# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_KVODSBDC
_database_code_depnum_ccdc_archive 'CCDC 2246050'
loop_
_audit_author_name
_audit_author_address
'Pablo Salcedo'
;Nantes Universite, Institut des Materiaux Jean Rouxel, IMN, France
France
;
_audit_update_record             
;
2023-03-03 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_audit_creation_date             2023-02-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H2 K O5 S2 V, C2 H8 N'
_chemical_formula_sum            'C10 H10 K N O5 S2 V'
_chemical_formula_weight         378.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.9416(5)
_cell_length_b                   10.3763(7)
_cell_length_c                   10.4436(7)
_cell_angle_alpha                101.025(6)
_cell_angle_beta                 101.363(6)
_cell_angle_gamma                98.543(6)
_cell_volume                     710.19(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2586
_cell_measurement_temperature    295.7(4)
_cell_measurement_theta_max      30.6300
_cell_measurement_theta_min      3.2460
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.938
_exptl_absorpt_coefficient_mu    1.300
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             382
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.036
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.822
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8561
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.822
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.307
_diffrn_reflns_theta_min         3.254
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.822
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  32.00   0.50   90.00    --    9.67 -75.00 153.00   92
  2  ω    -27.00  18.00   0.50   90.00    --   -9.90  75.00 -79.00   90
  3  ω    -68.00 -24.00   0.50   90.00    --    9.67 -19.00  30.00   88
  4  ω     -5.00  30.00   0.50   90.00    --    9.67  57.00-150.00   70
  5  ω    -70.00 -19.00   0.50   90.00    --    9.67 -19.00 -90.00  102
  6  ω     -1.00  32.00   0.50   90.00    --    9.67  57.00 -90.00   66
  7  ω    -42.00   3.00   0.50   90.00    --   -9.90 -57.00-120.00   90
  8  ω    -58.00   4.00   0.50   90.00    --   -9.90 -57.00   0.00  124
  9  ω    -33.00  21.00   0.50   90.00    --   -9.90  77.00   0.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2142
_reflns_number_total             3500
_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 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (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 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.818
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         3500
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      0.818
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1487
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H,H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(N2) = Uanis(N3)
3. Others
 Fixed Sof: H1BD(0.45) H1BE(0.45) H1BF(0.45) H1AA(0.4) H1AB(0.4) H1AC(0.4)
 H1CG(0.15) H1CH(0.15) H1CI(0.15) H4BD(0.45) H4BE(0.45) H4BF(0.45) H4AA(0.4)
 H4AB(0.4) H4AC(0.4) H4CG(0.15) H4CH(0.15) H4CI(0.15) N1(0.45) H1A(0.45)
 H1B(0.45) N2(0.4) H2A(0.4) H2B(0.4) N3(0.15) H3A(0.15) H3B(0.15)
4.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), N3(H3A,H3B)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C12(H12)
4.c Idealised Me refined as rotating group:
