0.0228(5) Uani 1 1 d . . . . .
O4 O 1.1129(3) 0.5659(4) 0.1860(3) 0.0167(5) Uani 1 1 d . . . . .
O3 O 0.9695(3) 0.2029(4) 0.2451(3) 0.0180(5) 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
P1 O2 1.466(3) . ?
P1 O1 1.471(3) . ?
P1 F1 1.548(2) . ?
P1 F2 1.557(2) . ?
P1 Na2 3.332(3) 1_455 ?
P2 O3 1.466(3) . ?
P2 O4 1.467(3) . ?
P2 F4 1.555(2) . ?
P2 F3 1.562(3) . ?
P2 Na1 3.350(3) 1_564 ?
P2 Na2 3.414(3) 2_756 ?
Na1 O2 2.316(3) 1_645 ?
Na1 O4 2.350(3) 1_546 ?
Na1 O3 2.392(3) 2_756 ?
Na1 O1 2.400(3) 1_655 ?
Na1 O2 2.436(3) 2_757 ?
Na1 F4 2.847(3) 2_856 ?
Na1 Na2 3.421(3) 2_757 ?
Na1 Na2 3.512(3) . ?
Na1 Na1 3.521(3) 2_847 ?
Na2 O3 2.303(3) 2_756 ?
Na2 O4 2.304(3) 2_766 ?
Na2 O1 2.364(3) 1_655 ?
Na2 F3 2.370(3) . ?
Na2 F2 2.375(3) . ?
Na2 O1 2.424(3) 2_657 ?
Na2 Na2 3.347(4) 2_757 ?

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 P1 O1 121.38(16) . . ?
O2 P1 F1 109.86(16) . . ?
O1 P1 F1 108.68(14) . . ?
O2 P1 F2 109.52(13) . . ?
O1 P1 F2 107.20(14) . . ?
F1 P1 F2 97.54(13) . . ?
O2 P1 Na2 124.76(10) . 1_455 ?
O1 P1 Na2 38.45(10) . 1_455 ?
F1 P1 Na2 72.59(9) . 1_455 ?
F2 P1 Na2 125.16(10) . 1_455 ?
O3 P2 O4 121.87(16) . . ?
O3 P2 F4 108.79(14) . . ?
O4 P2 F4 109.27(14) . . ?
O3 P2 F3 108.53(15) . . ?
O4 P2 F3 108.60(14) . . ?
F4 P2 F3 96.89(13) . . ?
O3 P2 Na1 104.67(13) . 1_564 ?
O4 P2 Na1 37.02(10) . 1_564 ?
F4 P2 Na1 87.59(11) . 1_564 ?
F3 P2 Na1 142.90(11) . 1_564 ?
O3 P2 Na2 31.85(10) . 2_756 ?
O4 P2 Na2 134.58(12) . 2_756 ?
F4 P2 Na2 77.02(10) . 2_756 ?
F3 P2 Na2 115.32(10) . 2_756 ?
Na1 P2 Na2 101.61(7) 1_564 2_756 ?
O2 Na1 O4 93.44(11) 1_645 1_546 ?
O2 Na1 O3 103.66(10) 1_645 2_756 ?
O4 Na1 O3 93.06(11) 1_546 2_756 ?
O2 Na1 O1 174.62(10) 1_645 1_655 ?
O4 Na1 O1 86.96(10) 1_546 1_655 ?
O3 Na1 O1 81.67(9) 2_756 1_655 ?
O2 Na1 O2 84.42(10) 1_645 2_757 ?
O4 Na1 O2 82.86(11) 1_546 2_757 ?
O3 Na1 O2 171.21(10) 2_756 2_757 ?
O1 Na1 O2 90.31(9) 1_655 2_757 ?
O2 Na1 F4 78.47(9) 1_645 2_856 ?
O4 Na1 F4 152.54(9) 1_546 2_856 ?
O3 Na1 F4 114.31(11) 2_756 2_856 ?
O1 Na1 F4 98.76(9) 1_655 2_856 ?
O2 Na1 F4 70.34(10) 2_757 2_856 ?
O2 Na1 P2 71.37(9) 1_645 1_546 ?
O4 Na1 P2 22.08(7) 1_546 1_546 ?
O3 Na1 P2 97.24(9) 2_756 1_546 ?
O1 Na1 P2 109.01(9) 1_655 1_546 ?
O2 Na1 P2 81.90(9) 2_757 1_546 ?
F4 Na1 P2 140.63(7) 2_856 1_546 ?
O2 Na1 Na2 134.48(9) 1_645 2_757 ?
O4 Na1 Na2 42.18(8) 1_546 2_757 ?
O3 Na1 Na2 90.80(9) 2_756 2_757 ?
O1 Na1 Na2 45.11(7) 1_655 2_757 ?
O2 Na1 Na2 80.93(9) 2_757 2_757 ?
F4 Na1 Na2 134.00(7) 2_856 2_757 ?
P2 Na1 Na2 64.04(7) 1_546 2_757 ?
O2 Na1 Na2 143.27(8) 1_645 . ?
