# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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
_audit_block_doi                 10.25505/fiz.icsd.cc2f26tk
_database_code_depnum_ccdc_archive 'CCDC 2236458'
loop_
_audit_author_name
_audit_author_address
'Qiuyuan Feng'
;Xinjiang Normal University
China
;
_audit_update_record             
;
2023-01-13 deposited with the CCDC.	2023-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            Cs2Zn4V4O15
_chemical_formula_weight         971.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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                   15.724(4)
_cell_length_b                   5.3548(15)
_cell_length_c                   20.921(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.572(11)
_cell_angle_gamma                90.00
_cell_volume                     1719.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    3585
_cell_measurement_theta_min      3.65
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1768
_exptl_absorpt_coefficient_mu    11.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.058
_exptl_absorpt_correction_T_max  0.106
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13509
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         27.50
_reflns_number_total             1966
_reflns_number_gt                1634
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_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)+(0.0000P)²+1.7187P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00105(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1966
_refine_ls_number_parameters     115
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0732
_refine_ls_wR_factor_gt          0.0641
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_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
Cs1 Cs 0.37593(2) 0.25599(5) 0.323430(15) 0.03213(13) Uani 1 1 d . . .
Zn1 Zn 0.33857(3) -0.22051(8) 0.60799(2) 0.01524(14) Uani 1 1 d . . .
Zn2 Zn 0.41880(3) 0.28971(9) 0.54286(2) 0.01645(14) Uani 1 1 d . . .
V1 V 0.59621(5) 0.73049(12) 0.30647(4) 0.01618(17) Uani 1 1 d . . .
V2 V 0.37008(4) -0.23498(11) 0.45563(3) 0.01350(17) Uani 1 1 d . . .
O1 O 0.36107(18) -0.3840(5) 0.52954(14) 0.0188(6) Uani 1 1 d . . .
O2 O 0.60875(19) 0.8890(5) 0.38152(14) 0.0204(6) Uani 1 1 d . . .
O3 O 0.3816(2) 0.0758(5) 0.46853(16) 0.0274(7) Uani 1 1 d . . .
O4 O 0.45740(18) -0.3545(6) 0.43144(15) 0.0243(7) Uani 1 1 d . . .
O5 O 0.6771(2) 0.7959(7) 0.27341(19) 0.0366(8) Uani 1 1 d . . .
O6 O 0.5930(2) 0.4200(5) 0.32068(15) 0.0264(7) Uani 1 1 d . . .
O7 O 0.28345(19) -0.2941(6) 0.39388(16) 0.0244(7) Uani 1 1 d . . .
O8 O 0.5000 0.8297(9) 0.2500 0.0409(14) Uani 1 2 d S . .


_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
Cs1 O5 3.081(4) 3_445 ?
Cs1 O4 3.137(3) 1_565 ?
Cs1 O3 3.168(3) . ?
Cs1 O5 3.184(4) 2_645 ?
Cs1 O6 3.278(3) 2_655 ?
Cs1 O7 3.320(3) 1_565 ?
Cs1 O5 3.525(4) 2_655 ?
Cs1 O6 3.537(3) . ?
Cs1 O8 3.561(3) 1_545 ?
Cs1 O7 3.728(3) . ?
Cs1 V1 3.8146(11) 2_655 ?
Cs1 V2 3.8316(11) . ?
Zn1 O7 1.912(3) 7_546 ?
Zn1 O2 1.951(3) 5_666 ?
Zn1 O6 1.956(3) 5_656 ?
Zn1 O1 1.959(3) . ?
Zn1 Cs1 4.4095(13) 5_656 ?
Zn1 Cs1 4.4209(14) 6_556 ?
Zn2 O3 1.917(3) . ?
Zn2 O4 1.935(3) 5_656 ?
Zn2 O1 1.961(3) 1_565 ?
Zn2 O2 1.976(3) 5_666 ?
Zn2 V2 3.1283(10) 1_565 ?
V1 O5 1.613(4) . ?
V1 O6 1.692(3) . ?
V1 O2 1.758(3) . ?
V1 O8 1.7855(16) . ?
V1 Cs1 3.8146(11) 2_655 ?
V1 Cs1 4.0017(11) 2_665 ?
V1 Cs1 4.3372(14) 3 ?
