# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 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_exp_002
_database_code_depnum_ccdc_archive 'CCDC 2246554'
loop_
_audit_author_name
_audit_author_address
'Vasyl Kinzhybalo'
;Institute of Low Temperature and Structure Research
Poland
;
_audit_update_record             
;
2024-03-23 deposited with the CCDC.	2024-07-15 downloaded from the CCDC.
;
_audit_creation_date             2024-03-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Na4 O6 P2'
_chemical_formula_sum            'Na4 O6 P2'
_chemical_formula_weight         249.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Na4 P2 O6'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_diffrn_oxdiff_scatteringfactors_ed 'CAP prior to 43.51a'
_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_H-M_alt        'P -3 1 c'
_space_group_name_Hall           '-P 3 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   5.30(15)
_cell_length_b                   5.30(15)
_cell_length_c                   12.0(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     291(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    372
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.8930
_cell_measurement_theta_min      0.1570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.853
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             84
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2332
_diffrn_reflns_av_unetI/netI     0.1213
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1394
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        0.863
_diffrn_reflns_theta_max         0.897
_diffrn_reflns_theta_min         0.120
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix3000 fast'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00  60.00   0.20    0.40    --    0.00   0.00   0.00  600
;
_diffrn_measurement_device       'electron diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy-ED, HyPix3000 fast, electron source at 200keV'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0022911000
_diffrn_orient_matrix_UB_12      -0.0037221000
_diffrn_orient_matrix_UB_13      0.0015211000
_diffrn_orient_matrix_UB_21      -0.0008695000
_diffrn_orient_matrix_UB_22      0.0035036000
_diffrn_orient_matrix_UB_23      0.0011224000
_diffrn_orient_matrix_UB_31      -0.0048931000
_diffrn_orient_matrix_UB_32      -0.0019254000
_diffrn_orient_matrix_UB_33      -0.0009095000
_diffrn_radiation_monochromator  'transmission electron microscope'
_diffrn_radiation_probe          electron
_diffrn_radiation_type           'transmission electron microscope'
_diffrn_radiation_wavelength     0.0251
_diffrn_source                   'transmission electron microscope'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                148
_reflns_number_total             202
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.124
_refine_diff_density_min         -0.120
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       31972(42)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.1011
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0956P)²+0.1159P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2556
_refine_ls_wR_factor_ref         0.2709
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.333333 0.666667 0.1584(5) 0.0223(16) Uani 1 3 d S T P . .
O1 O 0.1013(11) 0.3799(11) 0.1224(4) 0.0299(18) Uani 1 1 d . . . . .
Na1 Na 0.000000 0.000000 0.250000 0.032(3) Uani 1 6 d S T P . .
Na2 Na 0.000000 0.000000 0.000000 0.031(3) Uani 1 6 d S T P . .
Na3 Na -0.333333 0.333333 0.0831(9) 0.040(2) Uani 1 3 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
P1 P1 2.19(4) 4_665 ?
P1 O1 1.46(4) . ?
P1 O1 1.46(4) 3_565 ?
P1 O1 1.46(4) 2_665 ?
P1 Na3 2.89(5) 7_565 ?
O1 Na1 2.36(4) 3 ?
O1 Na1 2.36(4) . ?
O1 Na1 2.36(4) 2 ?
O1 Na2 2.33(4) 2 ?
O1 Na2 2.33(4) 3 ?
O1 Na2 2.33(4) . ?
O1 Na3 2.24(6) . ?
O1 Na3 2.24(6) 3_455 ?
Na1 Na1 0.0000 3 ?
Na1 Na1 0.0000 2 ?
Na2 Na2 0.0000 3 ?
Na2 Na2 0.0000 2 ?
Na2 Na3 3.22(8) 7 ?
Na3 Na3 0.00(2) 3_455 ?

