# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_cuvmoo6
_database_code_depnum_ccdc_archive 'CCDC 2444829'
loop_
_audit_author_name
_audit_author_address
'Prof. Paul A. Maggard'
;Department of Chemistry and Biochemistry, Baylor University
United States of America
;
_audit_update_record             
;
2025-06-18 deposited with the CCDC.	2025-10-28 downloaded from the CCDC.
;
_audit_creation_date             2025-06-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cu Mo O6 V'
_chemical_formula_sum            'Cu Mo O6 V'
_chemical_formula_weight         306.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
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      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   9.4454(9)
_cell_length_b                   3.6768(2)
_cell_length_c                   6.4863(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.483(8)
_cell_angle_gamma                90
_cell_volume                     209.61(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    619
_cell_measurement_temperature    300
_cell_measurement_theta_max      32.0770
_cell_measurement_theta_min      3.3680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.090
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_absorpt_special_details   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.855
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   1.00000
_exptl_transmission_factor_min   0.83565
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            899
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.486
_diffrn_reflns_theta_min         3.375
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'four-circle diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                331
_reflns_number_total             367
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.215
_refine_ls_extinction_coef       0.0086(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         367
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0272
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0220P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0562
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{Mo1, V1}
2. Uiso/Uaniso restraints and constraints
Uanis(Mo1) = Uanis(V1)
3. Others
 Fixed Sof: Mo1(0.25) V1(0.25)
;
_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
Mo1 Mo 0.18335(6) 0.000000 0.14758(8) 0.00779(19) Uani 0.5 2 d S T P . .
V1 V 0.18335(6) 0.000000 0.14758(8) 0.00779(19) Uani 0.5 2 d S T P . .
Cu1 Cu 0.000000 0.000000 0.500000 0.0422(4) Uani 1 4 d S T P . .
O1 O 0.0222(4) 0.000000 0.2134(5) 0.0115(7) Uani 1 2 d S T P . .
O2 O 0.3291(4) 0.000000 0.3918(5) 0.0134(7) Uani 1 2 d S T P . .
O3 O 0.6899(4) 0.000000 0.0633(5) 0.0107(7) Uani 1 2 d S T P . .

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
Mo1 0.0097(3) 0.0064(3) 0.0087(3) 0.000 0.0049(2) 0.000
V1 0.0097(3) 0.0064(3) 0.0087(3) 0.000 0.0049(2) 0.000
Cu1 0.0207(6) 0.0914(11) 0.0147(5) 0.000 0.0069(4) 0.000
O1 0.0105(16) 0.0084(16) 0.0159(16) 0.000 0.0051(13) 0.000
O2 0.0101(16) 0.0163(17) 0.0144(15) 0.000 0.0050(13) 0.000
O3 0.0129(17) 0.0064(15) 0.0145(15) 0.000 0.0070(14) 0.000

_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
Mo1 O1 2.433(3) 5 ?
Mo1 O1 1.725(3) . ?
Mo1 O2 1.676(3) . ?
Mo1 O3 2.122(3) 5_655 ?
Mo1 O3 1.9254(9) 3_445 ?
Mo1 O3 1.9254(9) 3_455 ?
Cu1 O1 1.945(3) 5_556 ?
Cu1 O1 1.945(3) . ?
Cu1 O2 2.376(2) 7_556 ?
Cu1 O2 2.376(2) 3_455 ?
Cu1 O2 2.376(2) 7_546 ?
Cu1 O2 2.376(2) 3_445 ?

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 Mo1 O1 76.88(14) . 5 ?
O1 Mo1 O3 101.14(10) . 3_445 ?
O1 Mo1 O3 156.47(14) . 5_655 ?
O1 Mo1 O3 101.14(10) . 3_455 ?
O2 Mo1 O1 105.07(15) . . ?
O2 Mo1 O1 178.05(12) . 5 ?
O2 Mo1 O3 99.66(10) . 3_455 ?
O2 Mo1 O3 99.66(10) . 3_445 ?
O2 Mo1 O3 98.46(14) . 5_655 ?
O3 Mo1 O1 79.86(10) 3_445 5 ?
O3 Mo1 O1 79.86(10) 3_455 5 ?
O3 Mo1 O1 79.59(11) 5_655 5 ?
O3 Mo1 O3 74.50(9) 3_455 5_655 ?
O3 Mo1 O3 74.50(9) 3_445 5_655 ?
O3 Mo1 O3 145.42(17) 3_445 3_455 ?
O1 Cu1 O1 180.0 5_556 . ?
O1 Cu1 O2 90.97(10) . 3_455 ?
O1 Cu1 O2 89.03(10) 5_556 3_445 ?
O1 Cu1 O2 89.03(10) 5_556 3_455 ?
O1 Cu1 O2 89.03(10) . 7_556 ?
O1 Cu1 O2 90.97(10) 5_556 7_546 ?
O1 Cu1 O2 90.97(10) 5_556 7_556 ?
O1 Cu1 O2 89.03(10) . 7_546 ?
O1 Cu1 O2 90.97(10) . 3_445 ?
O2 Cu1 O2 101.35(12) 3_445 3_455 ?
O2 Cu1 O2 180.00(17) 3_455 7_546 ?
O2 Cu1 O2 78.65(12) 3_445 7_546 ?
O2 Cu1 O2 180.00(17) 7_556 3_445 ?
O2 Cu1 O2 78.65(12) 7_556 3_455 ?
O2 Cu1 O2 101.35(12) 7_556 7_546 ?
Mo1 O1 Mo1 103.13(14) . 5 ?
Mo1 O1 Cu1 130.55(19) . . ?
Cu1 O1 Mo1 126.33(15) . 5 ?
Mo1 O2 Cu1 120.88(9) . 3 ?
Mo1 O2 Cu1 120.88(9) . 3_545 ?
Cu1 O2 Cu1 101.35(12) 3 3_545 ?
Mo1 O3 Mo1 105.50(9) 3 5_655 ?
Mo1 O3 Mo1 105.50(9) 3_545 5_655 ?
Mo1 O3 Mo1 145.42(17) 3 3_545 ?