 C1(H1BD,H1BE,H1BF), C1(H1AA,H1AB,H1AC), C1(H1CG,H1CH,H1CI), C4(H4BD,H4BE,
 H4BF), C4(H4AA,H4AB,H4AC), C4(H4CG,H4CH,H4CI)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
V1 V 0.31190(9) 0.26743(6) 0.26913(6) 0.0294(2) Uani 1 1 d . . . . .
S2 S 0.16815(13) 0.42059(10) 0.15782(10) 0.0320(3) Uani 1 1 d . . . . .
S3 S -0.00146(14) 0.21285(11) 0.31619(11) 0.0368(3) Uani 1 1 d . . . . .
K4 K 0.19760(14) 0.62620(11) 0.45050(10) 0.0466(3) Uani 1 1 d . . . . .
O2 O 0.5540(4) 0.4084(3) 0.3305(3) 0.0426(8) Uani 1 1 d . . . . .
O4 O 0.4304(4) 0.2199(3) 0.4354(3) 0.0558(10) Uani 1 1 d . . . . .
C5 C 0.3587(5) 0.4629(3) 0.0737(4) 0.0244(8) Uani 1 1 d . . . . .
C6 C 0.3009(5) 0.4688(4) -0.0595(4) 0.0274(8) Uani 1 1 d . . . . .
H6 H 0.165066 0.447462 -0.100790 0.033 Uiso 1 1 calc R U . . .
O7 O 0.3310(5) 0.1527(3) 0.1488(4) 0.0555(9) Uani 1 1 d . . . . .
C8 C 0.5639(5) 0.4949(4) 0.1340(4) 0.0247(7) Uani 1 1 d . . . . .
C11 C 0.0127(5) 0.0965(4) 0.4207(4) 0.0286(8) Uani 1 1 d . . . . .
C12 C -0.1670(6) 0.0149(4) 0.4161(4) 0.0337(9) Uani 1 1 d . . . . .
H12 H -0.282125 0.024609 0.358902 0.040 Uiso 1 1 calc R U . . .
C13 C 0.6527(5) 0.4903(4) 0.2761(4) 0.0287(8) Uani 1 1 d . . . . .
C14 C 0.3898(6) 0.1630(4) 0.5278(4) 0.0392(10) Uani 1 1 d . . . . .
C15 C 0.1849(6) 0.0811(4) 0.5073(4) 0.0320(9) Uani 1 1 d . . . . .
O1 O 0.8134(4) 0.5602(3) 0.3381(3) 0.0421(7) Uani 1 1 d . . . . .
O3 O 0.5193(5) 0.1715(4) 0.6286(4) 0.0655(11) Uani 1 1 d . . . . .
C1 C 0.6425(11) 0.1694(6) -0.0410(6) 0.0784(18) Uani 1 1 d . . . . .
H1BD H 0.724664 0.157257 0.039518 0.118 Uiso 0.45 1 calc R U P A 1
H1BE H 0.505711 0.129187 -0.048683 0.118 Uiso 0.45 1 calc R U P A 1
H1BF H 0.652253 0.263351 -0.037622 0.118 Uiso 0.45 1 calc R U P A 1
H1AA H 0.608083 0.074034 -0.073486 0.118 Uiso 0.4 1 calc R U P B -1
H1AB H 0.523511 0.206634 -0.055500 0.118 Uiso 0.4 1 calc R U P B -1
H1AC H 0.703885 0.190608 0.053175 0.118 Uiso 0.4 1 calc R U P B -1
H1CG H 0.662217 0.265272 -0.016214 0.118 Uiso 0.15 1 calc R U P C 2
H1CH H 0.585826 0.131956 0.023661 0.118 Uiso 0.15 1 calc R U P C 2
H1CI H 0.553040 0.137373 -0.127943 0.118 Uiso 0.15 1 calc R U P C 2
C4 C 0.9269(10) 0.1553(7) -0.1493(7) 0.085(2) Uani 1 1 d . . . . .
H4BD H 0.954509 0.250987 -0.135475 0.127 Uiso 0.45 1 calc R U P D 1
H4BE H 0.956706 0.115949 -0.232363 0.127 Uiso 0.45 1 calc R U P D 1
H4BF H 1.008444 0.129253 -0.076783 0.127 Uiso 0.45 1 calc R U P D 1
H4AA H 0.862432 0.068393 -0.203987 0.127 Uiso 0.4 1 calc R U P E -1
H4AB H 1.015434 0.145561 -0.070129 0.127 Uiso 0.4 1 calc R U P E -1
H4AC H 1.002367 0.203438 -0.199005 0.127 Uiso 0.4 1 calc R U P E -1
H4CG H 0.900270 0.075507 -0.219156 0.127 Uiso 0.15 1 calc R U P F 2
H4CH H 1.069017 0.184665 -0.115993 0.127 Uiso 0.15 1 calc R U P F 2
H4CI H 0.871157 0.224116 -0.184488 0.127 Uiso 0.15 1 calc R U P F 2
N1 N 0.7093(14) 0.1076(8) -0.1546(8) 0.0509(16) Uani 0.45 1 d . . P G 1
H1A H 0.635746 0.122912 -0.228157 0.061 Uiso 0.45 1 calc R U P G 1
H1B H 0.687479 0.019588 -0.161601 0.061 Uiso 0.45 1 calc R U P G 1
N2 N 0.7822(16) 0.2258(9) -0.1127(10) 0.0509(16) Uani 0.4 1 d . . P G -1
H2A H 0.709966 0.239921 -0.187321 0.061 Uiso 0.4 1 calc R U P G -1
H2B H 0.846323 0.305557 -0.062313 0.061 Uiso 0.4 1 calc R U P G -1
N3 N 0.840(4) 0.128(2) -0.045(3) 0.0509(16) Uani 0.15 1 d . . P G 2
H3A H 0.926252 0.169073 0.032388 0.061 Uiso 0.15 1 calc R U P G 2
H3B H 0.823890 0.040727 -0.049659 0.061 Uiso 0.15 1 calc R U P G 2