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
P1 P1 Na3 180.0 4_665 7_565 ?
O1 P1 P1 107.1(6) 2_665 4_665 ?
O1 P1 P1 107.1(6) 3_565 4_665 ?
O1 P1 P1 107.1(6) . 4_665 ?
O1 P1 O1 111.7(6) 3_565 2_665 ?
O1 P1 O1 111.7(6) 3_565 . ?
O1 P1 O1 111.7(6) . 2_665 ?
O1 P1 Na3 72.9(6) 2_665 7_565 ?
O1 P1 Na3 72.9(6) 3_565 7_565 ?
O1 P1 Na3 72.9(6) . 7_565 ?
P1 O1 Na1 114.2(12) . 2 ?
P1 O1 Na1 114.2(12) . . ?
P1 O1 Na1 114.2(12) . 3 ?
P1 O1 Na2 142.7(4) . 3 ?
P1 O1 Na2 142.7(4) . . ?
P1 O1 Na2 142.7(4) . 2 ?
P1 O1 Na3 117.4(3) . . ?
P1 O1 Na3 117.4(3) . 3_455 ?
Na1 O1 Na1 0.0 3 2 ?
Na1 O1 Na1 0.0 3 . ?
Na1 O1 Na1 0.0 . 2 ?
Na2 O1 Na1 79.3(18) 2 3 ?
Na2 O1 Na1 79.3(18) . . ?
Na2 O1 Na1 79.3(18) 3 2 ?
Na2 O1 Na1 79.3(18) . 2 ?
Na2 O1 Na1 79.3(18) 3 . ?
Na2 O1 Na1 79.3(18) 3 3 ?
Na2 O1 Na1 79.3(18) . 3 ?
Na2 O1 Na1 79.3(18) 2 . ?
Na2 O1 Na1 79.3(18) 2 2 ?
Na2 O1 Na2 0.0 . 3 ?
Na2 O1 Na2 0.0 3 2 ?
Na2 O1 Na2 0.0 . 2 ?
Na3 O1 Na1 105.0(4) 3_455 . ?
Na3 O1 Na1 105.0(4) . 3 ?
Na3 O1 Na1 105.0(4) 3_455 2 ?
Na3 O1 Na1 105.0(4) 3_455 3 ?
Na3 O1 Na1 105.0(4) . 2 ?
Na3 O1 Na1 105.0(4) . . ?
Na3 O1 Na2 89.6(5) . 2 ?
Na3 O1 Na2 89.6(5) . . ?
Na3 O1 Na2 89.6(5) . 3 ?
Na3 O1 Na2 89.6(5) 3_455 2 ?
Na3 O1 Na2 89.6(5) 3_455 . ?
Na3 O1 Na2 89.6(5) 3_455 3 ?
Na3 O1 Na3 0.0(5) . 3_455 ?
O1 Na1 O1 114.5(10) 2 6 ?
O1 Na1 O1 157.3(4) 3 4 ?
O1 Na1 O1 82.8(14) 3 . ?
O1 Na1 O1 82.8(14) 5 6 ?
O1 Na1 O1 85.0(17) 5 . ?
O1 Na1 O1 114.5(10) 4 . ?
O1 Na1 O1 82.8(14) 6 4 ?
O1 Na1 O1 114.5(10) 5 3 ?
O1 Na1 O1 82.8(14) 2 . ?
O1 Na1 O1 85.0(17) 6 3 ?
O1 Na1 O1 157.3(4) 6 . ?
O1 Na1 O1 85.0(17) 2 4 ?
O1 Na1 O1 157.3(4) 2 5 ?
O1 Na1 O1 82.8(14) 5 4 ?
O1 Na1 O1 82.8(14) 2 3 ?
Na1 Na1 O1 0(10) 2 4 ?
Na1 Na1 O1 0(10) 3 3 ?
Na1 Na1 O1 0(10) 2 2 ?
Na1 Na1 O1 0(10) 3 4 ?
Na1 Na1 O1 0(10) 3 5 ?
Na1 Na1 O1 0(10) 2 6 ?
Na1 Na1 O1 0(10) 2 3 ?
Na1 Na1 O1 0(10) 3 6 ?
Na1 Na1 O1 0(10) 3 2 ?
Na1 Na1 O1 0(10) 2 . ?
Na1 Na1 O1 0(10) 3 . ?
Na1 Na1 O1 0(10) 2 5 ?
Na1 Na1 Na1 0.0 2 3 ?
O1 Na2 O1 84.5(14) 3 2 ?
O1 Na2 O1 84.5(14) 9 8 ?
O1 Na2 O1 180.0 2 8 ?
O1 Na2 O1 95.5(14) . 8 ?
O1 Na2 O1 84.5(14) . 3 ?
O1 Na2 O1 95.5(14) 7 2 ?
O1 Na2 O1 95.5(14) 3 8 ?
O1 Na2 O1 95.5(14) 9 2 ?
O1 Na2 O1 95.5(14) . 9 ?
O1 Na2 O1 84.5(14) 7 8 ?
O1 Na2 O1 180.0(3) 3 9 ?
O1 Na2 O1 95.5(14) 7 3 ?
O1 Na2 O1 84.5(14) . 2 ?
O1 Na2 O1 180.0 . 7 ?
O1 Na2 O1 84.5(14) 7 9 ?
O1 Na2 Na1 50.9(9) . 3 ?
O1 Na2 Na1 50.9(9) 8 7 ?
O1 Na2 Na1 50.9(9) 7 7 ?
O1 Na2 Na1 129.1(9) 7 3 ?
O1 Na2 Na1 50.9(9) 2 2 ?
O1 Na2 Na1 50.9(9) 3 3 ?
O1 Na2 Na1 50.9(9) 9 7 ?
O1 Na2 Na1 129.1(9) 9 3 ?
O1 Na2 Na1 129.1(9) 9 2 ?
O1 Na2 Na1 50.9(9) 2 3 ?
O1 Na2 Na1 129.1(9) . 7 ?
O1 Na2 Na1 129.1(9) 8 3 ?
O1 Na2 Na1 129.1(9) 3 7 ?
O1 Na2 Na1 50.9(9) . 2 ?
O1 Na2 Na1 129.1(9) 2 7 ?
O1 Na2 Na1 129.1(9) 7 2 ?
O1 Na2 Na1 50.9(9) 3 2 ?
O1 Na2 Na1 129.1(9) 8 2 ?
O1 Na2 Na3 135.9(2) . 7 ?
O1 Na2 Na3 67.4(4) 8 7 ?
O1 Na2 Na3 112.6(4) 2 7 ?
O1 Na2 Na3 58.8(14) 3 7 ?
O1 Na2 Na3 121.2(14) 9 7 ?
O1 Na2 Na3 44.1(2) 7 7 ?
Na1 Na2 Na1 0.0 3 2 ?
Na1 Na2 Na1 180.0 2 7 ?
Na1 Na2 Na1 180.0 3 7 ?
Na1 Na2 Na3 108.0(6) 2 7 ?
Na1 Na2 Na3 108.0(6) 3 7 ?
Na1 Na2 Na3 72.0(6) 7 7 ?
Na2 Na2 O1 0.0 3 2 ?
Na2 Na2 O1 0.0 2 3 ?
Na2 Na2 O1 0.0 3 3 ?
Na2 Na2 O1 0.0 2 . ?
Na2 Na2 O1 0.0 2 8 ?
Na2 Na2 O1 0.0 3 9 ?
Na2 Na2 O1 0.0 2 7 ?
Na2 Na2 O1 0.0 2 9 ?
Na2 Na2 O1 0.0 3 . ?
Na2 Na2 O1 0.0 3 7 ?
Na2 Na2 O1 0.0 3 8 ?
Na2 Na2 O1 0.0 2 2 ?
Na2 Na2 Na1 0.0 3 7 ?
Na2 Na2 Na1 0.0 3 3 ?
Na2 Na2 Na1 0.0 2 2 ?
Na2 Na2 Na1 0.0 2 7 ?
Na2 Na2 Na1 0.0 2 3 ?
Na2 Na2 Na1 0.0 3 2 ?
Na2 Na2 Na2 0.0 3 2 ?
Na2 Na2 Na3 0.0 2 7 ?
Na2 Na2 Na3 0.0 3 7 ?
P1 Na3 Na2 72.0(6) 7_565 2 ?
P1 Na3 Na2 72.0(6) 7_565 1_455 ?
P1 Na3 Na2 72.0(6) 7_565 1_565 ?
P1 Na3 Na2 72.0(6) 7_565 3 ?
O1 Na3 P1 102.1(5) 3_455 7_565 ?
O1 Na3 P1 102.1(5) . 7_565 ?
O1 Na3 P1 102.1(5) 2_565 7_565 ?
O1 Na3 O1 115.7(3) 3_455 2_565 ?
O1 Na3 O1 115.7(3) . 3_455 ?
O1 Na3 O1 115.7(3) . 2_565 ?
O1 Na3 Na2 88.5(3) 3_455 2 ?
O1 Na3 Na2 46.3(6) 3_455 1_455 ?
O1 Na3 Na2 155.74(18) 2_565 2 ?
O1 Na3 Na2 155.74(18) 2_565 3 ?
O1 Na3 Na2 88.5(3) 2_565 1_455 ?
O1 Na3 Na2 88.5(3) . 1_565 ?
O1 Na3 Na2 46.3(6) . 2 ?
O1 Na3 Na2 155.74(17) 3_455 1_565 ?
O1 Na3 Na2 46.3(6) 2_565 1_565 ?
O1 Na3 Na2 155.74(17) . 1_455 ?
O1 Na3 Na2 46.3(6) . 3 ?
O1 Na3 Na2 88.5(3) 3_455 3 ?
Na2 Na3 Na2 110.9(5) 2 1_455 ?
Na2 Na3 Na2 0.0 2 3 ?
Na2 Na3 Na2 110.9(5) 1_455 1_565 ?
Na2 Na3 Na2 110.9(5) 2 1_565 ?
Na2 Na3 Na2 110.9(5) 3 1_565 ?
Na2 Na3 Na2 110.9(5) 3 1_455 ?
Na3 Na3 P1 90(10) 3_455 7_565 ?
Na3 Na3 O1 13(10) 3_455 . ?
Na3 Na3 O1 114(10) 3_455 3_455 ?
Na3 Na3 O1 125(10) 3_455 2_565 ?
Na3 Na3 Na2 35(10) 3_455 2 ?
Na3 Na3 Na2 35(10) 3_455 3 ?
Na3 Na3 Na2 145(10) 3_455 1_455 ?
Na3 Na3 Na2 90(10) 3_455 1_565 ?