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
O1 Mo1 O1 Mo1 0.000(0) 5 . . 5 ?
O1 Mo1 O1 Cu1 180.0 5 . . . ?
O1 Mo1 O2 Cu1 -115.66(13) . . . 3 ?
O1 Mo1 O2 Cu1 115.66(13) . . . 3_545 ?
O2 Mo1 O1 Mo1 180.000(0) . . . 5 ?
O2 Mo1 O1 Cu1 0.0 . . . . ?
O3 Mo1 O1 Mo1 76.70(10) 3_455 . . 5 ?
O3 Mo1 O1 Mo1 -76.70(10) 3_445 . . 5 ?
O3 Mo1 O1 Mo1 0.000(1) 5_655 . . 5 ?
O3 Mo1 O1 Cu1 -103.30(10) 3_455 . . . ?
O3 Mo1 O1 Cu1 180.000(0) 5_655 . . . ?
O3 Mo1 O1 Cu1 103.30(10) 3_445 . . . ?
O3 Mo1 O2 Cu1 11.25(17) 3_445 . . 3_545 ?
O3 Mo1 O2 Cu1 -64.34(13) 5_655 . . 3_545 ?
O3 Mo1 O2 Cu1 139.93(15) 3_445 . . 3 ?
O3 Mo1 O2 Cu1 -139.93(15) 3_455 . . 3_545 ?
O3 Mo1 O2 Cu1 -11.25(17) 3_455 . . 3 ?
O3 Mo1 O2 Cu1 64.34(13) 5_655 . . 3 ?

_shelx_res_file                  
;
TITL cuvmoo6_a.res in C2/m
    cuvmoo6.res
    created by SHELXL-2019/3 at 11:14:27 on 18-Jun-2025
REM Old TITL CuVMoO6 in C2
REM SHELXT solution in C2/m: R1 0.122, Rweak 0.020, Alpha 0.039
REM <I/s> 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: O6 Cu Mo2
CELL 0.71073 9.4454 3.6768 6.4863 90 111.483 90
ZERR 2 0.0009 0.0002 0.0005 0 0.008 0
LATT 7
SYMM -X,+Y,-Z
SFAC Cu Mo O V
UNIT 2 2 12 2
EADP Mo1 V1
EXYZ Mo1 V1

L.S. 8
PLAN  5
TEMP 27
CONF
list 4
MORE -1
fmap 2 53
acta
REM <olex2.extras>
REM <HklSrc "%.\\CuVMoO6.hkl">
REM </olex2.extras>

WGHT    0.022000
EXTI    0.008565
FVAR       0.66417
MO1   2    0.183353    0.000000    0.147582    10.25000    0.00965    0.00635 =
         0.00871    0.00000    0.00495    0.00000
V1    4    0.183353    0.000000    0.147582    10.25000    0.00965    0.00635 =
         0.00871    0.00000    0.00495    0.00000
CU1   1    0.000000    0.000000    0.500000    10.25000    0.02075    0.09137 =
         0.01475    0.00000    0.00693    0.00000
O1    3    0.022162    0.000000    0.213424    10.50000    0.01050    0.00842 =
         0.01590    0.00000    0.00509    0.00000
O2    3    0.329120    0.000000    0.391797    10.50000    0.01006    0.01632 =
         0.01439    0.00000    0.00499    0.00000
O3    3    0.689880    0.000000    0.063294    10.50000    0.01288    0.00640 =
         0.01454    0.00000    0.00695    0.00000
HKLF 4




REM  cuvmoo6_a.res in C2/m
REM wR2 = 0.0562, GooF = S = 1.053, Restrained GooF = 1.053 for all data
REM R1 = 0.0272 for 331 Fo > 4sig(Fo) and 0.0303 for all 367 data
REM 30 parameters refined using 0 restraints

END

WGHT      0.0223      0.0000

REM Highest difference peak  0.836,  deepest hole -0.860,  1-sigma level  0.215
Q1    1   0.0428  0.0000  0.3384  10.50000  0.05    0.84
Q2    1   0.2090  0.1972  0.2919  11.00000  0.05    0.70
Q3    1   0.4218  0.0000  0.3798  10.50000  0.05    0.69
Q4    1   0.6401  0.0000 -0.1042  10.50000  0.05    0.66
Q5    1   0.0981  0.1075  0.2610  11.00000  0.05    0.64
;
_shelx_res_checksum              77540
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sj
_database_code_depnum_ccdc_archive 'CCDC 2444832'
loop_
_audit_author_name
_audit_author_address
'Prof. Paul A. Maggard'
;Department of Chemistry and Biochemistry, Baylor University
United States of America
;
_audit_update_record             
;
2025-04-17 deposited with the CCDC.	2025-10-28 downloaded from the CCDC.
;
_audit_creation_date             2025-04-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cu1.585 O11 V3.524 W0.476'
_chemical_formula_sum            'Cu1.58 O11 V3.53 W0.48'
_chemical_formula_weight         543.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 '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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   15.2890(8)
_cell_length_b                   3.6380(2)
_cell_length_c                   7.3307(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.709(5)
_cell_angle_gamma                90
_cell_volume                     394.38(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1227
_cell_measurement_temperature    300
_cell_measurement_theta_max      33.3320
_cell_measurement_theta_min      2.7530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.167
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_absorpt_special_details   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1843
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.501
_diffrn_reflns_theta_min         2.755
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'four-circle diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                620
_reflns_number_total             691
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.004
_refine_diff_density_min         -2.100
_refine_diff_density_rms         0.284
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         691
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.121
_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)+(0.0398P)²+9.9575P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1066
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{V1, W1}
2. Uiso/Uaniso restraints and constraints
Uanis(V1) = Uanis(W1)
3. Others
 Sof(W1)=0.5*(1-FVAR(2))
 Sof(V1)=0.5*FVAR(2)
;
_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
V1 V 0.11216(5) 0.000000 0.15353(10) 0.0111(3) Uani 0.762(4) 2 d S T P . .
W1 W 0.11216(5) 0.000000 0.15353(10) 0.0111(3) Uani 0.238(4) 2 d S T P . .
V2 V 0.32980(7) 0.000000 0.15513(16) 0.0042(3) Uani 1 2 d S T P . .
Cu1 Cu 0.2365(3) 0.000000 0.5522(6) 0.0301(15) Uani 0.293(6) 2 d S T . . .
Cu2 Cu 0.000000 0.000000 0.500000 0.0702(11) Uani 1 4 d S T P . .
O1 O 0.0906(4) 0.000000 0.3667(9) 0.0214(13) Uani 1 2 d S T P . .
O2 O 0.2536(4) 0.000000 0.2971(9) 0.0199(13) Uani 1 2 d S T P . .
O3 O 0.4277(4) 0.000000 0.3050(9) 0.0231(13) Uani 1 2 d S T P . .
O4 O 0.6315(4) 0.000000 0.1029(9) 0.0164(12) Uani 1 2 d S T P . .
O5 O 0.8160(4) 0.000000 0.0734(9) 0.0179(12) Uani 1 2 d S T P . .
O6 O 0.000000 0.000000 0.000000 0.0177(17) Uani 1 4 d S T P . .