_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
V1 S2 2.3650(11) . ?
V1 S3 2.3358(11) . ?
V1 K4 3.8864(12) 2_666 ?
V1 O2 1.965(3) . ?
V1 O4 1.955(3) . ?
V1 O7 1.598(3) . ?
S2 K4 3.3266(15) . ?
S2 C5 1.774(3) . ?
S3 K4 3.3176(16) 2_566 ?
S3 C11 1.777(3) . ?
K4 K4 3.9335(18) 2_566 ?
K4 O2 2.698(3) 2_666 ?
K4 O4 2.734(3) 2_666 ?
K4 C13 3.349(4) 2_666 ?
K4 C14 3.276(4) 2_666 ?
K4 O1 2.622(3) 1_455 ?
K4 O1 3.206(3) 2_666 ?
K4 O3 3.004(3) 2_666 ?
O2 C13 1.296(4) . ?
O4 C14 1.278(4) . ?
C5 C6 1.385(5) . ?
C5 C8 1.401(5) . ?
C6 H6 0.9300 . ?
C6 C8 1.387(5) 2_665 ?
C8 C13 1.503(5) . ?
C11 C12 1.386(5) . ?
C11 C15 1.399(5) . ?
C12 H12 0.9300 . ?
C12 C15 1.398(5) 2_556 ?
C13 O1 1.219(4) . ?
C14 C15 1.498(5) . ?
C14 O3 1.221(5) . ?
C1 H1BD 0.9600 . ?
C1 H1BE 0.9600 . ?
C1 H1BF 0.9600 . ?
C1 H1AA 0.9600 . ?
C1 H1AB 0.9600 . ?
C1 H1AC 0.9600 . ?
C1 H1CG 0.9600 . ?
C1 H1CH 0.9600 . ?
C1 H1CI 0.9600 . ?
C1 N1 1.431(10) . ?
C1 N2 1.459(11) . ?
C1 N3 1.50(3) . ?
C4 H4BD 0.9600 . ?
C4 H4BE 0.9600 . ?
C4 H4BF 0.9600 . ?
C4 H4AA 0.9600 . ?
C4 H4AB 0.9600 . ?
C4 H4AC 0.9600 . ?
C4 H4CG 0.9600 . ?
C4 H4CH 0.9600 . ?
C4 H4CI 0.9600 . ?
C4 N1 1.505(11) . ?
C4 N2 1.397(12) . ?
C4 N3 1.40(3) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 N2 1.214(12) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N3 H3A 0.8900 . ?
N3 H3B 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
S2 V1 K4 122.78(4) . 2_666 ?
S3 V1 S2 85.31(4) . . ?
S3 V1 K4 122.00(4) . 2_666 ?
O2 V1 S2 85.50(9) . . ?
O2 V1 S3 139.90(10) . . ?
O2 V1 K4 40.07(8) . 2_666 ?
O4 V1 S2 149.87(12) . . ?
O4 V1 S3 88.09(8) . . ?
O4 V1 K4 41.09(8) . 2_666 ?
O4 V1 O2 80.80(12) . . ?
O7 V1 S2 103.31(13) . . ?
O7 V1 S3 108.45(12) . . ?
O7 V1 K4 111.37(14) . 2_666 ?
O7 V1 O2 111.65(16) . . ?
O7 V1 O4 106.67(18) . . ?
V1 S2 K4 90.69(4) . . ?
C5 S2 V1 98.86(12) . . ?
C5 S2 K4 115.82(13) . . ?
V1 S3 K4 129.43(5) . 2_566 ?
C11 S3 V1 108.48(13) . . ?
C11 S3 K4 83.17(13) . 2_566 ?
V1 K4 K4 110.25(4) 2_666 2_566 ?
S2 K4 V1 122.15(4) . 2_666 ?
S2 K4 K4 92.98(4) . 2_566 ?
S2 K4 C13 115.92(8) . 2_666 ?
S3 K4 V1 83.67(3) 2_566 2_666 ?
S3 K4 S2 153.36(4) 2_566 . ?
S3 K4 K4 69.75(3) 2_566 2_566 ?
S3 K4 C13 74.65(7) 2_566 2_666 ?
O2 K4 V1 27.97(5) 2_666 2_666 ?
O2 K4 S2 117.82(8) 2_666 . ?
O2 K4 S3 81.34(8) 2_666 2_566 ?
O2 K4 K4 83.50(6) 2_666 2_566 ?
O2 K4 O4 55.78(8) 2_666 2_666 ?