V2 O4 1.689(3) . ?
V2 O3 1.689(3) . ?
V2 O7 1.691(3) . ?
V2 O1 1.773(3) . ?
V2 Zn2 3.1283(10) 1_545 ?
V2 Cs1 3.8986(11) 1_545 ?
O1 Zn2 1.961(3) 1_545 ?
O2 Zn1 1.951(3) 5_666 ?
O2 Zn2 1.976(3) 5_666 ?
O4 Zn2 1.935(3) 5_656 ?
O4 Cs1 3.137(3) 1_545 ?
O5 Cs1 3.081(4) 3 ?
O5 Cs1 3.184(4) 2_665 ?
O5 Cs1 3.525(4) 2_655 ?
O6 Zn1 1.956(3) 5_656 ?
O6 Cs1 3.278(3) 2_655 ?
O7 Zn1 1.912(3) 7_546 ?
O7 Cs1 3.320(3) 1_545 ?
O8 V1 1.7855(16) 2_655 ?
O8 Cs1 3.561(3) 2_665 ?
O8 Cs1 3.561(3) 1_565 ?

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 Cs1 O4 115.07(9) 3_445 1_565 ?
O5 Cs1 O3 99.29(9) 3_445 . ?
O4 Cs1 O3 65.81(8) 1_565 . ?
O5 Cs1 O5 74.43(8) 3_445 2_645 ?
O4 Cs1 O5 169.26(9) 1_565 2_645 ?
O3 Cs1 O5 108.84(9) . 2_645 ?
O5 Cs1 O6 90.72(9) 3_445 2_655 ?
O4 Cs1 O6 111.42(8) 1_565 2_655 ?
O3 Cs1 O6 169.85(8) . 2_655 ?
O5 Cs1 O6 72.11(8) 2_645 2_655 ?
O5 Cs1 O7 65.82(9) 3_445 1_565 ?
O4 Cs1 O7 49.25(7) 1_565 1_565 ?
O3 Cs1 O7 73.70(8) . 1_565 ?
O5 Cs1 O7 139.88(8) 2_645 1_565 ?
O6 Cs1 O7 112.42(8) 2_655 1_565 ?
O5 Cs1 O5 69.65(8) 3_445 2_655 ?
O4 Cs1 O5 82.94(9) 1_565 2_655 ?
O3 Cs1 O5 138.98(8) . 2_655 ?
O5 Cs1 O5 105.81(11) 2_645 2_655 ?
O6 Cs1 O5 46.80(8) 2_655 2_655 ?
O7 Cs1 O5 65.69(8) 1_565 2_655 ?
O5 Cs1 O6 152.73(8) 3_445 . ?
O4 Cs1 O6 66.57(7) 1_565 . ?
O3 Cs1 O6 105.38(8) . . ?
O5 Cs1 O6 107.57(8) 2_645 . ?
O6 Cs1 O6 65.21(9) 2_655 . ?
O7 Cs1 O6 110.15(7) 1_565 . ?
O5 Cs1 O6 83.99(8) 2_655 . ?
O5 Cs1 O8 120.58(7) 3_445 1_545 ?
O4 Cs1 O8 124.12(6) 1_565 1_545 ?
O3 Cs1 O8 108.32(7) . 1_545 ?
O5 Cs1 O8 47.28(7) 2_645 1_545 ?
O6 Cs1 O8 64.50(7) 2_655 1_545 ?
O7 Cs1 O8 172.14(7) 1_565 1_545 ?
O5 Cs1 O8 111.17(8) 2_655 1_545 ?
O6 Cs1 O8 62.03(7) . 1_545 ?
O5 Cs1 O7 74.62(8) 3_445 . ?
O4 Cs1 O7 111.96(8) 1_565 . ?
O3 Cs1 O7 46.57(7) . . ?
O5 Cs1 O7 64.50(8) 2_645 . ?
O6 Cs1 O7 136.44(7) 2_655 . ?
O7 Cs1 O7 98.72(8) 1_565 . ?
O5 Cs1 O7 144.25(8) 2_655 . ?
O6 Cs1 O7 131.57(7) . . ?
O8 Cs1 O7 87.80(7) 1_545 . ?
O5 Cs1 V1 88.70(7) 3_445 2_655 ?