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
V1 0.0159(4) 0.0065(4) 0.0153(4) 0.000 0.0119(3) 0.000
W1 0.0159(4) 0.0065(4) 0.0153(4) 0.000 0.0119(3) 0.000
V2 0.0040(5) 0.0028(5) 0.0068(5) 0.000 0.0031(4) 0.000
Cu1 0.035(3) 0.040(3) 0.015(2) 0.000 0.0047(16) 0.000
Cu2 0.0270(11) 0.151(3) 0.0408(13) 0.000 0.0229(10) 0.000
O1 0.018(3) 0.026(3) 0.023(3) 0.000 0.010(2) 0.000
O2 0.012(3) 0.030(3) 0.017(3) 0.000 0.004(2) 0.000
O3 0.020(3) 0.028(3) 0.023(3) 0.000 0.008(2) 0.000
O4 0.017(3) 0.014(3) 0.021(3) 0.000 0.011(2) 0.000
O5 0.022(3) 0.012(3) 0.022(3) 0.000 0.010(2) 0.000
O6 0.011(4) 0.016(4) 0.023(4) 0.000 -0.002(3) 0.000

_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 Cu1 3.055(4) . ?
V1 O1 1.677(6) . ?
V1 O2 2.152(6) . ?
V1 O4 1.8947(16) 3_445 ?
V1 O4 1.8947(17) 3_455 ?
V1 O5 2.214(6) 5_655 ?
V1 O6 1.7964(8) . ?
V2 O2 1.748(6) . ?
V2 O3 1.616(7) . ?
V2 O4 2.120(6) 5_655 ?
V2 O5 1.9100(19) 3_455 ?
V2 O5 1.9100(19) 3_445 ?
V2 O5 2.424(6) 5_655 ?
Cu1 Cu1 2.056(4) 7_546 ?
Cu1 Cu1 2.056(4) 7_556 ?
Cu1 O1 2.299(8) . ?
Cu1 O2 2.114(4) 7_556 ?
Cu1 O2 1.953(7) . ?
Cu1 O2 2.114(4) 7_546 ?
Cu2 O1 1.887(6) 5_556 ?
Cu2 O1 1.887(6) . ?
Cu2 O3 2.402(4) 7_556 ?
Cu2 O3 2.402(4) 3_455 ?
Cu2 O3 2.402(4) 7_546 ?
Cu2 O3 2.402(4) 3_445 ?