O2 K4 C13 21.47(8) 2_666 2_666 ?
O2 K4 C14 77.22(9) 2_666 2_666 ?
O2 K4 O1 42.41(7) 2_666 2_666 ?
O2 K4 O3 98.99(8) 2_666 2_666 ?
O4 K4 V1 28.03(6) 2_666 2_666 ?
O4 K4 S2 113.92(8) 2_666 . ?
O4 K4 S3 91.95(9) 2_666 2_566 ?
O4 K4 K4 137.92(7) 2_666 2_566 ?
O4 K4 C13 76.88(8) 2_666 2_666 ?
O4 K4 C14 22.31(9) 2_666 2_666 ?
O4 K4 O1 98.11(8) 2_666 2_666 ?
O4 K4 O3 44.03(8) 2_666 2_666 ?
C13 K4 V1 48.85(6) 2_666 2_666 ?
C13 K4 K4 62.03(6) 2_666 2_566 ?
C14 K4 V1 50.05(8) 2_666 2_666 ?
C14 K4 S2 99.85(9) 2_666 . ?
C14 K4 S3 102.59(9) 2_666 2_566 ?
C14 K4 K4 160.22(9) 2_666 2_566 ?
C14 K4 C13 98.62(10) 2_666 2_666 ?
O1 K4 V1 70.10(5) 2_666 2_666 ?
O1 K4 V1 159.30(7) 1_455 2_666 ?
O1 K4 S2 105.64(6) 2_666 . ?
O1 K4 S2 75.42(7) 1_455 . ?
O1 K4 S3 77.99(7) 1_455 2_566 ?
O1 K4 S3 75.26(6) 2_666 2_566 ?
O1 K4 K4 54.19(6) 1_455 2_566 ?
O1 K4 K4 41.55(5) 2_666 2_566 ?
O1 K4 O2 137.14(8) 1_455 2_666 ?
O1 K4 O4 160.22(11) 1_455 2_666 ?
O1 K4 C13 115.83(9) 1_455 2_666 ?
O1 K4 C13 21.29(7) 2_666 2_666 ?
O1 K4 C14 143.90(10) 1_455 2_666 ?
O1 K4 C14 119.58(9) 2_666 2_666 ?
O1 K4 O1 95.74(8) 1_455 2_666 ?
O1 K4 O3 123.02(9) 1_455 2_666 ?
O3 K4 V1 71.91(6) 2_666 2_666 ?
O3 K4 S2 87.88(9) 2_666 . ?
O3 K4 S3 108.26(9) 2_666 2_566 ?
O3 K4 K4 176.62(9) 2_666 2_566 ?
O3 K4 C13 120.43(9) 2_666 2_666 ?
O3 K4 C14 21.87(9) 2_666 2_666 ?
O3 K4 O1 141.18(8) 2_666 2_666 ?
V1 O2 K4 111.96(11) . 2_666 ?
C13 O2 V1 135.8(2) . . ?
C13 O2 K4 108.9(2) . 2_666 ?
V1 O4 K4 110.88(11) . 2_666 ?
C14 O4 V1 143.7(3) . . ?
C14 O4 K4 103.4(3) . 2_666 ?
C6 C5 S2 117.9(3) . . ?
C6 C5 C8 117.6(3) . . ?
C8 C5 S2 124.4(3) . . ?
C5 C6 H6 118.5 . . ?
C5 C6 C8 123.0(3) . 2_665 ?
C8 C6 H6 118.5 2_665 . ?
C5 C8 C13 124.6(3) . . ?
C6 C8 C5 119.3(3) 2_665 . ?
C6 C8 C13 116.1(3) 2_665 . ?
C12 C11 S3 115.8(3) . . ?
C12 C11 C15 117.7(3) . . ?
C15 C11 S3 126.6(3) . . ?
C11 C12 H12 118.1 . . ?
C11 C12 C15 123.7(4) . 2_556 ?
C15 C12 H12 118.1 2_556 . ?
O2 C13 K4 49.65(17) . 2_666 ?
O2 C13 C8 117.9(3) . . ?
C8 C13 K4 161.4(3) . 2_666 ?
O1 C13 K4 72.7(2) . 2_666 ?
O1 C13 O2 120.8(3) . . ?
O1 C13 C8 121.2(3) . . ?
O4 C14 K4 54.3(2) . 2_666 ?
O4 C14 C15 118.9(4) . . ?
C15 C14 K4 171.1(3) . 2_666 ?
O3 C14 K4 66.5(2) . 2_666 ?
O3 C14 O4 120.1(4) . . ?
O3 C14 C15 120.9(3) . . ?
C11 C15 C14 124.8(3) . . ?
C12 C15 C11 118.6(3) 2_556 . ?
C12 C15 C14 116.5(3) 2_556 . ?