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
P1 P1 O1 Na1 -28.5(8) 4_665 . . . ?
P1 P1 O1 Na1 -28.5(8) 4_665 . . 2 ?
P1 P1 O1 Na1 -28.5(8) 4_665 . . 3 ?
P1 P1 O1 Na2 -133.1(10) 4_665 . . 2 ?
P1 P1 O1 Na2 -133.1(10) 4_665 . . 3 ?
P1 P1 O1 Na2 -133.1(10) 4_665 . . . ?
P1 P1 O1 Na3 95.0(5) 4_665 . . 3_455 ?
P1 P1 O1 Na3 95.0(5) 4_665 . . . ?
O1 P1 O1 Na1 -145.5(4) 3_565 . . 2 ?
O1 P1 O1 Na1 88.5(15) 2_665 . . . ?
O1 P1 O1 Na1 -145.5(4) 3_565 . . . ?
O1 P1 O1 Na1 -145.5(4) 3_565 . . 3 ?
O1 P1 O1 Na1 88.5(15) 2_665 . . 3 ?
O1 P1 O1 Na1 88.5(15) 2_665 . . 2 ?
O1 P1 O1 Na2 109.8(16) 3_565 . . . ?
O1 P1 O1 Na2 -16.1(9) 2_665 . . 3 ?
O1 P1 O1 Na2 -16.1(9) 2_665 . . . ?
O1 P1 O1 Na2 109.8(16) 3_565 . . 3 ?
O1 P1 O1 Na2 109.8(16) 3_565 . . 2 ?
O1 P1 O1 Na2 -16.1(9) 2_665 . . 2 ?
O1 P1 O1 Na3 -22.0(9) 3_565 . . 3_455 ?
O1 P1 O1 Na3 -22.0(9) 3_565 . . . ?
O1 P1 O1 Na3 -147.9(9) 2_665 . . 3_455 ?
O1 P1 O1 Na3 -147.9(9) 2_665 . . . ?
Na3 P1 O1 Na1 151.5(8) 7_565 . . 3 ?
Na3 P1 O1 Na1 151.5(8) 7_565 . . 2 ?
Na3 P1 O1 Na1 151.5(8) 7_565 . . . ?
Na3 P1 O1 Na2 46.9(10) 7_565 . . 2 ?
Na3 P1 O1 Na2 46.9(10) 7_565 . . 3 ?
Na3 P1 O1 Na2 46.9(10) 7_565 . . . ?
Na3 P1 O1 Na3 -85.0(5) 7_565 . . 3_455 ?
Na3 P1 O1 Na3 -85.0(5) 7_565 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 1.777
_oxdiff_exptl_absorpt_empirical_full_min 0.669
####################################################################### 
# 
# 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_na4hipa
_database_code_depnum_ccdc_archive 'CCDC 2246556'
loop_
_audit_author_name
_audit_author_address
'Vasyl Kinzhybalo'
;Institute of Low Temperature and Structure Research
Poland
;
_audit_update_record             
;
2024-03-25 deposited with the CCDC.	2024-07-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'O6 P2, 10(H2 O), 4(Na)'
_chemical_formula_sum            'H20 Na4 O16 P2'
_chemical_formula_weight         430.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 '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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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                   16.946(2)
_cell_length_b                   6.9461(10)
_cell_length_c                   14.360(2)
_cell_angle_alpha                90
_cell_angle_beta                 115.11(2)
_cell_angle_gamma                90
_cell_volume                     1530.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7310
_cell_measurement_theta_min      4.64
_cell_measurement_theta_max      38.49