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 V1 Cu1 48.0(2) . . ?
O1 V1 O2 87.4(3) . . ?
O1 V1 O4 105.07(18) . 3_445 ?
O1 V1 O4 105.07(18) . 3_455 ?
O1 V1 O5 162.3(3) . 5_655 ?
O1 V1 O6 101.6(2) . . ?
O2 V1 Cu1 39.48(19) . . ?
O2 V1 O5 74.8(2) . 5_655 ?
O4 V1 Cu1 95.59(19) 3_445 . ?
O4 V1 Cu1 95.59(19) 3_455 . ?
O4 V1 O2 84.74(19) 3_455 . ?
O4 V1 O2 84.74(19) 3_445 . ?
O4 V1 O4 147.5(3) 3_445 3_455 ?
O4 V1 O5 73.79(17) 3_455 5_655 ?
O4 V1 O5 73.79(17) 3_445 5_655 ?
O5 V1 Cu1 114.33(19) 5_655 . ?
O6 V1 Cu1 149.58(10) . . ?
O6 V1 O2 170.94(17) . . ?
O6 V1 O4 92.80(19) . 3_445 ?
O6 V1 O4 92.80(19) . 3_455 ?
O6 V1 O5 96.09(17) . 5_655 ?
O2 V2 O4 155.5(3) . 5_655 ?
O2 V2 O5 77.1(2) . 5_655 ?
O2 V2 O5 98.60(19) . 3_455 ?
O2 V2 O5 98.60(19) . 3_445 ?
O3 V2 O2 103.7(3) . . ?
O3 V2 O4 100.7(3) . 5_655 ?
O3 V2 O5 102.88(19) . 3_455 ?
O3 V2 O5 179.2(3) . 5_655 ?
O3 V2 O5 102.88(19) . 3_445 ?
O4 V2 O5 78.4(2) 5_655 5_655 ?
O5 V2 O4 75.75(18) 3_445 5_655 ?
O5 V2 O4 75.75(18) 3_455 5_655 ?
O5 V2 O5 76.95(19) 3_445 5_655 ?
O5 V2 O5 144.5(4) 3_445 3_455 ?
O5 V2 O5 76.95(19) 3_455 5_655 ?
Cu1 Cu1 V1 77.2(2) 7_546 . ?
Cu1 Cu1 V1 77.2(2) 7_556 . ?
Cu1 Cu1 Cu1 124.4(4) 7_546 7_556 ?
Cu1 Cu1 O1 92.1(3) 7_546 . ?
Cu1 Cu1 O1 92.1(3) 7_556 . ?
Cu1 Cu1 O2 55.85(18) 7_556 7_556 ?
Cu1 Cu1 O2 164.0(4) 7_556 7_546 ?
Cu1 Cu1 O2 164.0(4) 7_546 7_556 ?
Cu1 Cu1 O2 55.85(18) 7_546 7_546 ?
O1 Cu1 V1 32.81(17) . . ?
O2 Cu1 V1 116.40(19) 7_546 . ?
O2 Cu1 V1 116.40(19) 7_556 . ?
O2 Cu1 V1 44.5(2) . . ?
O2 Cu1 Cu1 63.6(2) . 7_556 ?
O2 Cu1 Cu1 63.6(2) . 7_546 ?
O2 Cu1 O1 77.3(3) . . ?
O2 Cu1 O1 103.8(2) 7_546 . ?
O2 Cu1 O1 103.8(2) 7_556 . ?
O2 Cu1 O2 119.42(18) . 7_556 ?
O2 Cu1 O2 118.8(3) 7_556 7_546 ?
O2 Cu1 O2 119.42(18) . 7_546 ?
O1 Cu2 O1 180.0 5_556 . ?
O1 Cu2 O3 91.2(2) 5_556 3_445 ?
O1 Cu2 O3 88.8(2) 5_556 7_546 ?
O1 Cu2 O3 88.8(2) 5_556 7_556 ?
O1 Cu2 O3 88.8(2) . 3_445 ?
O1 Cu2 O3 91.2(2) . 7_546 ?
O1 Cu2 O3 91.2(2) 5_556 3_455 ?
O1 Cu2 O3 88.8(2) . 3_455 ?
O1 Cu2 O3 91.2(2) . 7_556 ?
O3 Cu2 O3 180.0 3_455 7_546 ?
O3 Cu2 O3 98.4(2) 3_445 3_455 ?
O3 Cu2 O3 81.6(2) 3_445 7_546 ?
O3 Cu2 O3 180.0 7_556 3_445 ?
O3 Cu2 O3 81.6(2) 7_556 3_455 ?
O3 Cu2 O3 98.4(2) 7_556 7_546 ?
V1 O1 Cu1 99.2(3) . . ?
V1 O1 Cu2 145.7(4) . . ?
Cu2 O1 Cu1 115.0(3) . . ?
V2 O2 V1 116.6(3) . . ?
V2 O2 Cu1 147.3(4) . . ?
V2 O2 Cu1 109.9(2) . 7_546 ?
V2 O2 Cu1 109.9(2) . 7_556 ?
Cu1 O2 V1 96.1(3) . . ?
Cu1 O2 V1 100.7(2) 7_556 . ?
Cu1 O2 V1 100.7(2) 7_546 . ?
Cu1 O2 Cu1 60.58(18) . 7_546 ?
Cu1 O2 Cu1 60.58(18) . 7_556 ?
Cu1 O2 Cu1 118.8(3) 7_556 7_546 ?
V2 O3 Cu2 127.68(16) . 3 ?
V2 O3 Cu2 127.68(16) . 3_545 ?
Cu2 O3 Cu2 98.4(2) 3 3_545 ?
V1 O4 V1 147.5(3) 3 3_545 ?
V1 O4 V2 105.52(18) 3_545 5_655 ?
V1 O4 V2 105.52(18) 3 5_655 ?
V1 O5 V2 91.5(2) 5_655 5_655 ?
V2 O5 V1 101.50(19) 3 5_655 ?
V2 O5 V1 101.50(19) 3_545 5_655 ?
V2 O5 V2 103.05(19) 3_545 5_655 ?
V2 O5 V2 144.5(4) 3 3_545 ?
V2 O5 V2 103.05(19) 3 5_655 ?
V1 O6 V1 180.0 . 5 ?