K4 O1 K4 84.26(8) 1_655 2_666 ?
C13 O1 K4 159.0(3) . 1_655 ?
C13 O1 K4 86.0(2) . 2_666 ?
C14 O3 K4 91.7(2) . 2_666 ?
H1BD C1 H1BE 109.5 . . ?
H1BD C1 H1BF 109.5 . . ?
H1BD C1 H1AA 89.3 . . ?
H1BD C1 H1AB 131.2 . . ?
H1BD C1 H1AC 24.4 . . ?
H1BE C1 H1BF 109.5 . . ?
H1BE C1 H1AA 64.0 . . ?
H1BE C1 H1AB 50.1 . . ?
H1BE C1 H1AC 105.4 . . ?
H1BF C1 H1AA 161.2 . . ?
H1BF C1 H1AB 59.8 . . ?
H1BF C1 H1AC 89.2 . . ?
H1AA C1 H1AB 109.5 . . ?
H1AA C1 H1AC 109.5 . . ?
H1AB C1 H1AC 109.5 . . ?
H1CG C1 H1CH 109.5 . . ?
H1CG C1 H1CI 109.5 . . ?
H1CH C1 H1CI 109.5 . . ?
N1 C1 H1BD 109.5 . . ?
N1 C1 H1BE 109.5 . . ?
N1 C1 H1BF 109.5 . . ?
N1 C1 H1AA 60.3 . . ?
N1 C1 H1AB 119.0 . . ?
N1 C1 H1AC 131.2 . . ?
N1 C1 N2 49.7(5) . . ?
N2 C1 H1BD 105.3 . . ?
N2 C1 H1BE 144.3 . . ?
N2 C1 H1BF 64.6 . . ?
N2 C1 H1AA 109.5 . . ?
N2 C1 H1AB 109.5 . . ?
N2 C1 H1AC 109.5 . . ?
N3 C1 H1CG 109.5 . . ?
N3 C1 H1CH 109.5 . . ?
N3 C1 H1CI 109.5 . . ?
H4BD C4 H4BE 109.5 . . ?
H4BD C4 H4BF 109.5 . . ?
H4BD C4 H4AA 150.8 . . ?
H4BD C4 H4AB 99.6 . . ?
H4BD C4 H4AC 55.7 . . ?
H4BE C4 H4BF 109.5 . . ?
H4BE C4 H4AA 55.4 . . ?
H4BE C4 H4AB 115.0 . . ?
H4BE C4 H4AC 55.4 . . ?
H4BF C4 H4AA 99.6 . . ?
H4BF C4 H4AB 9.9 . . ?
H4BF C4 H4AC 113.8 . . ?
H4AA C4 H4AB 109.5 . . ?
H4AA C4 H4AC 109.5 . . ?
H4AB C4 H4AC 109.5 . . ?
H4CG C4 H4CH 109.5 . . ?
H4CG C4 H4CI 109.5 . . ?
H4CH C4 H4CI 109.5 . . ?
N1 C4 H4BD 109.5 . . ?
N1 C4 H4BE 109.5 . . ?
N1 C4 H4BF 109.5 . . ?
N1 C4 H4AA 61.9 . . ?
N1 C4 H4AB 113.3 . . ?
N1 C4 H4AC 136.7 . . ?
N2 C4 H4BD 61.6 . . ?
N2 C4 H4BE 135.5 . . ?
N2 C4 H4BF 114.5 . . ?
N2 C4 H4AA 109.5 . . ?
N2 C4 H4AB 109.5 . . ?
N2 C4 H4AC 109.5 . . ?
N2 C4 N1 49.3(5) . . ?
N3 C4 H4CG 109.5 . . ?
N3 C4 H4CH 109.5 . . ?
N3 C4 H4CI 109.5 . . ?
C1 N1 C4 114.6(7) . . ?
C1 N1 H1A 108.6 . . ?
C1 N1 H1B 108.6 . . ?
C4 N1 H1A 108.6 . . ?
C4 N1 H1B 108.6 . . ?
H1A N1 H1B 107.6 . . ?
N2 N1 C1 66.4(7) . . ?
N2 N1 C4 60.7(7) . . ?
N2 N1 H1A 91.7 . . ?
N2 N1 H1B 160.5 . . ?
C1 N2 H2A 107.4 . . ?
C1 N2 H2B 107.4 . . ?
C4 N2 C1 119.7(8) . . ?
C4 N2 H2A 107.4 . . ?
C4 N2 H2B 107.4 . . ?
N1 N2 C1 64.0(6) . . ?
N1 N2 C4 70.0(7) . . ?
N1 N2 H2A 87.7 . . ?
N1 N2 H2B 165.0 . . ?
H2A N2 H2B 106.9 . . ?
C1 N3 H3A 108.1 . . ?
C1 N3 H3B 108.1 . . ?
C4 N3 C1 116.8(18) . . ?
C4 N3 H3A 108.1 . . ?
C4 N3 H3B 108.1 . . ?
H3A N3 H3B 107.3 . . ?