O4 Na1 Na2 82.88(8) 1_546 . ?
O3 Na1 Na2 40.61(7) 2_756 . ?
O1 Na1 Na2 42.11(6) 1_655 . ?
O2 Na1 Na2 130.80(9) 2_757 . ?
F4 Na1 Na2 119.09(8) 2_856 . ?
P2 Na1 Na2 100.12(6) 1_546 . ?
Na2 Na1 Na2 57.72(6) 2_757 . ?
O2 Na1 Na1 43.51(7) 1_645 2_847 ?
O4 Na1 Na1 87.33(9) 1_546 2_847 ?
O3 Na1 Na1 147.03(10) 2_756 2_847 ?
O1 Na1 Na1 131.21(9) 1_655 2_847 ?
O2 Na1 Na1 40.91(7) 2_757 2_847 ?
F4 Na1 Na1 68.64(8) 2_856 2_847 ?
P2 Na1 Na1 72.08(7) 1_546 2_847 ?
Na2 Na1 Na1 110.61(8) 2_757 2_847 ?
Na2 Na1 Na1 168.32(7) . 2_847 ?
O3 Na2 O4 168.94(11) 2_756 2_766 ?
O3 Na2 O1 84.36(9) 2_756 1_655 ?
O4 Na2 O1 88.93(10) 2_766 1_655 ?
O3 Na2 F3 84.28(10) 2_756 . ?
O4 Na2 F3 88.92(11) 2_766 . ?
O1 Na2 F3 104.46(10) 1_655 . ?
O3 Na2 F2 103.73(9) 2_756 . ?
O4 Na2 F2 83.90(9) 2_766 . ?
O1 Na2 F2 170.13(10) 1_655 . ?
F3 Na2 F2 82.25(9) . . ?
O3 Na2 O1 101.46(11) 2_756 2_657 ?
O4 Na2 O1 87.44(10) 2_766 2_657 ?
O1 Na2 O1 91.28(10) 1_655 2_657 ?
F3 Na2 O1 163.77(9) . 2_657 ?
F2 Na2 O1 81.64(9) . 2_657 ?
O3 Na2 P1 98.70(8) 2_756 1_655 ?
O4 Na2 P1 72.34(7) 2_766 1_655 ?
O1 Na2 P1 22.77(7) 1_655 1_655 ?
F3 Na2 P1 88.36(7) . 1_655 ?
F2 Na2 P1 154.61(9) . 1_655 ?
O1 Na2 P1 105.53(8) 2_657 1_655 ?
O3 Na2 Na2 94.26(9) 2_756 2_757 ?
O4 Na2 Na2 87.40(9) 2_766 2_757 ?
O1 Na2 Na2 46.37(7) 1_655 2_757 ?
F3 Na2 Na2 150.63(9) . 2_757 ?
F2 Na2 Na2 126.19(9) . 2_757 ?
O1 Na2 Na2 44.91(8) 2_657 2_757 ?
P1 Na2 Na2 62.79(5) 1_655 2_757 ?
O3 Na2 P2 19.63(6) 2_756 2_756 ?
O4 Na2 P2 165.87(8) 2_766 2_756 ?
O1 Na2 P2 103.81(8) 1_655 2_756 ?
F3 Na2 P2 82.09(8) . 2_756 ?
F2 Na2 P2 84.11(7) . 2_756 ?
O1 Na2 P2 98.17(9) 2_657 2_756 ?
P1 Na2 P2 118.00(5) 1_655 2_756 ?
Na2 Na2 P2 105.75(8) 2_757 2_756 ?
O3 Na2 Na1 146.00(9) 2_756 2_757 ?
O4 Na2 Na1 43.23(7) 2_766 2_757 ?
O1 Na2 Na1 94.41(8) 1_655 2_757 ?
F3 Na2 Na1 128.37(9) . 2_757 ?
F2 Na2 Na1 75.71(7) . 2_757 ?
O1 Na2 Na1 44.55(8) 2_657 2_757 ?
P1 Na2 Na1 92.22(6) 1_655 2_757 ?
Na2 Na2 Na1 62.51(7) 2_757 2_757 ?
P2 Na2 Na1 139.23(5) 2_756 2_757 ?
O3 Na2 Na1 42.56(7) 2_756 . ?
O4 Na2 Na1 131.78(8) 2_766 . ?
O1 Na2 Na1 42.90(7) 1_655 . ?
F3 Na2 Na1 103.06(7) . . ?
F2 Na2 Na1 143.44(8) . . ?
O1 Na2 Na1 91.09(8) 2_657 . ?
P1 Na2 Na1 61.74(7) 1_655 . ?
Na2 Na2 Na1 59.77(5) 2_757 . ?
P2 Na2 Na1 61.39(6) 2_756 . ?
Na1 Na2 Na1 122.28(6) 2_757 . ?
P1 F2 Na2 138.73(13) . . ?
P1 O1 Na2 118.78(15) . 1_455 ?
P1 O1 Na1 128.87(14) . 1_455 ?
