# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_934_auto
_database_code_depnum_ccdc_archive 'CCDC 2307797'
loop_
_audit_author_name
_audit_author_address
'Lingli Wu'
;UCAS
China
;
_audit_update_record             
;
2023-11-14 deposited with the CCDC.	2024-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H N Na O P'
_chemical_formula_weight         84.98

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   5.78050(10)
_cell_length_b                   5.78050(10)
_cell_length_c                   6.02650(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     174.392(7)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.427
_exptl_crystal_F_000             126
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    9.457
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3022
_diffrn_reflns_av_unetI/netI     0.0107
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         8.859
_diffrn_reflns_theta_max         76.178
_diffrn_reflns_theta_full        67.684
_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 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             253
_reflns_number_gt                246
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.807
_reflns_Friedel_fraction_max     0.983
_reflns_Friedel_fraction_full    0.978

_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (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)+(0.0482P)²+0.0643P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 109 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.079(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         253
_refine_ls_number_parameters     20
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0686
_refine_ls_wR_factor_gt          0.0685
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_restrained_S_all      1.144
_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
P001 P 0.666667 0.333333 0.3811(3) 0.0133(4) Uani 1 3 d S T P . .
Na02 Na 1.000000 1.000000 0.5713(3) 0.0204(7) Uani 1 3 d S T P . .
O003 O 0.7737(4) 0.6233(4) 0.3230(4) 0.0177(6) Uani 1 1 d . . . . .
N004 N 0.666667 0.333333 0.6762(10) 0.0149(10) Uani 1 3 d S T P . .
H00C H 0.529643 0.348428 0.725456 0.018 Uiso 0.3333 1 calc R U P A -1
H00B H 0.818785 0.470357 0.725456 0.018 Uiso 0.3333 1 calc R U P A -1
H00A H 0.651572 0.181215 0.725456 0.018 Uiso 0.3333 1 calc R U P A -1


_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
P001 O003 1.509(2) 3_665 ?
P001 O003 1.509(2) 2_655 ?
P001 O003 1.509(2) . ?
P001 N004 1.779(6) . ?
Na02 O003 2.417(3) . ?
Na02 O003 2.417(3) 3_675 ?
Na02 O003 2.417(3) 2_765 ?
Na02 O003 2.430(2) 4_775 ?
Na02 O003 2.430(2) 6_655 ?
Na02 O003 2.430(2) 5_565 ?
Na02 Na02 3.01323(5) 4_774 ?
Na02 Na02 3.01327(5) 4_775 ?
N004 H00C 0.8900 . ?
N004 H00B 0.8900 . ?
N004 H00A 0.8900 . ?

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
O003 P001 O003 114.79(8) 3_665 2_655 ?
O003 P001 O003 114.79(8) 3_665 . ?
O003 P001 O003 114.79(8) 2_655 . ?
O003 P001 N004 103.42(11) 3_665 . ?
O003 P001 N004 103.42(11) 2_655 . ?
O003 P001 N004 103.42(11) . . ?
O003 Na02 O003 85.71(9) . 3_675 ?
O003 Na02 O003 85.71(9) . 2_765 ?
O003 Na02 O003 85.71(9) 3_675 2_765 ?
O003 Na02 O003 179.62(11) . 4_775 ?
O003 Na02 O003 94.57(5) 3_675 4_775 ?
O003 Na02 O003 94.57(5) 2_765 4_775 ?
O003 Na02 O003 94.57(5) . 6_655 ?
O003 Na02 O003 179.62(11) 3_675 6_655 ?
O003 Na02 O003 94.57(5) 2_765 6_655 ?
O003 Na02 O003 85.15(10) 4_775 6_655 ?
O003 Na02 O003 94.57(5) . 5_565 ?
O003 Na02 O003 94.57(5) 3_675 5_565 ?
O003 Na02 O003 179.62(11) 2_765 5_565 ?
O003 Na02 O003 85.15(10) 4_775 5_565 ?
O003 Na02 O003 85.15(10) 6_655 5_565 ?
O003 Na02 Na02 51.75(6) . 4_774 ?
O003 Na02 Na02 51.75(6) 3_675 4_774 ?
O003 Na02 Na02 51.75(6) 2_765 4_774 ?
O003 Na02 Na02 128.62(7) 4_775 4_774 ?
O003 Na02 Na02 128.63(7) 6_655 4_774 ?
O003 Na02 Na02 128.62(7) 5_565 4_774 ?
O003 Na02 Na02 128.25(6) . 4_775 ?
O003 Na02 Na02 128.25(6) 3_675 4_775 ?
O003 Na02 Na02 128.25(6) 2_765 4_775 ?
O003 Na02 Na02 51.37(7) 4_775 4_775 ?
O003 Na02 Na02 51.38(7) 6_655 4_775 ?
O003 Na02 Na02 51.38(7) 5_565 4_775 ?
Na02 Na02 Na02 180.0 4_774 4_775 ?
P001 O003 Na02 126.40(15) . . ?
P001 O003 Na02 151.41(15) . 4_774 ?
Na02 O003 Na02 76.87(6) . 4_774 ?
P001 N004 H00C 109.5 . . ?
P001 N004 H00B 109.5 . . ?
H00C N004 H00B 109.5 . . ?
P001 N004 H00A 109.5 . . ?
H00C N004 H00A 109.5 . . ?
H00B N004 H00A 109.5 . . ?

_refine_diff_density_max         0.238
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.084