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
V1 S2 C5 C6 135.9(3) . . . . ?
V1 S2 C5 C8 -46.2(3) . . . . ?
V1 S3 C11 C12 -155.6(3) . . . . ?
V1 S3 C11 C15 25.4(4) . . . . ?
V1 O2 C13 K4 -156.6(5) . . . 2_666 ?
V1 O2 C13 C8 6.6(6) . . . . ?
V1 O2 C13 O1 -172.8(3) . . . . ?
V1 O4 C14 K4 -160.7(7) . . . 2_666 ?
V1 O4 C14 C15 12.5(8) . . . . ?
V1 O4 C14 O3 -170.4(4) . . . . ?
S2 C5 C6 C8 177.8(3) . . . 2_665 ?
S2 C5 C8 C6 -177.7(3) . . . 2_665 ?
S2 C5 C8 C13 3.8(6) . . . . ?
S3 C11 C12 C15 -179.2(3) . . . 2_556 ?
S3 C11 C15 C12 179.0(3) . . . 2_556 ?
S3 C11 C15 C14 0.7(6) . . . . ?
K4 S2 C5 C6 -129.0(3) . . . . ?
K4 S2 C5 C8 48.9(3) . . . . ?
K4 S3 C11 C12 75.0(3) 2_566 . . . ?
K4 S3 C11 C15 -104.0(4) 2_566 . . . ?
K4 O2 C13 C8 163.2(3) 2_666 . . . ?
K4 O2 C13 O1 -16.1(5) 2_666 . . . ?
K4 O4 C14 C15 173.2(3) 2_666 . . . ?
K4 O4 C14 O3 -9.7(6) 2_666 . . . ?
K4 C13 O1 K4 62.4(6) 2_666 . . 1_655 ?
O2 C13 O1 K4 75.2(8) . . . 1_655 ?
O2 C13 O1 K4 12.8(4) . . . 2_666 ?
O4 C14 C15 C11 -23.6(7) . . . . ?
O4 C14 C15 C12 158.0(4) . . . 2_556 ?
O4 C14 O3 K4 8.6(5) . . . 2_666 ?
C5 C8 C13 K4 70.6(9) . . . 2_666 ?
C5 C8 C13 O2 26.9(6) . . . . ?
C5 C8 C13 O1 -153.8(4) . . . . ?
C6 C5 C8 C6 0.2(6) . . . 2_665 ?
C6 C5 C8 C13 -178.3(4) . . . . ?
C6 C8 C13 K4 -108.0(7) 2_665 . . 2_666 ?
C6 C8 C13 O2 -151.7(4) 2_665 . . . ?
C6 C8 C13 O1 27.6(6) 2_665 . . . ?
C8 C5 C6 C8 -0.2(6) . . . 2_665 ?
C8 C13 O1 K4 -166.5(4) . . . 2_666 ?
C8 C13 O1 K4 -104.2(7) . . . 1_655 ?
C12 C11 C15 C12 0.1(7) . . . 2_556 ?
C12 C11 C15 C14 -178.2(4) . . . . ?
C15 C11 C12 C15 -0.1(7) . . . 2_556 ?
C15 C14 O3 K4 -174.4(4) . . . 2_666 ?
O3 C14 C15 C11 159.3(5) . . . . ?
O3 C14 C15 C12 -19.1(7) . . . 2_556 ?
C1 N1 N2 C4 139.9(7) . . . . ?
C4 N1 N2 C1 -139.9(7) . . . . ?
N1 C1 N2 C4 -44.2(8) . . . . ?
N1 C4 N2 C1 41.8(8) . . . . ?
N2 C1 N1 C4 38.1(7) . . . . ?
N2 C4 N1 C1 -40.4(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_MIL-47(V)-(SCH3)2
_database_code_depnum_ccdc_archive 'CCDC 2497420'
loop_
_audit_author_name
_audit_author_address
'Nathalie Guillou'
;Institut Lavoisier de Versailles
France
;
_audit_update_record             
;
2025-10-23 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;