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_F_000             888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.475
_shelx_estimated_absorpt_T_min   0.855
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction, Xcalibur PX, Onyx'
_diffrn_detector_area_resol_mean 8.1956
_diffrn_measurement_method       'omega and phi scans'
_diffrn_reflns_number            9719
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.653
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2221
_reflns_number_gt                1956
_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       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_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)+(0.0366P)²+0.2107P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2221
_refine_ls_number_parameters     140
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0203
_refine_ls_wR_factor_ref         0.0595
_refine_ls_wR_factor_gt          0.0581
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_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 0.44729(2) 0.27634(3) 0.17195(2) 0.00582(7) Uani 1 1 d . . . . .
Na1 Na 0.75747(3) 0.80055(6) 0.38948(3) 0.01132(10) Uani 1 1 d . . . . .
Na2 Na 0.61547(3) 0.57693(5) 0.19194(3) 0.00963(9) Uani 1 1 d . . . . .
O1 O 0.36202(4) 0.30547(10) 0.18242(5) 0.00889(14) Uani 1 1 d . . . . .
O2 O 0.47032(4) 0.45467(9) 0.12569(5) 0.00873(14) Uani 1 1 d . . . . .
O3 O 0.44709(5) 0.09322(9) 0.11200(5) 0.00959(14) Uani 1 1 d . . . . .
O1W O 0.90001(5) 0.86698(11) 0.44595(6) 0.01147(14) Uani 1 1 d . . . . .
H1W H 0.9183(11) 0.930(2) 0.5008(14) 0.039(5) Uiso 1 1 d . . . . .
H2W H 0.9434(12) 0.829(2) 0.4410(13) 0.034(4) Uiso 1 1 d . . . . .
O2W O 0.76082(5) 0.51188(11) 0.48203(6) 0.01211(15) Uani 1 1 d . . . . .
H3W H 0.7292(11) 0.436(2) 0.4391(13) 0.026(4) Uiso 1 1 d . . . . .
H4W H 0.8081(13) 0.454(2) 0.5126(14) 0.039(5) Uiso 1 1 d . . . . .
O3W O 0.60691(5) 0.76390(10) 0.32281(6) 0.01060(14) Uani 1 1 d . . . . .
H5W H 0.5871(11) 0.870(2) 0.3386(12) 0.033(4) Uiso 1 1 d . . . . .
H6W H 0.5849(11) 0.670(2) 0.3438(12) 0.034(4) Uiso 1 1 d . . . . .
O4W O 0.76966(5) 0.57541(11) 0.24988(6) 0.01176(15) Uani 1 1 d . . . . .
H7W H 0.7945(11) 0.648(2) 0.2278(13) 0.035(4) Uiso 1 1 d . . . . .
H8W H 0.8073(11) 0.510(2) 0.2967(13) 0.029(4) Uiso 1 1 d . . . . .
O5W O 0.58477(5) 0.87403(11) 0.09959(6) 0.01166(15) Uani 1 1 d . . . . .
H9W H 0.5751(10) 0.885(2) 0.0366(13) 0.031(4) Uiso 1 1 d . . . . .
H10W H 0.5450(12) 0.932(2) 0.1058(13) 0.037(5) Uiso 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