Na2 O1 Na1 95.00(9) 1_455 1_455 ?
P1 O1 Na2 124.79(14) . 2_657 ?
Na2 O1 Na2 88.72(10) 1_455 2_657 ?
Na1 O1 Na2 90.34(11) 1_455 2_657 ?
P1 O2 Na1 132.41(16) . 1_465 ?
P1 O2 Na1 128.79(15) . 2_757 ?
Na1 O2 Na1 95.58(10) 1_465 2_757 ?
P2 F4 Na1 131.24(14) . 2_856 ?
P2 F3 Na2 159.86(14) . . ?
P2 O4 Na2 143.35(16) . 2_766 ?
P2 O4 Na1 120.90(14) . 1_564 ?
Na2 O4 Na1 94.59(11) 2_766 1_564 ?
P2 O3 Na2 128.52(14) . 2_756 ?
P2 O3 Na1 131.36(16) . 2_756 ?
Na2 O3 Na1 96.83(10) 2_756 2_756 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 P1 F2 Na2 21.0(3) . . . . ?
O1 P1 F2 Na2 -112.5(2) . . . . ?
F1 P1 F2 Na2 135.3(2) . . . . ?
Na2 P1 F2 Na2 -150.77(16) 1_455 . . . ?
O2 P1 O1 Na2 107.80(18) . . . 1_455 ?
F1 P1 O1 Na2 -20.98(18) . . . 1_455 ?
F2 P1 O1 Na2 -125.43(15) . . . 1_455 ?
O2 P1 O1 Na1 -127.42(18) . . . 1_455 ?
F1 P1 O1 Na1 103.81(18) . . . 1_455 ?
F2 P1 O1 Na1 -0.6(2) . . . 1_455 ?
Na2 P1 O1 Na1 124.8(3) 1_455 . . 1_455 ?
O2 P1 O1 Na2 -2.7(2) . . . 2_657 ?
F1 P1 O1 Na2 -131.50(15) . . . 2_657 ?
F2 P1 O1 Na2 124.05(15) . . . 2_657 ?
Na2 P1 O1 Na2 -110.5(2) 1_455 . . 2_657 ?
O1 P1 O2 Na1 -111.0(2) . . . 1_465 ?
F1 P1 O2 Na1 17.3(2) . . . 1_465 ?
F2 P1 O2 Na1 123.29(19) . . . 1_465 ?
Na2 P1 O2 Na1 -64.9(2) 1_455 . . 1_465 ?
O1 P1 O2 Na1 94.4(2) . . . 2_757 ?
F1 P1 O2 Na1 -137.31(17) . . . 2_757 ?
F2 P1 O2 Na1 -31.3(2) . . . 2_757 ?
Na2 P1 O2 Na1 140.54(13) 1_455 . . 2_757 ?
O3 P2 F4 Na1 97.44(19) . . . 2_856 ?
O4 P2 F4 Na1 -37.78(19) . . . 2_856 ?
F3 P2 F4 Na1 -150.27(16) . . . 2_856 ?
Na1 P2 F4 Na1 -7.24(14) 1_564 . . 2_856 ?
Na2 P2 F4 Na1 95.25(15) 2_756 . . 2_856 ?
O3 P2 F3 Na2 65.7(4) . . . . ?
O4 P2 F3 Na2 -159.9(4) . . . . ?
F4 P2 F3 Na2 -46.8(4) . . . . ?
Na1 P2 F3 Na2 -142.0(3) 1_564 . . . ?
Na2 P2 F3 Na2 32.0(4) 2_756 . . . ?
O3 P2 O4 Na2 125.3(2) . . . 2_766 ?
F4 P2 O4 Na2 -106.4(2) . . . 2_766 ?
F3 P2 O4 Na2 -1.8(3) . . . 2_766 ?
Na1 P2 O4 Na2 -163.9(3) 1_564 . . 2_766 ?
Na2 P2 O4 Na2 163.01(16) 2_756 . . 2_766 ?
O3 P2 O4 Na1 -70.8(2) . . . 1_564 ?
F4 P2 O4 Na1 57.48(18) . . . 1_564 ?
F3 P2 O4 Na1 162.06(13) . . . 1_564 ?
Na2 P2 O4 Na1 -33.1(2) 2_756 . . 1_564 ?
O4 P2 O3 Na2 124.44(19) . . . 2_756 ?
F4 P2 O3 Na2 -4.0(2) . . . 2_756 ?
F3 P2 O3 Na2 -108.38(19) . . . 2_756 ?
Na1 P2 O3 Na2 88.44(18) 1_564 . . 2_756 ?
O4 P2 O3 Na1 -30.2(3) . . . 2_756 ?
F4 P2 O3 Na1 -158.64(17) . . . 2_756 ?
F3 P2 O3 Na1 97.0(2) . . . 2_756 ?
Na1 P2 O3 Na1 -66.17(19) 1_564 . . 2_756 ?
Na2 P2 O3 Na1 -154.6(3) 2_756 . . 2_756 ?

_refine_diff_density_max         0.639
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.141


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
