# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_FB48_P-1
_database_code_depnum_ccdc_archive 'CCDC 2539264'
loop_
_audit_author_name
_audit_author_address
'Vivien Wessels'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2026-03-19 deposited with the CCDC.	2026-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Li O8 Pr W2'
_chemical_formula_weight         643.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 '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'
Pr Pr -0.2180 2.8214 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.10280(10)
_cell_length_b                   7.35610(10)
_cell_length_c                   7.47920(10)
_cell_angle_alpha                114.3560(10)
_cell_angle_beta                 115.5550(10)
_cell_angle_gamma                91.0630(10)
_cell_volume                     311.863(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    37481
_cell_measurement_theta_min      3.131
_cell_measurement_theta_max      32.494

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.853
_exptl_crystal_F_000             548
_exptl_transmission_factor_min   0.4213
_exptl_transmission_factor_max   0.7535
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    44.482
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4213
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_process_details   
; 
 multi-scan absorption correction using SADABS 
(G. M. Sheldrick, (1996). SADABS. Program for Empirical 
Absorption Correction. University of Göttingen, Germany.)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37481
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.131
_diffrn_reflns_theta_max         32.494
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             2224
_reflns_number_gt                2097
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0116P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.00703(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2224
_refine_ls_number_parameters     110
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0256
_refine_ls_wR_factor_gt          0.0253
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.25833(2) 0.79567(2) 0.52636(2) 0.00504(3) Uani 1 1 d . . . . .
W2 W 0.35458(2) 0.39597(2) 0.21270(2) 0.00493(3) Uani 1 1 d . . . . .
Pr1 Pr 0.81880(2) 0.21613(2) 0.04482(2) 0.00571(3) Uani 1 1 d . . . . .
Li1 Li -0.2613(11) 0.8187(11) 0.4818(15) 0.0257(14) Uani 1 1 d . . . . .
O1 O 0.2940(4) 0.4851(3) 0.0151(4) 0.0112(3) Uani 1 1 d . . . . .
O2 O 0.1818(4) 0.8639(3) 0.3066(3) 0.0102(3) Uani 1 1 d . . . . .
O3 O 0.0397(3) 0.8028(3) 0.5870(4) 0.0099(3) Uani 1 1 d . . . . .
O4 O 0.4442(3) 1.0369(3) 0.7512(3) 0.0112(3) Uani 1 1 d . . . . .
O5 O 0.1799(3) 0.1416(3) 0.0630(3) 0.0095(3) Uani 1 1 d . . . . .
O6 O 0.6162(3) 0.3302(3) 0.2429(3) 0.0078(3) Uani 1 1 d . . . . .
O7 O 0.1372(3) 0.4899(3) 0.3010(3) 0.0078(3) Uani 1 1 d . . . . .
O8 O 0.5156(3) 0.6730(3) 0.4889(3) 0.0061(3) Uani 1 1 d . . . . .


_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
W1 O2 1.7804(19) . ?
W1 O3 1.792(2) . ?
W1 O4 1.804(2) . ?
W1 O7 2.047(2) . ?
W1 O8 2.1277(19) . ?
W1 O6 2.1564(18) 2_666 ?
W1 Li1 2.862(7) 2_576 ?
W1 W2 3.22257(14) . ?
W1 Pr1 3.51244(15) 2_666 ?
W2 O1 1.750(2) . ?
W2 O5 1.812(2) . ?
W2 O6 1.8710(19) . ?
W2 O7 1.9596(19) . ?
W2 O8 2.0327(19) . ?
W2 O8 2.2944(18) 2_666 ?
W2 Li1 3.309(7) 1_655 ?
W2 Pr1 3.48275(18) 1_455 ?
Pr1 O7 2.399(2) 1_655 ?
Pr1 O6 2.4140(18) . ?
Pr1 O5 2.4149(19) 2_655 ?
Pr1 O2 2.4431(19) 2_665 ?
Pr1 O4 2.466(2) 1_544 ?
Pr1 O1 2.498(2) 2_665 ?
Pr1 O3 2.559(2) 2_666 ?
Pr1 O5 2.590(2) 1_655 ?
Pr1 Li1 3.696(8) 2_666 ?
Pr1 Li1 3.784(9) 1_644 ?
Li1 O8 1.928(7) 1_455 ?
Li1 O3 1.959(7) . ?
Li1 O2 2.099(8) 2_576 ?
Li1 O4 2.341(8) 2_576 ?