Na1 Na2 3.2337(9) . yes
Na1 Na1 3.3637(9) 7_666 yes
Na1 Na2 3.4388(6) 4_655 yes
Na2 Na1 3.4387(7) 4_645 yes
Na1 O1W 2.2455(9) . yes
Na1 O3W 2.3276(9) . yes
Na1 O2W 2.3839(9) 7_666 yes
Na1 O2W 2.3929(9) . yes
Na1 O4W 2.6189(9) . yes
Na1 O4W 2.6609(9) 4_655 yes
Na2 O3W 2.3390(9) . yes
Na2 O4W 2.3822(9) . yes
Na2 O1W 2.3824(9) 4_645 yes
Na2 O2 2.3854(9) . yes
Na2 O5W 2.3880(9) . yes
Na2 O1 2.5243(8) 2_655 yes
P1 P1 2.1949(8) 2_655 yes
P1 O1 1.5283(7) . yes
P1 O2 1.5323(7) . yes
P1 O3 1.5351(7) . yes
O1 Na2 2.5243(8) 2_655 ?
O1W Na2 2.3824(9) 4_655 ?
O1W H1W 0.837(18) . ?
O1W H2W 0.812(19) . ?
O2W Na1 2.3840(9) 7_666 ?
O2W H3W 0.813(17) . ?
O2W H4W 0.836(19) . ?
O3W H5W 0.878(17) . ?
O3W H6W 0.866(17) . ?
O4W Na1 2.6609(9) 4_645 ?
O4W H7W 0.802(18) . ?
O4W H8W 0.838(17) . ?
O5W H9W 0.852(17) . ?
O5W H10W 0.821(18) . ?