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
Cu1 V1 O1 Cu2 180.000(1) . . . . ?
O2 V1 O1 Cu1 0.000(0) . . . . ?
O2 V1 O1 Cu2 180.000(0) . . . . ?
O2 V2 O3 Cu2 73.1(4) . . . 3_545 ?
O2 V2 O3 Cu2 -73.1(4) . . . 3 ?
O3 V2 O2 V1 180.000(0) . . . . ?
O3 V2 O2 Cu1 -66.3(3) . . . 7_546 ?
O3 V2 O2 Cu1 0.000(1) . . . . ?
O3 V2 O2 Cu1 66.3(3) . . . 7_556 ?
O3 Cu2 O1 V1 49.23(12) 3_445 . . . ?
O3 Cu2 O1 V1 -130.77(12) 7_556 . . . ?
O3 Cu2 O1 V1 -49.23(12) 3_455 . . . ?
O3 Cu2 O1 V1 130.77(12) 7_546 . . . ?
O3 Cu2 O1 Cu1 130.77(12) 3_455 . . . ?
O3 Cu2 O1 Cu1 -49.23(12) 7_546 . . . ?
O3 Cu2 O1 Cu1 49.23(12) 7_556 . . . ?
O3 Cu2 O1 Cu1 -130.77(12) 3_445 . . . ?
O4 V1 O1 Cu1 83.9(2) 3_445 . . . ?
O4 V1 O1 Cu1 -83.9(2) 3_455 . . . ?
O4 V1 O1 Cu2 -96.1(2) 3_445 . . . ?
O4 V1 O1 Cu2 96.1(2) 3_455 . . . ?
O4 V2 O2 V1 0.000(1) 5_655 . . . ?
O4 V2 O2 Cu1 180.000(1) 5_655 . . . ?
O4 V2 O2 Cu1 113.7(3) 5_655 . . 7_546 ?
O4 V2 O2 Cu1 -113.7(3) 5_655 . . 7_556 ?
O4 V2 O3 Cu2 106.9(4) 5_655 . . 3 ?
O4 V2 O3 Cu2 -106.9(4) 5_655 . . 3_545 ?
O5 V1 O1 Cu1 0.000(1) 5_655 . . . ?
O5 V1 O1 Cu2 180.000(1) 5_655 . . . ?
O5 V2 O2 V1 74.40(19) 3_455 . . . ?
O5 V2 O2 V1 -74.40(19) 3_445 . . . ?
O5 V2 O2 V1 0.000(0) 5_655 . . . ?
O5 V2 O2 Cu1 -39.3(3) 3_455 . . 7_556 ?
O5 V2 O2 Cu1 -105.60(19) 3_455 . . . ?
O5 V2 O2 Cu1 180.000(1) 5_655 . . . ?
O5 V2 O2 Cu1 105.60(19) 3_445 . . . ?
O5 V2 O2 Cu1 39.3(3) 3_445 . . 7_546 ?
O5 V2 O2 Cu1 113.7(3) 5_655 . . 7_546 ?
O5 V2 O2 Cu1 -113.7(3) 5_655 . . 7_556 ?
O5 V2 O2 Cu1 171.9(3) 3_445 . . 7_556 ?
O5 V2 O2 Cu1 -171.9(3) 3_455 . . 7_546 ?
O5 V2 O3 Cu2 29.3(5) 3_455 . . 3 ?
O5 V2 O3 Cu2 -29.3(5) 3_445 . . 3_545 ?
O5 V2 O3 Cu2 175.4(4) 3_455 . . 3_545 ?
O5 V2 O3 Cu2 -175.4(4) 3_445 . . 3 ?
O6 V1 O1 Cu1 180.000(0) . . . . ?
O6 V1 O1 Cu2 0.000(1) . . . . ?

_shelx_res_file                  
;
TITL sj_a.res in C2/m
    sj.res
    created by SHELXL-2019/3 at 15:16:17 on 17-Apr-2025
REM Old TITL sj in C2/m
REM SHELXT solution in C2/m: R1 0.159, Rweak 0.007, Alpha 0.037
REM <I/s> 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: O13 V Cu4
CELL 0.71073 15.289 3.638 7.3307 90 104.709 90
ZERR 2 0.0008 0.0002 0.0003 0 0.005 0
LATT 7
SYMM -X,+Y,-Z
SFAC Cu O V W
UNIT 3.17 22 7.05 0.95
EADP V1 W1
EXYZ V1 W1

L.S. 4 0 0
PLAN  1
TEMP 18
CONF
list 4
MORE -1
fmap 2 53
ACTA
REM <olex2.extras>
REM <HklSrc "%.\\sj.hkl">
REM </olex2.extras>

WGHT    0.039800    9.957500
FVAR       0.36725   0.76180
V1    3    0.112159    0.000000    0.153529    20.50000    0.01591    0.00649 =
         0.01532    0.00000    0.01191    0.00000
W1    4    0.112159    0.000000    0.153529   -20.50000    0.01591    0.00649 =
         0.01532    0.00000    0.01191    0.00000
V2    3    0.329800    0.000000    0.155128    10.50000    0.00400    0.00283 =
         0.00676    0.00000    0.00312    0.00000
CU1   1    0.236451    0.000000    0.552202     0.14627    0.03537    0.03953 =
         0.01457    0.00000    0.00466    0.00000
CU2   1    0.000000    0.000000    0.500000    10.25000    0.02695    0.15075 =
         0.04078    0.00000    0.02293    0.00000
O1    2    0.090577    0.000000    0.366698    10.50000    0.01774    0.02607 =
         0.02292    0.00000    0.00961    0.00000
O2    2    0.253631    0.000000    0.297096    10.50000    0.01217    0.03047 =
         0.01723    0.00000    0.00427    0.00000
O3    2    0.427701    0.000000    0.305025    10.50000    0.02022    0.02787 =
         0.02252    0.00000    0.00801    0.00000
O4    2    0.631504    0.000000    0.102872    10.50000    0.01696    0.01421 =
         0.02138    0.00000    0.01113    0.00000
O5    2    0.815985    0.000000    0.073372    10.50000    0.02186    0.01189 =
         0.02249    0.00000    0.01028    0.00000
O6    2    0.000000    0.000000    0.000000    10.25000    0.01101    0.01625 =
         0.02281    0.00000   -0.00152    0.00000
HKLF 4




REM  sj_a.res in C2/m
REM wR2 = 0.1066, GooF = S = 1.121, Restrained GooF = 1.121 for all data
REM R1 = 0.0426 for 620 Fo > 4sig(Fo) and 0.0475 for all 691 data
REM 59 parameters refined using 0 restraints

