# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2334821'
loop_
_audit_author_name
_audit_author_address
'Qiuyuan Feng'
;Xingjiang Normal University
China
;
_audit_update_record             
;
2024-02-23 deposited with the CCDC.	2024-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Na V Se O5'
_chemical_formula_weight         232.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c  '

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'
'-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                   18.234(3)
_cell_length_b                   3.8381(6)
_cell_length_c                   12.416(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.421(7)
_cell_angle_gamma                90.00
_cell_volume                     803.2(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1253
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.41

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.852
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864
_exptl_absorpt_coefficient_mu    11.542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.157
_exptl_absorpt_correction_T_max  0.260
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6766
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         27.52
_reflns_number_total             910
_reflns_number_gt                765
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_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)+(0.0206P)²+9.0299P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         910
_refine_ls_number_parameters     73
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0698
_refine_ls_wR_factor_gt          0.0652
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.92232(3) 0.20849(13) 0.38965(4) 0.00934(15) Uani 1 1 d . . .
V1 V 0.90913(5) 0.5725(2) 0.13493(7) 0.0093(2) Uani 1 1 d . . .
Na1 Na 0.73675(15) 0.0857(7) 0.1272(2) 0.0229(6) Uani 1 1 d . . .
O1 O 0.9242(2) -0.0046(10) 0.1388(3) 0.0132(8) Uani 1 1 d . . .
O2 O 0.9501(2) 0.4997(9) 0.3036(3) 0.0109(8) Uani 1 1 d . . .
O3 O 0.8139(2) 0.5350(10) 0.0981(3) 0.0161(8) Uani 1 1 d . . .
O4 O 0.9138(2) 0.5246(10) 0.4850(3) 0.0130(8) Uani 1 1 d . . .
O5 O 0.8278(2) 0.1307(10) 0.3147(3) 0.0141(8) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Se1 0.0130(3) 0.0072(3) 0.0088(3) 0.00030(19) 0.0053(2) 0.00006(19)
V1 0.0139(5) 0.0071(4) 0.0081(4) 0.0000(3) 0.0056(4) 0.0004(3)
Na1 0.0220(14) 0.0266(14) 0.0171(11) 0.0028(10) 0.0040(10) -0.0082(10)
O1 0.018(2) 0.0106(19) 0.0092(18) -0.0001(14) 0.0034(16) 0.0013(15)
O2 0.017(2) 0.0094(18) 0.0067(17) 0.0001(14) 0.0055(15) -0.0012(15)
O3 0.016(2) 0.017(2) 0.0155(19) 0.0030(16) 0.0070(17) 0.0002(16)
O4 0.016(2) 0.0125(19) 0.0118(18) -0.0008(15) 0.0069(16) -0.0009(15)
O5 0.014(2) 0.015(2) 0.0126(18) -0.0010(15) 0.0043(16) -0.0025(15)

_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
Se1 O5 1.644(4) . ?
Se1 O4 1.743(4) . ?
Se1 O2 1.750(3) . ?
Se1 Na1 3.177(2) 4_655 ?
V1 O3 1.625(4) . ?
V1 O1 1.644(4) 1_565 ?
V1 O4 1.932(4) 6_565 ?
V1 O2 1.956(4) . ?
V1 O1 2.230(4) . ?
V1 O2 2.398(4) 2_755 ?
V1 Na1 3.381(3) 7_655 ?
Na1 O5 2.293(5) . ?
Na1 O3 2.339(4) . ?
Na1 O5 2.367(4) 4_645 ?
Na1 O4 2.572(5) 4_645 ?
Na1 O3 2.631(5) 7_655 ?
Na1 O5 2.632(5) 4_655 ?
Na1 O3 2.639(5) 1_545 ?
Na1 Se1 3.177(2) 4_645 ?
Na1 V1 3.381(3) 7_655 ?
Na1 Na1 3.477(4) 4_655 ?
Na1 Na1 3.477(4) 4_645 ?
Na1 Na1 3.601(5) 7_655 ?