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

O1 P1 P1 107.06(3) . 2_655 yes
O2 P1 P1 101.31(3) . 2_655 yes
O3 P1 P1 112.33(3) . 2_655 yes
O1 P1 O2 111.16(4) . . yes
O1 P1 O3 112.81(4) . . yes
O2 P1 O3 111.53(4) . . yes
O1 P1 Na2 46.22(3) . 2_655 ?
O2 P1 Na2 87.20(3) . 2_655 ?
O3 P1 Na2 157.52(3) . 2_655 ?
P1 P1 Na2 74.018(15) 2_655 2_655 ?
O1 P1 Na2 134.01(3) . . ?
O2 P1 Na2 36.13(3) . . ?
O3 P1 Na2 110.72(3) . . ?
P1 P1 Na2 68.216(17) 2_655 . ?
Na2 P1 Na2 91.724(18) 2_655 . ?
O1W Na1 O3W 173.90(3) . . ?
O1W Na1 O2W 94.67(4) . 7_666 ?
O3W Na1 O2W 84.16(3) . 7_666 ?
O1W Na1 O2W 101.73(3) . . ?
O3W Na1 O2W 84.28(3) . . ?
O2W Na1 O2W 90.48(3) 7_666 . ?
O1W Na1 O4W 88.68(3) . . ?
O3W Na1 O4W 92.79(3) . . ?
O2W Na1 O4W 175.71(3) 7_666 . ?
O2W Na1 O4W 86.20(3) . . ?
O1W Na1 O4W 86.57(3) . 4_655 ?
O3W Na1 O4W 87.69(3) . 4_655 ?
O2W Na1 O4W 98.75(3) 7_666 4_655 ?
O2W Na1 O4W 167.09(3) . 4_655 ?
O4W Na1 O4W 84.107(17) . 4_655 ?
O1W Na1 Na2 134.55(3) . . ?
O3W Na1 Na2 46.28(2) . . ?
O2W Na1 Na2 130.44(3) 7_666 . ?
O2W Na1 Na2 85.30(3) . . ?
O4W Na1 Na2 46.59(2) . . ?
O4W Na1 Na2 81.84(3) 4_655 . ?
O1W Na1 Na1 101.67(3) . 7_666 ?
O3W Na1 Na1 81.78(3) . 7_666 ?
O2W Na1 Na1 45.35(2) 7_666 7_666 ?
O2W Na1 Na1 45.13(2) . 7_666 ?
O4W Na1 Na1 131.27(3) . 7_666 ?
O4W Na1 Na1 143.25(3) 4_655 7_666 ?
Na2 Na1 Na1 113.67(2) . 7_666 ?
O1W Na1 Na2 43.56(2) . 4_655 ?
O3W Na1 Na2 131.02(3) . 4_655 ?
O2W Na1 Na2 105.30(3) 7_666 4_655 ?
O2W Na1 Na2 141.81(3) . 4_655 ?
O4W Na1 Na2 78.98(2) . 4_655 ?
O4W Na1 Na2 43.70(2) 4_655 4_655 ?
Na2 Na1 Na2 108.066(16) . 4_655 ?
Na1 Na1 Na2 138.26(2) 7_666 4_655 ?
O1W Na1 H1W 17.1(4) . . ?
O3W Na1 H1W 161.4(4) . . ?
O2W Na1 H1W 77.7(4) 7_666 . ?
O2W Na1 H1W 99.9(4) . . ?
O4W Na1 H1W 105.5(4) . . ?
O4W Na1 H1W 90.9(4) 4_655 . ?
Na2 Na1 H1W 151.6(4) . . ?
Na1 Na1 H1W 88.4(4) 7_666 . ?
Na2 Na1 H1W 52.2(4) 4_655 . ?
O3W Na2 O4W 98.90(3) . . ?
O3W Na2 O1W 170.13(3) . 4_645 ?
O4W Na2 O1W 90.30(3) . 4_645 ?
O3W Na2 O2 96.49(3) . . ?
O4W Na2 O2 158.48(3) . . ?
O1W Na2 O2 73.70(3) 4_645 . ?
O3W Na2 O5W 83.87(3) . . ?
O4W Na2 O5W 98.39(3) . . ?
O1W Na2 O5W 98.41(3) 4_645 . ?
O2 Na2 O5W 98.13(3) . . ?
O3W Na2 O1 83.26(3) . 2_655 ?
O4W Na2 O1 86.35(3) . 2_655 ?
O1W Na2 O1 93.83(3) 4_645 2_655 ?
O2 Na2 O1 80.60(3) . 2_655 ?
O5W Na2 O1 166.83(3) . 2_655 ?
O3W Na2 Na1 45.99(2) . . ?
O4W Na2 Na1 52.99(3) . . ?
O1W Na2 Na1 143.29(3) 4_645 . ?
O2 Na2 Na1 141.11(3) . . ?
O5W Na2 Na1 88.72(3) . . ?
O1 Na2 Na1 84.34(2) 2_655 . ?
O3W Na2 P1 74.47(2) . 2_655 ?
O4W Na2 P1 111.63(3) . 2_655 ?
O1W Na2 P1 98.87(3) 4_645 2_655 ?
O2 Na2 P1 58.56(2) . 2_655 ?
O5W Na2 P1 145.06(2) . 2_655 ?
O1 Na2 P1 25.919(17) 2_655 2_655 ?
Na1 Na2 P1 95.191(17) . 2_655 ?
O3W Na2 Na1 147.61(3) . 4_645 ?
O4W Na2 Na1 50.51(2) . 4_645 ?
O1W Na2 Na1 40.50(2) 4_645 4_645 ?
O2 Na2 Na1 110.74(2) . 4_645 ?
O5W Na2 Na1 108.30(3) . 4_645 ?
O1 Na2 Na1 84.23(2) 2_655 4_645 ?
Na1 Na2 Na1 103.074(17) . 4_645 ?
P1 Na2 Na1 104.577(17) 2_655 4_645 ?
O3W Na2 P1 94.15(3) . . ?
O4W Na2 P1 140.57(2) . . ?
O1W Na2 P1 76.37(3) 4_645 . ?
O2 Na2 P1 22.258(17) . . ?
O5W Na2 P1 119.99(3) . . ?
O1 Na2 P1 58.37(2) 2_655 . ?
Na1 Na2 P1 130.205(18) . . ?
P1 Na2 P1 37.766(14) 2_655 . ?
Na1 Na2 P1 104.389(16) 4_645 . ?
O3W Na2 H6W 20.0(4) . . ?
O4W Na2 H6W 107.2(4) . . ?
O1W Na2 H6W 151.9(4) 4_645 . ?
O2 Na2 H6W 83.2(4) . . ?
O5W Na2 H6W 100.5(4) . . ?
O1 Na2 H6W 66.4(4) 2_655 . ?
Na1 Na2 H6W 57.9(4) . . ?
P1 Na2 H6W 54.6(4) 2_655 . ?
Na1 Na2 H6W 145.3(4) 4_645 . ?
P1 Na2 H6W 76.3(4) . . ?
P1 O1 Na2 107.87(4) . 2_655 ?
P1 O2 Na2 121.61(4) . . ?
Na1 O1W Na2 95.94(3) . 4_655 ?
Na1 O1W H1W 111.0(12) . . ?
Na2 O1W H1W 109.2(11) 4_655 . ?
Na1 O1W H2W 141.0(12) . . ?
Na2 O1W H2W 84.9(12) 4_655 . ?
H1W O1W H2W 105.3(16) . . ?
Na1 O2W Na1 89.52(3) 7_666 . ?
Na1 O2W H3W 132.7(11) 7_666 . ?
Na1 O2W H3W 105.4(11) . . ?
Na1 O2W H4W 105.6(12) 7_666 . ?
Na1 O2W H4W 119.2(12) . . ?
H3W O2W H4W 105.2(16) . . ?
Na1 O3W Na2 87.73(3) . . ?
Na1 O3W H5W 105.9(11) . . ?
Na2 O3W H5W 146.5(10) . . ?
Na1 O3W H6W 119.8(11) . . ?
Na2 O3W H6W 92.6(10) . . ?
H5W O3W H6W 105.8(15) . . ?
Na2 O4W Na1 80.42(3) . . ?
Na2 O4W Na1 85.79(3) . 4_645 ?
Na1 O4W Na1 163.65(3) . 4_645 ?
Na2 O4W H7W 122.8(12) . . ?
Na1 O4W H7W 98.9(11) . . ?
Na1 O4W H7W 96.0(11) 4_645 . ?
Na2 O4W H8W 129.1(11) . . ?
Na1 O4W H8W 89.5(11) . . ?
Na1 O4W H8W 92.5(11) 4_645 . ?
H7W O4W H8W 108.0(16) . . ?
Na2 O5W H9W 124.6(11) . . ?
Na2 O5W H10W 110.9(12) . . ?
H9W O5W H10W 105.9(15) . . ?