O4 Cs1 V1 88.74(7) 1_565 2_655 ?
O3 Cs1 V1 154.40(5) . 2_655 ?
O5 Cs1 V1 96.71(7) 2_645 2_655 ?
O6 Cs1 V1 26.22(5) 2_655 2_655 ?
O7 Cs1 V1 87.84(6) 1_565 2_655 ?
O5 Cs1 V1 24.99(6) 2_655 2_655 ?
O6 Cs1 V1 64.03(5) . 2_655 ?
O8 Cs1 V1 87.77(6) 1_545 2_655 ?
O7 Cs1 V1 157.39(5) . 2_655 ?
O5 Cs1 V2 96.36(7) 3_445 . ?
O4 Cs1 V2 90.37(7) 1_565 . ?
O3 Cs1 V2 25.77(5) . . ?
O5 Cs1 V2 83.35(7) 2_645 . ?
O6 Cs1 V2 151.61(5) 2_655 . ?
O7 Cs1 V2 95.50(6) 1_565 . ?
O5 Cs1 V2 159.70(6) 2_655 . ?
O6 Cs1 V2 110.92(5) . . ?
O8 Cs1 V2 88.45(5) 1_545 . ?
O7 Cs1 V2 25.80(5) . . ?
V1 Cs1 V2 174.756(17) 2_655 . ?
O7 Zn1 O2 111.39(13) 7_546 5_666 ?
O7 Zn1 O6 114.89(14) 7_546 5_656 ?
O2 Zn1 O6 105.15(12) 5_666 5_656 ?
O7 Zn1 O1 111.38(13) 7_546 . ?
O2 Zn1 O1 110.55(12) 5_666 . ?
O6 Zn1 O1 103.03(12) 5_656 . ?
O7 Zn1 Cs1 162.62(10) 7_546 5_656 ?
O2 Zn1 Cs1 68.00(9) 5_666 5_656 ?
O6 Zn1 Cs1 51.40(10) 5_656 5_656 ?
O1 Zn1 Cs1 84.07(8) . 5_656 ?
O7 Zn1 Cs1 86.14(10) 7_546 6_556 ?
O2 Zn1 Cs1 88.02(9) 5_666 6_556 ?
O6 Zn1 Cs1 43.10(10) 5_656 6_556 ?
O1 Zn1 Cs1 145.77(8) . 6_556 ?
Cs1 Zn1 Cs1 76.495(15) 5_656 6_556 ?
O3 Zn2 O4 116.32(14) . 5_656 ?
O3 Zn2 O1 111.54(13) . 1_565 ?
O4 Zn2 O1 106.64(13) 5_656 1_565 ?
O3 Zn2 O2 106.18(13) . 5_666 ?
O4 Zn2 O2 104.29(13) 5_656 5_666 ?
O1 Zn2 O2 111.72(12) 1_565 5_666 ?
O3 Zn2 V2 91.16(9) . 1_565 ?
O4 Zn2 V2 96.90(10) 5_656 1_565 ?
O1 Zn2 V2 31.25(8) 1_565 1_565 ?
O2 Zn2 V2 142.42(9) 5_666 1_565 ?
O5 V1 O6 110.21(18) . . ?
O5 V1 O2 109.42(17) . . ?
O6 V1 O2 108.62(15) . . ?
O5 V1 O8 106.58(15) . . ?
O6 V1 O8 110.80(18) . . ?
O2 V1 O8 111.19(14) . . ?
O5 V1 Cs1 67.40(14) . 2_655 ?
O6 V1 Cs1 58.88(11) . 2_655 ?
O2 V1 Cs1 161.81(10) . 2_655 ?
O8 V1 Cs1 86.50(11) . 2_655 ?
O5 V1 Cs1 48.93(13) . 2_665 ?
O6 V1 Cs1 145.33(12) . 2_665 ?
O2 V1 Cs1 105.04(10) . 2_665 ?
O8 V1 Cs1 62.86(10) . 2_665 ?
Cs1 V1 Cs1 86.45(3) 2_655 2_665 ?
O5 V1 Cs1 31.56(14) . 3 ?
O6 V1 Cs1 94.90(11) . 3 ?
O2 V1 Cs1 89.84(10) . 3 ?
O8 V1 Cs1 137.98(7) . 3 ?