#=============================================================================

# POWDER SPECIMEN AND CRYSTAL DATA

_chemical_formula_moiety         'C10 H9 O5 S2 V, 0.45(C3 H7 N O)'
_chemical_formula_sum            'C11.35 H12.15 N0.45 O5.45 S2 V'
_chemical_formula_weight         357.25
_exptl_crystal_colour            'light brown'

_cell_formula_units_Z            4
_diffrn_ambient_temperature      293
_cell_measurement_temperature    293
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder


_chemical_name_mineral           MIL-47(V)-(SCH3)2
_cell_length_a                   18.9190(4)
_cell_length_b                   11.6119(3)
_cell_length_c                   6.87187(19)
_cell_angle_alpha                90
_cell_angle_beta                 108.9768(14)
_cell_angle_gamma                90
_cell_volume                     1427.60(7)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   C2/c
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, -z+1/2 '
'x, -y, z+1/2 '
'-x, -y, -z '
'x+1/2, y+1/2, z '
'-x+1/2, y+1/2, -z+1/2 '
'x+1/2, -y+1/2, z+1/2 '
'-x+1/2, -y+1/2, -z '

_exptl_crystal_description       polycristaline

#=============================================================================

#  EXPERIMENTAL DATA

_diffrn_source                   Synchrotron
_diffrn_radiation_type           'X-ray synchrotron'