END

WGHT      0.0399      9.9603

REM Highest difference peak  2.004,  deepest hole -2.100,  1-sigma level  0.284
Q1    1   0.2500  0.2500  0.5000  10.50000  0.05    2.00
;
_shelx_res_checksum              49491
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cuvmo_cu_disorder
_database_code_depnum_ccdc_archive 'CCDC 2444831'
loop_
_audit_author_name
_audit_author_address
'Prof. Paul A. Maggard'
;Department of Chemistry and Biochemistry, Baylor University
United States of America
;
_audit_update_record             
;
2025-04-17 deposited with the CCDC.	2025-10-28 downloaded from the CCDC.
;
_audit_creation_date             2025-04-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cu1.507 Mo0.434 O11 V3.566'
_chemical_formula_sum            'Cu1.50 Mo0.44 O11 V3.57'
_chemical_formula_weight         494.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
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      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   15.3222(9)
_cell_length_b                   3.6326(2)
_cell_length_c                   7.3249(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.843(5)
_cell_angle_gamma                90
_cell_volume                     394.10(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1714
_cell_measurement_temperature    300
_cell_measurement_theta_max      30.9450
_cell_measurement_theta_min      2.7430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.780
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_absorpt_special_details   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.171
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.69104
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.855
_diffrn_reflns_theta_min         2.751
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'four-circle diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                603
_reflns_number_total             637
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.378
_refine_diff_density_min         -1.825
_refine_diff_density_rms         0.223
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         637
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      1.121
_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)+(0.0547P)²+7.0779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1140
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{V1, Mo1}
2. Uiso/Uaniso restraints and constraints
Uanis(V1) = Uanis(Mo1)
3. Others
 Sof(Mo1)=0.5*(1-FVAR(2))
 Sof(V1)=0.5*FVAR(2)
;
_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
V1 V 0.11280(6) 0.000000 0.15673(12) 0.0150(3) Uani 0.783(9) 2 d S T P . .
Mo1 Mo 0.11280(6) 0.000000 0.15673(12) 0.0150(3) Uani 0.217(9) 2 d S T P . .
V2 V 0.32964(6) 0.000000 0.15616(12) 0.0069(3) Uani 1 2 d S T P . .
Cu2 Cu 0.000000 0.000000 0.500000 0.0788(10) Uani 1 4 d S T P . .
Cu1 Cu 0.2360(3) 0.000000 0.5516(5) 0.0285(13) Uani 0.253(5) 2 d S T . . .
O5 O 0.8157(3) 0.000000 0.0731(7) 0.0169(9) Uani 1 2 d S T P . .
O4 O 0.6320(3) 0.000000 0.1035(6) 0.0151(8) Uani 1 2 d S T P . .
O2 O 0.2542(3) 0.000000 0.2973(7) 0.0208(10) Uani 1 2 d S T P . .
O1 O 0.0909(3) 0.000000 0.3677(7) 0.0208(10) Uani 1 2 d S T P . .
O6 O 0.000000 0.000000 0.000000 0.0192(13) Uani 1 4 d S T P . .
O3 O 0.4284(3) 0.000000 0.3061(7) 0.0222(10) Uani 1 2 d S T P . .

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
V1 0.0226(5) 0.0079(4) 0.0205(5) 0.000 0.0165(3) 0.000
Mo1 0.0226(5) 0.0079(4) 0.0205(5) 0.000 0.0165(3) 0.000
V2 0.0055(4) 0.0054(4) 0.0110(5) 0.000 0.0040(3) 0.000
Cu2 0.0273(8) 0.176(3) 0.0419(10) 0.000 0.0243(7) 0.000
Cu1 0.039(2) 0.032(2) 0.0149(17) 0.000 0.0069(13) 0.000
O5 0.018(2) 0.013(2) 0.023(2) 0.000 0.0102(17) 0.000
O4 0.0166(19) 0.010(2) 0.021(2) 0.000 0.0103(16) 0.000
O2 0.013(2) 0.030(3) 0.021(2) 0.000 0.0066(17) 0.000
O1 0.018(2) 0.024(2) 0.024(2) 0.000 0.0108(17) 0.000
O6 0.012(3) 0.017(3) 0.025(3) 0.000 -0.001(2) 0.000
O3 0.015(2) 0.027(3) 0.024(2) 0.000 0.0058(17) 0.000

_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 Cu1 3.021(4) . ?
V1 O5 2.232(5) 5_655 ?
V1 O4 1.8963(12) 3_445 ?
V1 O4 1.8963(12) 3_455 ?
V1 O2 2.148(5) . ?
V1 O1 1.663(5) . ?
V1 O6 1.8134(9) . ?
V2 O5 1.9100(14) 3_445 ?
V2 O5 1.9100(14) 3_455 ?
V2 O5 2.421(5) 5_655 ?
V2 O4 2.130(4) 5_655 ?
V2 O2 1.737(5) . ?
V2 O3 1.627(5) . ?
Cu2 O1 1.890(5) . ?
Cu2 O1 1.890(5) 5_556 ?
Cu2 O3 2.392(3) 3_445 ?
Cu2 O3 2.392(3) 7_556 ?
Cu2 O3 2.392(3) 7_546 ?
Cu2 O3 2.392(3) 3_455 ?
Cu1 Cu1 2.055(4) 7_546 ?
Cu1 Cu1 2.055(4) 7_556 ?
Cu1 O2 1.953(6) . ?
Cu1 O2 2.112(3) 7_546 ?
Cu1 O2 2.112(3) 7_556 ?
Cu1 O1 2.284(6) . ?