O1 V1 1.644(4) 1_545 ?
O2 V1 2.398(4) 2_755 ?
O3 Na1 2.631(5) 7_655 ?
O3 Na1 2.639(5) 1_565 ?
O4 V1 1.932(4) 6_566 ?
O4 Na1 2.572(5) 4_655 ?
O5 Na1 2.367(4) 4_655 ?
O5 Na1 2.632(5) 4_645 ?

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
O5 Se1 O4 99.50(18) . . ?
O5 Se1 O2 104.83(18) . . ?
O4 Se1 O2 95.27(17) . . ?
O5 Se1 Na1 46.49(14) . 4_655 ?
O4 Se1 Na1 53.97(13) . 4_655 ?
O2 Se1 Na1 97.98(13) . 4_655 ?
O3 V1 O1 104.2(2) . 1_565 ?
O3 V1 O4 98.44(18) . 6_565 ?
O1 V1 O4 98.63(17) 1_565 6_565 ?
O3 V1 O2 102.69(17) . . ?
O1 V1 O2 96.81(17) 1_565 . ?
O4 V1 O2 149.81(16) 6_565 . ?
O3 V1 O1 91.60(17) . . ?
O1 V1 O1 164.2(2) 1_565 . ?
O4 V1 O1 77.20(14) 6_565 . ?
O2 V1 O1 80.88(14) . . ?
O3 V1 O2 168.03(17) . 2_755 ?
O1 V1 O2 87.64(16) 1_565 2_755 ?
O4 V1 O2 81.33(14) 6_565 2_755 ?
O2 V1 O2 73.55(15) . 2_755 ?
O1 V1 O2 76.65(13) . 2_755 ?
O3 V1 Na1 49.39(14) . 7_655 ?
O1 V1 Na1 105.48(14) 1_565 7_655 ?
O4 V1 Na1 49.12(12) 6_565 7_655 ?
O2 V1 Na1 147.54(12) . 7_655 ?
O1 V1 Na1 83.55(11) . 7_655 ?
O2 V1 Na1 129.72(10) 2_755 7_655 ?
O5 Na1 O3 81.74(16) . . ?
O5 Na1 O5 89.86(15) . 4_645 ?
O3 Na1 O5 171.59(18) . 4_645 ?
O5 Na1 O4 140.04(16) . 4_645 ?
O3 Na1 O4 124.33(16) . 4_645 ?
O5 Na1 O4 62.99(14) 4_645 4_645 ?
O5 Na1 O3 156.54(17) . 7_655 ?
O3 Na1 O3 87.32(15) . 7_655 ?
O5 Na1 O3 100.41(15) 4_645 7_655 ?
O4 Na1 O3 62.55(12) 4_645 7_655 ?
O5 Na1 O5 83.57(15) . 4_655 ?
O3 Na1 O5 79.30(15) . 4_655 ?
O5 Na1 O5 100.17(15) 4_645 4_655 ?
O4 Na1 O5 74.01(14) 4_645 4_655 ?
O3 Na1 O5 114.78(15) 7_655 4_655 ?
O5 Na1 O3 88.98(15) . 1_545 ?
O3 Na1 O3 100.74(16) . 1_545 ?
O5 Na1 O3 78.67(14) 4_645 1_545 ?
O4 Na1 O3 111.55(15) 4_645 1_545 ?
O3 Na1 O3 72.69(15) 7_655 1_545 ?
O5 Na1 O3 172.47(16) 4_655 1_545 ?
O5 Na1 Se1 112.98(12) . 4_645 ?
O3 Na1 Se1 156.01(15) . 4_645 ?
O5 Na1 Se1 30.26(10) 4_645 4_645 ?
O4 Na1 Se1 33.23(8) 4_645 4_645 ?
O3 Na1 Se1 84.75(10) 7_655 4_645 ?
O5 Na1 Se1 83.56(11) 4_655 4_645 ?
O3 Na1 Se1 98.44(11) 1_545 4_645 ?