_diffrn_radiation_monochromator  'Si(111) double monochromator'
_diffrn_measurement_device_type  'Mythen Detector'


#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

#_pd_meas_number_of_points         13822
_pd_meas_2theta_range_min        0.0002
_pd_meas_2theta_range_max        55.2842
_pd_meas_2theta_range_inc        0.004

#=============================================================================


#  REFINEMENT DATA

_refine_special_details          'Structure solved from powder data'


# Use the next field to give any special details about the fitting of the
# powder pattern.


# The next three items are given as text.

_pd_proc_ls_profile_function     
'Thomson-Cox-Hastings pseudo-Voigt convoluted with Stephens model and spherical hamonics circles function'
_pd_proc_ls_background_function  'Chebychev polynomial and one additional peak'



#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        0.0415
_pd_proc_ls_prof_wR_factor       0.0501

#  Items related to LS refinement

_refine_ls_R_I_factor            0.0398
_refine_ls_goodness_of_fit_all   8.15
_refine_ls_number_reflns         1457
_refine_ls_number_structural_parameters 24
_refine_ls_number_profile_parameters 37


# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        3.00
_pd_proc_2theta_range_max        49.00
_pd_proc_2theta_range_inc        0.004
_diffrn_radiation_wavelength     0.671415

_computing_structure_solution    TOPAS
_computing_structure_refinement  TOPAS
_computing_molecular_graphics    DIAMOND

#============================================================================	 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
V V 4 1.0 0.0 1.0 1 1.07(4)
S S 8 0.72155(14) 0.3985(3) 0.0954(6) 1 1.84(4)
O1 O 8 0.9127(5) 0.0982(6) 0.8531(8) 1 1.84(4)
O2 O 8 0.9257(5) 0.1111(6) 0.5468(11) 1 1.84(4)
O3 O 4 1.0 0.0768(6) 1.25 1 1.84(4)
C1 C 8 0.73769(6) 0.31427(15) 0.3249(4) 1 1.84(4)
C2 C 8 0.80282(11) 0.25335(8) 0.4031(2) 1 1.84(4)
C3 C 8 0.81514(13) 0.18908(15) 0.5782(2) 1 1.84(4)
C4 C 8 0.8850(3) 0.1237(4) 0.6621(5) 1 1.84(4)
C5 C 8 0.8063(3) 0.4155(6) 0.0412(9) 1 1.84(4)
H2 H 8 0.83945(12) 0.25567(13) 0.3358(3) 1 4
H51 H 8 0.8143(4) 0.3496(7) -0.0359(10) 1 4
H52 H 8 0.8009(3) 0.4764(6) -0.0593(9) 1 4
H53 H 8 0.8441(3) 0.4487(7) 0.1594(10) 1 4
O2S O 8 0.0036(12) 0.6902(13) 0.838(3) 0.2258(17) 4.0(5)
C2S C 8 -0.014(5) 0.589(2) 0.830(4) 0.2258(17) 4.0(5)
N1S N 8 -0.012(8) 0.533(3) 1.001(6) 0.2258(17) 4.0(5)
C3S C 8 -0.032(13) 0.413(5) 0.992(10) 0.2258(17) 4.0(5)
C4S C 8 0.011(5) 0.5936(19) 1.197(4) 0.2258(17) 4.0(5)
H2S H 8 -0.028(7) 0.550(3) 0.705(5) 0.2258(17) 4
H31S H 8 0.006(15) 0.3663(14) 0.963(11) 0.2258(17) 4
H32S H 8 -0.028(14) 0.385(5) 1.129(11) 0.2258(17) 4
H33S H 8 -0.086(13) 0.404(10) 0.924(11) 0.2258(17) 4
H41S H 8 -0.028(4) 0.649(5) 1.199(5) 0.2258(17) 4
H42S H 8 0.009(8) 0.542(2) 1.305(6) 0.2258(17) 4
H43S H 8 0.064(5) 0.610(6) 1.239(4) 0.2258(17) 4
#=============================================================================#
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance

V O3 1.936(3)

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle

C5 S C1 109.8