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 V1 Cu1 114.52(15) 5_655 . ?
O4 V1 Cu1 96.03(14) 3_445 . ?
O4 V1 Cu1 96.03(14) 3_455 . ?
O4 V1 O5 73.32(12) 3_445 5_655 ?
O4 V1 O5 73.32(12) 3_455 5_655 ?
O4 V1 O4 146.6(2) 3_445 3_455 ?
O4 V1 O2 84.73(14) 3_455 . ?
O4 V1 O2 84.73(14) 3_445 . ?
O2 V1 Cu1 40.10(15) . . ?
O2 V1 O5 74.42(17) . 5_655 ?
O1 V1 Cu1 48.36(19) . . ?
O1 V1 O5 162.9(2) . 5_655 ?
O1 V1 O4 105.65(13) . 3_455 ?
O1 V1 O4 105.65(13) . 3_445 ?
O1 V1 O2 88.5(2) . . ?
O1 V1 O6 101.66(17) . . ?
O6 V1 Cu1 150.02(9) . . ?
O6 V1 O5 95.46(12) . 5_655 ?
O6 V1 O4 92.44(14) . 3_445 ?
O6 V1 O4 92.44(14) . 3_455 ?
O6 V1 O2 169.88(13) . . ?
O5 V2 O5 76.76(14) 3_445 5_655 ?
O5 V2 O5 76.76(14) 3_455 5_655 ?
O5 V2 O5 144.0(3) 3_445 3_455 ?
O5 V2 O4 75.50(13) 3_445 5_655 ?
O5 V2 O4 75.50(13) 3_455 5_655 ?
O4 V2 O5 78.21(17) 5_655 5_655 ?
O2 V2 O5 77.25(19) . 5_655 ?
O2 V2 O5 98.75(14) . 3_445 ?
O2 V2 O5 98.75(14) . 3_455 ?
O2 V2 O4 155.5(2) . 5_655 ?
O3 V2 O5 102.95(14) . 3_445 ?
O3 V2 O5 178.6(2) . 5_655 ?
O3 V2 O5 102.95(14) . 3_455 ?
O3 V2 O4 100.4(2) . 5_655 ?
O3 V2 O2 104.1(2) . . ?
O1 Cu2 O1 180.0 . 5_556 ?
O1 Cu2 O3 91.05(15) 5_556 3_455 ?
O1 Cu2 O3 91.05(15) . 7_556 ?
O1 Cu2 O3 88.95(15) 5_556 7_546 ?
O1 Cu2 O3 88.95(15) . 3_455 ?
O1 Cu2 O3 88.95(15) 5_556 7_556 ?
O1 Cu2 O3 91.05(15) . 7_546 ?
O1 Cu2 O3 88.95(15) . 3_445 ?
O1 Cu2 O3 91.05(15) 5_556 3_445 ?
O3 Cu2 O3 98.83(17) 3_445 3_455 ?
O3 Cu2 O3 81.17(17) 3_445 7_546 ?
O3 Cu2 O3 180.0 3_455 7_546 ?
O3 Cu2 O3 81.17(17) 7_556 3_455 ?
O3 Cu2 O3 180.0 7_556 3_445 ?
O3 Cu2 O3 98.83(17) 7_556 7_546 ?
Cu1 Cu1 V1 77.67(19) 7_556 . ?
Cu1 Cu1 V1 77.67(19) 7_546 . ?
Cu1 Cu1 Cu1 124.3(4) 7_546 7_556 ?
Cu1 Cu1 O2 163.6(4) 7_546 7_556 ?
Cu1 Cu1 O2 163.6(4) 7_556 7_546 ?
Cu1 Cu1 O2 55.88(14) 7_556 7_556 ?
Cu1 Cu1 O2 55.88(14) 7_546 7_546 ?
Cu1 Cu1 O1 92.7(2) 7_556 . ?
Cu1 Cu1 O1 92.7(2) 7_546 . ?
O2 Cu1 V1 116.41(15) 7_556 . ?
O2 Cu1 V1 116.41(15) 7_546 . ?
O2 Cu1 V1 45.11(15) . . ?
O2 Cu1 Cu1 63.56(18) . 7_546 ?
O2 Cu1 Cu1 63.56(18) . 7_556 ?
O2 Cu1 O2 119.43(15) . 7_546 ?
O2 Cu1 O2 118.6(3) 7_556 7_546 ?
O2 Cu1 O2 119.43(15) . 7_556 ?
O2 Cu1 O1 103.70(18) 7_556 . ?
O2 Cu1 O1 103.70(18) 7_546 . ?
O2 Cu1 O1 78.1(2) . . ?
O1 Cu1 V1 32.97(13) . . ?
V1 O5 V2 91.07(17) 5_655 5_655 ?
V2 O5 V1 101.75(14) 3 5_655 ?
V2 O5 V1 101.75(14) 3_545 5_655 ?
V2 O5 V2 103.24(14) 3 5_655 ?
V2 O5 V2 103.24(14) 3_545 5_655 ?
V2 O5 V2 144.0(3) 3 3_545 ?
V1 O4 V1 146.6(2) 3 3_545 ?
V1 O4 V2 106.04(13) 3_545 5_655 ?
V1 O4 V2 106.04(13) 3 5_655 ?
V2 O2 V1 117.3(2) . . ?
V2 O2 Cu1 148.0(3) . . ?
V2 O2 Cu1 110.07(17) . 7_546 ?
V2 O2 Cu1 110.07(17) . 7_556 ?
Cu1 O2 V1 100.30(18) 7_546 . ?
Cu1 O2 V1 100.30(18) 7_556 . ?
Cu1 O2 V1 94.8(2) . . ?
Cu1 O2 Cu1 60.57(15) . 7_556 ?
Cu1 O2 Cu1 60.57(15) . 7_546 ?
Cu1 O2 Cu1 118.6(3) 7_556 7_546 ?
V1 O1 Cu2 145.8(3) . . ?
V1 O1 Cu1 98.7(2) . . ?
Cu2 O1 Cu1 115.6(2) . . ?
V1 O6 V1 180.00(4) . 5 ?
V2 O3 Cu2 127.36(11) . 3 ?
V2 O3 Cu2 127.36(11) . 3_545 ?
Cu2 O3 Cu2 98.83(17) 3 3_545 ?