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
O2 W1 O3 106.61(10) . . ?
O2 W1 O4 97.16(10) . . ?
O3 W1 O4 101.51(10) . . ?
O2 W1 O7 91.37(9) . . ?
O3 W1 O7 91.79(9) . . ?
O4 W1 O7 161.37(9) . . ?
O2 W1 O8 95.09(8) . . ?
O3 W1 O8 153.46(8) . . ?
O4 W1 O8 90.48(9) . . ?
O7 W1 O8 72.23(7) . . ?
O2 W1 O6 167.76(8) . 2_666 ?
O3 W1 O6 83.47(8) . 2_666 ?
O4 W1 O6 87.36(9) . 2_666 ?
O7 W1 O6 81.21(8) . 2_666 ?
O8 W1 O6 73.43(7) . 2_666 ?
O2 W1 Li1 46.96(19) . 2_576 ?
O3 W1 Li1 94.51(15) . 2_576 ?
O4 W1 Li1 54.69(19) . 2_576 ?
O7 W1 Li1 137.82(19) . 2_576 ?
O8 W1 Li1 111.62(14) . 2_576 ?
O6 W1 Li1 140.94(19) 2_666 2_576 ?
O2 W1 W2 86.02(6) . . ?
O3 W1 W2 126.93(7) . . ?
O4 W1 W2 128.42(7) . . ?
O7 W1 W2 35.54(5) . . ?
O8 W1 W2 38.18(5) . . ?
O6 W1 W2 82.29(5) 2_666 . ?
Li1 W1 W2 126.67(16) 2_576 . ?
O2 W1 Pr1 149.21(7) . 2_666 ?
O3 W1 Pr1 44.35(7) . 2_666 ?
O4 W1 Pr1 82.57(7) . 2_666 ?
O7 W1 Pr1 98.46(5) . 2_666 ?
O8 W1 Pr1 115.68(5) . 2_666 ?
O6 W1 Pr1 42.55(5) 2_666 2_666 ?
Li1 W1 Pr1 114.83(17) 2_576 2_666 ?
W2 W1 Pr1 118.307(4) . 2_666 ?
O1 W2 O5 106.03(10) . . ?
O1 W2 O6 100.70(9) . . ?
O5 W2 O6 100.71(9) . . ?
O1 W2 O7 97.59(9) . . ?
O5 W2 O7 85.45(9) . . ?
O6 W2 O7 158.18(8) . . ?
O1 W2 O8 96.62(9) . . ?
O5 W2 O8 152.48(9) . . ?
O6 W2 O8 89.99(8) . . ?
O7 W2 O8 76.10(8) . . ?
O1 W2 O8 170.08(9) . 2_666 ?
O5 W2 O8 83.71(8) . 2_666 ?
O6 W2 O8 75.12(7) . 2_666 ?
O7 W2 O8 84.90(8) . 2_666 ?
O8 W2 O8 74.58(8) . 2_666 ?
O1 W2 W1 90.56(7) . . ?
O5 W2 W1 122.57(7) . . ?
O6 W2 W1 130.19(6) . . ?
O7 W2 W1 37.38(6) . . ?
O8 W2 W1 40.31(5) . . ?
O8 W2 W1 85.60(5) 2_666 . ?
O1 W2 Li1 76.55(16) . 1_655 ?
O5 W2 Li1 170.20(14) . 1_655 ?
O6 W2 Li1 69.49(13) . 1_655 ?
O7 W2 Li1 103.71(14) . 1_655 ?
O8 W2 Li1 32.36(15) . 1_655 ?
O8 W2 Li1 93.53(15) 2_666 1_655 ?
W1 W2 Li1 66.38(13) . 1_655 ?
O1 W2 Pr1 94.37(8) . 1_455 ?
O5 W2 Pr1 46.41(7) . 1_455 ?
O6 W2 Pr1 146.83(6) . 1_455 ?
O7 W2 Pr1 41.54(6) . 1_455 ?
O8 W2 Pr1 117.58(5) . 1_455 ?
O8 W2 Pr1 93.83(5) 2_666 1_455 ?
W1 W2 Pr1 78.485(4) . 1_455 ?
Li1 W2 Pr1 143.36(12) 1_655 1_455 ?
O7 Pr1 O6 98.51(7) 1_655 . ?
O7 Pr1 O5 123.37(7) 1_655 2_655 ?
O6 Pr1 O5 111.17(7) . 2_655 ?