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 O1 Na2 -63.66(5) . . . 2_655 ?
O3 P1 O1 Na2 170.20(3) . . . 2_655 ?
P1 P1 O1 Na2 46.13(3) 2_655 . . 2_655 ?
Na2 P1 O1 Na2 -29.78(5) . . . 2_655 ?
O1 P1 O2 Na2 137.16(4) . . . . ?
O3 P1 O2 Na2 -96.00(5) . . . . ?
P1 P1 O2 Na2 23.69(5) 2_655 . . . ?
Na2 P1 O2 Na2 96.78(4) 2_655 . . . ?
O2W Na1 O1W Na2 -107.35(3) 7_666 . . 4_655 ?
O2W Na1 O1W Na2 161.19(3) . . . 4_655 ?
O4W Na1 O1W Na2 75.34(3) . . . 4_655 ?
O4W Na1 O1W Na2 -8.84(3) 4_655 . . 4_655 ?
Na2 Na1 O1W Na2 66.19(4) . . . 4_655 ?
Na1 Na1 O1W Na2 -152.67(2) 7_666 . . 4_655 ?
O1 P1 P1 O1 -164.08(6) . . 2_655 2_655 yes
O2 P1 P1 O1 -47.56(4) . . 2_655 2_655 yes
O3 P1 P1 O1 71.56(4) . . 2_655 2_655 yes
O1 P1 P1 O2 -47.56(4) . . 2_655 2_655 yes
O2 P1 P1 O2 68.95(6) . . 2_655 2_655 yes
O3 P1 P1 O2 -171.92(4) . . 2_655 2_655 yes
O1 P1 P1 O3 71.56(4) . . 2_655 2_655 yes
O2 P1 P1 O3 -171.92(4) . . 2_655 2_655 yes
O3 P1 P1 O3 -52.80(6) . . 2_655 2_655 yes

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H2W O2 0.812(19) 2.237(17) 2.8594(11) 133.7(15) 4_655
O1W H1W O2 0.837(18) 1.815(18) 2.6470(11) 172.5(17) 8_566
O2W H3W O1 0.813(17) 1.993(17) 2.7917(12) 167.1(15) 2_655
O2W H4W O3 0.836(19) 2.200(19) 2.9967(13) 159.3(16) 8_556
O3W H5W O3 0.878(17) 1.896(17) 2.7701(10) 173.7(15) 2_665
O3W H6W O2 0.866(17) 1.912(17) 2.7740(10) 173.5(15) 2_655
O4W H7W O1 0.802(18) 1.889(18) 2.6886(11) 175.0(17) 3
O4W H8W O5W 0.838(17) 2.035(17) 2.8616(12) 168.7(15) 4_645
O5W H9W O3 0.852(17) 2.009(17) 2.8606(11) 179.0(16) 5_665
O5W H10W O3 0.821(18) 2.036(19) 2.8542(11) 174.7(16) 1_565

_refine_diff_density_max         0.319
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.057



####################################################################### 
# 
# 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_Na4P2O6
_database_code_depnum_ccdc_archive 'CCDC 2246555'
loop_
_audit_author_name
_audit_author_address
'Vasyl Kinzhybalo'
;Institute of Low Temperature and Structure Research
Poland
;
_audit_update_record             
;
2024-03-23 deposited with the CCDC.	2024-07-15 downloaded from the CCDC.
;

_pd_block_id                     Na4P2O6

_audit_creation_date             '2/25/2023 11:44:16 PM'
_audit_creation_method           'Generated by HighScore Plus 5.1.1'

_chemical_formula_moiety         'Na4 O6 P2'
_chemical_formula_weight         249.90
_chemical_formula_sum            
;
Na4 O6 P2
;