Cs1 V1 Cs1 78.906(17) 2_655 3 ?
Cs1 V1 Cs1 76.965(16) 2_665 3 ?
O5 V1 Cs1 150.88(14) . . ?
O6 V1 Cs1 50.20(11) . . ?
O2 V1 Cs1 98.33(9) . . ?
O8 V1 Cs1 69.78(11) . . ?
Cs1 V1 Cs1 83.49(2) 2_655 . ?
Cs1 V1 Cs1 132.03(2) 2_665 . ?
Cs1 V1 Cs1 144.98(2) 3 . ?
O4 V2 O3 110.79(16) . . ?
O4 V2 O7 105.81(15) . . ?
O3 V2 O7 110.30(15) . . ?
O4 V2 O1 108.39(14) . . ?
O3 V2 O1 109.28(15) . . ?
O7 V2 O1 112.22(15) . . ?
O4 V2 Zn2 75.81(11) . 1_545 ?
O3 V2 Zn2 134.76(11) . 1_545 ?
O7 V2 Zn2 110.35(11) . 1_545 ?
O1 V2 Zn2 35.01(9) . 1_545 ?
O4 V2 Cs1 83.96(11) . . ?
O3 V2 Cs1 54.60(11) . . ?
O7 V2 Cs1 73.67(11) . . ?
O1 V2 Cs1 163.22(9) . . ?
Zn2 V2 Cs1 159.72(2) 1_545 . ?
O4 V2 Cs1 51.42(10) . 1_545 ?
O3 V2 Cs1 141.61(12) . 1_545 ?
O7 V2 Cs1 57.76(11) . 1_545 ?
O1 V2 Cs1 108.84(9) . 1_545 ?
Zn2 V2 Cs1 78.72(3) 1_545 1_545 ?
Cs1 V2 Cs1 87.69(3) . 1_545 ?
V2 O1 Zn1 126.37(15) . . ?
V2 O1 Zn2 113.74(14) . 1_545 ?
Zn1 O1 Zn2 116.20(14) . 1_545 ?
V1 O2 Zn1 120.14(15) . 5_666 ?
V1 O2 Zn2 118.67(15) . 5_666 ?
Zn1 O2 Zn2 120.82(14) 5_666 5_666 ?
V2 O3 Zn2 136.15(19) . . ?
V2 O3 Cs1 99.63(13) . . ?
Zn2 O3 Cs1 122.36(12) . . ?
V2 O4 Zn2 133.09(18) . 5_656 ?
V2 O4 Cs1 103.69(12) . 1_545 ?
Zn2 O4 Cs1 123.22(13) 5_656 1_545 ?
V1 O5 Cs1 132.53(19) . 3 ?
V1 O5 Cs1 108.61(17) . 2_665 ?
Cs1 O5 Cs1 112.07(11) 3 2_665 ?
V1 O5 Cs1 87.61(15) . 2_655 ?
Cs1 O5 Cs1 103.53(10) 3 2_655 ?
Cs1 O5 Cs1 105.81(11) 2_665 2_655 ?
V1 O6 Zn1 129.65(17) . 5_656 ?
V1 O6 Cs1 94.90(13) . 2_655 ?
Zn1 O6 Cs1 112.82(12) 5_656 2_655 ?
V1 O6 Cs1 108.24(13) . . ?
Zn1 O6 Cs1 102.98(12) 5_656 . ?
Cs1 O6 Cs1 106.63(8) 2_655 . ?
V2 O7 Zn1 130.24(19) . 7_546 ?
V2 O7 Cs1 96.73(12) . 1_545 ?
Zn1 O7 Cs1 123.71(12) 7_546 1_545 ?
V2 O7 Cs1 80.53(11) . . ?
Zn1 O7 Cs1 115.83(12) 7_546 . ?
Cs1 O7 Cs1 98.72(8) 1_545 . ?
V1 O8 V1 145.4(3) 2_655 . ?
V1 O8 Cs1 111.72(8) 2_655 2_665 ?
V1 O8 Cs1 90.64(8) . 2_665 ?
V1 O8 Cs1 90.64(8) 2_655 1_565 ?
V1 O8 Cs1 111.72(8) . 1_565 ?
Cs1 O8 Cs1 100.26(12) 2_665 1_565 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.202