O5 Na1 V1 171.86(13) . 7_655 ?
O3 Na1 V1 106.40(13) . 7_655 ?
O5 Na1 V1 82.00(12) 4_645 7_655 ?
O4 Na1 V1 34.61(8) 4_645 7_655 ?
O3 Na1 V1 27.97(9) 7_655 7_655 ?
O5 Na1 V1 97.86(11) 4_655 7_655 ?
O3 Na1 V1 89.37(11) 1_545 7_655 ?
Se1 Na1 V1 59.43(5) 4_645 7_655 ?
O5 Na1 Na1 42.55(12) . 4_655 ?
O3 Na1 Na1 80.67(11) . 4_655 ?
O5 Na1 Na1 93.37(14) 4_645 4_655 ?
O4 Na1 Na1 106.73(14) 4_645 4_655 ?
O3 Na1 Na1 154.77(12) 7_655 4_655 ?
O5 Na1 Na1 41.25(9) 4_655 4_655 ?
O3 Na1 Na1 131.23(14) 1_545 4_655 ?
Se1 Na1 Na1 97.31(10) 4_645 4_655 ?
V1 Na1 Na1 137.59(11) 7_655 4_655 ?
O5 Na1 Na1 49.19(12) . 4_645 ?
O3 Na1 Na1 130.68(16) . 4_645 ?
O5 Na1 Na1 40.92(10) 4_645 4_645 ?
O4 Na1 Na1 100.79(12) 4_645 4_645 ?
O3 Na1 Na1 135.26(11) 7_655 4_645 ?
O5 Na1 Na1 97.20(12) 4_655 4_645 ?
O3 Na1 Na1 76.99(9) 1_545 4_645 ?
Se1 Na1 Na1 67.92(7) 4_645 4_645 ?
V1 Na1 Na1 122.69(8) 7_655 4_645 ?
Na1 Na1 Na1 66.99(9) 4_655 4_645 ?
O5 Na1 Na1 125.23(15) . 7_655 ?
O3 Na1 Na1 46.87(11) . 7_655 ?
O5 Na1 Na1 140.76(16) 4_645 7_655 ?
O4 Na1 Na1 91.69(12) 4_645 7_655 ?
O3 Na1 Na1 40.45(10) 7_655 7_655 ?
O5 Na1 Na1 100.70(13) 4_655 7_655 ?
O3 Na1 Na1 84.47(12) 1_545 7_655 ?
Se1 Na1 Na1 121.78(11) 4_645 7_655 ?
V1 Na1 Na1 62.49(7) 7_655 7_655 ?
Na1 Na1 Na1 123.76(8) 4_655 7_655 ?
Na1 Na1 Na1 160.45(14) 4_645 7_655 ?
V1 O1 V1 164.2(2) 1_545 . ?
Se1 O2 V1 131.6(2) . . ?
Se1 O2 V1 113.84(18) . 2_755 ?
V1 O2 V1 104.47(15) . 2_755 ?
V1 O3 Na1 131.5(2) . . ?
V1 O3 Na1 102.63(17) . 7_655 ?
Na1 O3 Na1 92.68(15) . 7_655 ?
V1 O3 Na1 117.3(2) . 1_565 ?
Na1 O3 Na1 100.74(16) . 1_565 ?
Na1 O3 Na1 107.31(15) 7_655 1_565 ?
Se1 O4 V1 124.6(2) . 6_566 ?
Se1 O4 Na1 92.80(16) . 4_655 ?
V1 O4 Na1 96.27(15) 6_566 4_655 ?
Se1 O5 Na1 141.7(2) . . ?
Se1 O5 Na1 103.25(19) . 4_655 ?
Na1 O5 Na1 96.52(16) . 4_655 ?
Se1 O5 Na1 118.10(19) . 4_645 ?
Na1 O5 Na1 89.56(15) . 4_645 ?
Na1 O5 Na1 100.17(15) 4_655 4_645 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.895
_refine_diff_density_min         -1.042
_refine_diff_density_rms         0.196