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

_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_pref_orient_corr     'March/Dollase Model'
_xact_pref_orient_vector_h       0.00000000
_xact_pref_orient_vector_k       0.00000000
_xact_pref_orient_vector_l       1.00000000
_xact_pref_orient_param          1.000000
_xact_scale_factor               0.0255(1)
_xact_cagliotti_U                0.058(2)
_xact_cagliotti_V                -0.009(1)
_xact_cagliotti_W                0.0177(3)
_xact_shape_param_1              0.824(3)
_xact_shape_param_2              0.000000
_xact_shape_param_3              0.000000
_xact_asym_param_1               0.0243(8)
_xact_asym_param_2               0.0268(8)
_cell_length_a                   5.48954(4)
_cell_length_b                   5.48954(4)
_cell_length_c                   12.19461(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     318.252(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    295
_diffrn_ambient_temperature      295
_space_group_crystal_system      trigonal
_exptl_crystal_density_diffrn    2.60746368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             244.00000000

_diffrn_measurement_device_type  'PANalytical XPertPro powder diffractometer'
_symmetry_space_group_name_H-M   'P -3 1 c'
_space_group_name_Hall           '-P 3 2c'
_symmetry_Int_Tables_number      163


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_thermal_displace_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
P1 P 0.333333 0.666667 0.15960(4) 0.0180(2) Uiso 1.000000 4 f d
Na1 Na 0.000000 0.000000 0.250000 0.0186(7) Uiso 1.000000 2 a d
Na2 Na 0.000000 0.000000 0.000000 0.0162(7) Uiso 1.000000 2 b d
Na3 Na -0.333333 0.333333 0.08122(4) 0.0226(3) Uiso 1.000000 4 f d
O1 O 0.0946(1) 0.3792(1) 0.12188(7) 0.0095(2) Uiso 1.000000 12 i d

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 O1 . . 1.5334(5) no
Na1 O1 . . 2.4419(7) no
Na2 O1 . . 2.3939(7) no
Na3 O1 . . 2.2883(6) no
P1 P1 . 4_665 2.2048(7) no
Na1 O1 . 5 2.4419(6) no
Na1 O1 . 4 2.4419(7) no
Na1 O1 . 6 2.4419(7) no
Na1 O1 . 3 2.4419(7) no
Na1 O1 . 2 2.4419(6) no
Na2 O1 . 3 2.3939(7) no
Na2 O1 . 2 2.3939(6) no
Na2 O1 . 7 2.3939(7) no
Na2 O1 . 9 2.3939(7) no
Na2 O1 . 8 2.3939(6) no
Na3 O1 . 3_455 2.2883(4) no
Na3 O1 . 2_565 2.2883(7) no
Na3 O1 . 9 2.8764(9) no
Na3 O1 . 8_455 2.8764(9) no
Na3 O1 . 7_565 2.8764(9) no
P1 O1 . 2_665 1.5334(6) no
P1 O1 . 3_565 1.5334(7) no
Na1 Na2 . . 3.0487(0) no
Na1 Na3 . 1_655 3.7791(3) no
Na1 Na3 . 4 3.7790(3) no
Na1 Na3 . 4_655 3.7791(3) no
Na1 Na2 . 4 3.0487(0) no
Na1 Na3 . 4_545 3.7791(3) no
Na1 Na3 . 1_545 3.7791(3) no
Na2 Na3 . 1_655 3.3205(1) no
Na2 Na3 . . 3.3205(1) no
Na2 Na3 . 7_565 3.3205(1) no
Na2 Na3 . 7_455 3.3205(1) no
Na2 Na3 . 7 3.3205(1) no
Na2 Na3 . 1_545 3.3205(1) no
Na1 Na3 . . 3.7790(3) no
Na3 Na3 . 7_465 3.7375(4) no
Na3 Na3 . 7_565 3.7375(4) no
Na3 Na3 . 7_455 3.7375(4) no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 P1 O1 4_665 . . 107.46(3) no
P1 P1 O1 4_665 . 3_565 107.46(3) no
P1 P1 O1 4_665 . 2_665 107.46(3) no
O1 P1 O1 . . 3_565 111.41(3) no
O1 P1 O1 3_565 . 2_665 111.41(3) no
O1 P1 O1 2_665 . . 111.41(3) no

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 P1 P1 O1 . . 4_665 5 41.77(4) no
O1 P1 P1 O1 . . 4_665 4_665 161.77(4) no
O1 P1 P1 O1 . . 4_665 6_565 -78.23(4) no
O1 P1 P1 O1 3_565 . 4_665 5 161.77(4) no
O1 P1 P1 O1 3_565 . 4_665 4_665 -78.23(4) no
O1 P1 P1 O1 3_565 . 4_665 6_565 41.77(4) no
O1 P1 P1 O1 2_665 . 4_665 5 -78.23(4) no
O1 P1 P1 O1 2_665 . 4_665 4_665 41.77(4) no
O1 P1 P1 O1 2_665 . 4_665 6_565 161.77(4) no

_refine_ls_R_I_factor            0.01653488