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
Cu1 V1 O1 Cu2 180.000(1) . . . . ?
O5 V1 O1 Cu2 180.000(1) 5_655 . . . ?
O5 V1 O1 Cu1 0.000(1) 5_655 . . . ?
O5 V2 O2 V1 -74.19(14) 3_445 . . . ?
O5 V2 O2 V1 74.19(14) 3_455 . . . ?
O5 V2 O2 V1 0.000(0) 5_655 . . . ?
O5 V2 O2 Cu1 -39.5(3) 3_455 . . 7_556 ?
O5 V2 O2 Cu1 105.81(14) 3_445 . . . ?
O5 V2 O2 Cu1 -172.1(2) 3_455 . . 7_546 ?
O5 V2 O2 Cu1 180.000(1) 5_655 . . . ?
O5 V2 O2 Cu1 -105.81(14) 3_455 . . . ?
O5 V2 O2 Cu1 -113.7(2) 5_655 . . 7_556 ?
O5 V2 O2 Cu1 172.1(2) 3_445 . . 7_556 ?
O5 V2 O2 Cu1 39.5(3) 3_445 . . 7_546 ?
O5 V2 O2 Cu1 113.7(2) 5_655 . . 7_546 ?
O5 V2 O3 Cu2 -29.8(3) 3_445 . . 3_545 ?
O5 V2 O3 Cu2 29.8(3) 3_455 . . 3 ?
O5 V2 O3 Cu2 -175.5(3) 3_445 . . 3 ?
O5 V2 O3 Cu2 175.5(3) 3_455 . . 3_545 ?
O4 V1 O1 Cu2 -95.91(16) 3_445 . . . ?
O4 V1 O1 Cu2 95.91(16) 3_455 . . . ?
O4 V1 O1 Cu1 84.09(16) 3_445 . . . ?
O4 V1 O1 Cu1 -84.09(16) 3_455 . . . ?
O4 V2 O2 V1 0.000(1) 5_655 . . . ?
O4 V2 O2 Cu1 113.7(2) 5_655 . . 7_546 ?
O4 V2 O2 Cu1 180.000(1) 5_655 . . . ?
O4 V2 O2 Cu1 -113.7(2) 5_655 . . 7_556 ?
O4 V2 O3 Cu2 -107.2(3) 5_655 . . 3_545 ?
O4 V2 O3 Cu2 107.2(3) 5_655 . . 3 ?
O2 V1 O1 Cu2 180.000(0) . . . . ?
O2 V1 O1 Cu1 0.000(0) . . . . ?
O2 V2 O3 Cu2 72.8(3) . . . 3_545 ?
O2 V2 O3 Cu2 -72.8(3) . . . 3 ?
O6 V1 O1 Cu2 0.000(0) . . . . ?
O6 V1 O1 Cu1 180.000(0) . . . . ?
O3 V2 O2 V1 180.000(0) . . . . ?
O3 V2 O2 Cu1 0.000(1) . . . . ?
O3 V2 O2 Cu1 66.3(2) . . . 7_556 ?
O3 V2 O2 Cu1 -66.3(2) . . . 7_546 ?
O3 Cu2 O1 V1 -130.58(9) 7_556 . . . ?
O3 Cu2 O1 V1 130.58(9) 7_546 . . . ?
O3 Cu2 O1 V1 49.42(9) 3_445 . . . ?
O3 Cu2 O1 V1 -49.42(9) 3_455 . . . ?
O3 Cu2 O1 Cu1 49.42(9) 7_556 . . . ?
O3 Cu2 O1 Cu1 -130.58(9) 3_445 . . . ?
O3 Cu2 O1 Cu1 130.58(9) 3_455 . . . ?
O3 Cu2 O1 Cu1 -49.42(9) 7_546 . . . ?

_shelx_res_file                  
;
TITL cuvmo_cu_disorder_a.res in C2/m
    cuvmo_cu_disorder.res
    created by SHELXL-2019/3 at 16:40:45 on 14-Apr-2025
REM Old TITL cuvmo_cu_disorder_a.res in C2/m
REM SHELXT solution in C2/m: R1 0.189, Rweak 0.008, Alpha 0.042
REM <I/s> 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: O13 V Cu4
CELL 0.71073 15.3222 3.6326 7.3249 90 104.843 90
ZERR 2 0.0009 0.0002 0.0004 0 0.005 0
LATT 7
SYMM -X,+Y,-Z
SFAC Cu Mo O V
UNIT 3.01 0.87 22 7.13
EADP V1 Mo1
EXYZ V1 Mo1

L.S. 4 0 0
PLAN  1
TEMP 11
CONF
list 4
MORE -1
fmap 2 53
acta
REM <olex2.extras>
REM <HklSrc "%.\\CuVMo_Cu_disorder.hkl">
REM </olex2.extras>

WGHT    0.054700    7.077900
FVAR       0.41993   0.78316
V1    4    0.112798    0.000000    0.156728    20.50000    0.02258    0.00787 =
         0.02050    0.00000    0.01654    0.00000
MO1   2    0.112798    0.000000    0.156728   -20.50000    0.02258    0.00787 =
         0.02050    0.00000    0.01654    0.00000
V2    4    0.329637    0.000000    0.156165    10.50000    0.00546    0.00538 =
         0.01096    0.00000    0.00404    0.00000
CU2   1    0.000000    0.000000    0.500000    10.25000    0.02733    0.17568 =
         0.04188    0.00000    0.02432    0.00000
CU1   1    0.235953    0.000000    0.551557     0.12674    0.03876    0.03190 =
         0.01492    0.00000    0.00688    0.00000
O5    3    0.815658    0.000000    0.073124    10.50000    0.01819    0.01257 =
         0.02268    0.00000    0.01018    0.00000
O4    3    0.631976    0.000000    0.103506    10.50000    0.01660    0.01039 =
         0.02121    0.00000    0.01027    0.00000
O2    3    0.254238    0.000000    0.297321    10.50000    0.01265    0.02962 =
         0.02133    0.00000    0.00659    0.00000
O1    3    0.090932    0.000000    0.367728    10.50000    0.01754    0.02398 =
         0.02389    0.00000    0.01077    0.00000
O6    3    0.000000    0.000000    0.000000    10.25000    0.01231    0.01714 =
         0.02508    0.00000   -0.00093    0.00000
O3    3    0.428426    0.000000    0.306139    10.50000    0.01514    0.02742 =
         0.02441    0.00000    0.00579    0.00000
HKLF 4




REM  cuvmo_cu_disorder_a.res in C2/m
REM wR2 = 0.1140, GooF = S = 1.121, Restrained GooF = 1.121 for all data
REM R1 = 0.0423 for 603 Fo > 4sig(Fo) and 0.0438 for all 637 data
REM 59 parameters refined using 0 restraints

END

WGHT      0.0547      7.0820

REM Highest difference peak  1.378,  deepest hole -1.825,  1-sigma level  0.223
Q1    1   0.0000  0.1362  0.5000  10.50000  0.05    1.38
;
_shelx_res_checksum              66254
_olex2_submission_special_instructions 'No special instructions were received'