O7 Pr1 O2 99.73(7) 1_655 2_665 ?
O6 Pr1 O2 143.77(7) . 2_665 ?
O5 Pr1 O2 83.86(7) 2_655 2_665 ?
O7 Pr1 O4 158.93(7) 1_655 1_544 ?
O6 Pr1 O4 76.62(7) . 1_544 ?
O5 Pr1 O4 76.91(7) 2_655 1_544 ?
O2 Pr1 O4 75.12(7) 2_665 1_544 ?
O7 Pr1 O1 76.20(7) 1_655 2_665 ?
O6 Pr1 O1 76.09(7) . 2_665 ?
O5 Pr1 O1 155.76(7) 2_655 2_665 ?
O2 Pr1 O1 78.26(7) 2_665 2_665 ?
O4 Pr1 O1 82.73(7) 1_544 2_665 ?
O7 Pr1 O3 75.44(7) 1_655 2_666 ?
O6 Pr1 O3 64.11(6) . 2_666 ?
O5 Pr1 O3 76.10(7) 2_655 2_666 ?
O2 Pr1 O3 151.36(6) 2_665 2_666 ?
O4 Pr1 O3 118.77(7) 1_544 2_666 ?
O1 Pr1 O3 126.08(7) 2_665 2_666 ?
O7 Pr1 O5 61.63(6) 1_655 1_655 ?
O6 Pr1 O5 147.43(6) . 1_655 ?
O5 Pr1 O5 68.05(8) 2_655 1_655 ?
O2 Pr1 O5 68.40(7) 2_665 1_655 ?
O4 Pr1 O5 131.12(7) 1_544 1_655 ?
O1 Pr1 O5 118.77(7) 2_665 1_655 ?
O3 Pr1 O5 85.06(6) 2_666 1_655 ?
O7 Pr1 W2 32.81(5) 1_655 1_655 ?
O6 Pr1 W2 130.18(5) . 1_655 ?
O5 Pr1 W2 97.87(5) 2_655 1_655 ?
O2 Pr1 W2 76.38(5) 2_665 1_655 ?
O4 Pr1 W2 151.41(5) 1_544 1_655 ?
O1 Pr1 W2 93.71(5) 2_665 1_655 ?
O3 Pr1 W2 86.22(5) 2_666 1_655 ?
O5 Pr1 W2 30.43(4) 1_655 1_655 ?
O7 Pr1 W1 93.51(5) 1_655 2_666 ?
O6 Pr1 W1 37.16(4) . 2_666 ?
O5 Pr1 W1 84.19(5) 2_655 2_666 ?
O2 Pr1 W1 165.62(5) 2_665 2_666 ?
O4 Pr1 W1 94.38(5) 1_544 2_666 ?
O1 Pr1 W1 110.61(5) 2_665 2_666 ?
O3 Pr1 W1 29.31(5) 2_666 2_666 ?
O5 Pr1 W1 114.06(5) 1_655 2_666 ?
W2 Pr1 W1 113.236(4) 1_655 2_666 ?
O7 Pr1 Li1 59.64(12) 1_655 2_666 ?
O6 Pr1 Li1 92.74(13) . 2_666 ?
O5 Pr1 Li1 71.46(13) 2_655 2_666 ?
O2 Pr1 Li1 123.48(13) 2_665 2_666 ?
O4 Pr1 Li1 140.20(12) 1_544 2_666 ?
O1 Pr1 Li1 132.39(13) 2_665 2_666 ?
O3 Pr1 Li1 30.07(12) 2_666 2_666 ?
O5 Pr1 Li1 55.36(12) 1_655 2_666 ?
W2 Pr1 Li1 58.66(11) 1_655 2_666 ?
W1 Pr1 Li1 59.38(11) 2_666 2_666 ?
O7 Pr1 Li1 121.29(11) 1_655 1_644 ?
O6 Pr1 Li1 139.52(12) . 1_644 ?
O5 Pr1 Li1 54.30(12) 2_655 1_644 ?
O2 Pr1 Li1 30.80(11) 2_665 1_644 ?
O4 Pr1 Li1 63.60(11) 1_544 1_644 ?
O1 Pr1 Li1 104.65(12) 2_665 1_644 ?
O3 Pr1 Li1 129.26(11) 2_666 1_644 ?
O5 Pr1 Li1 68.41(11) 1_655 1_644 ?
W2 Pr1 Li1 90.30(10) 1_655 1_644 ?
W1 Pr1 Li1 135.39(10) 2_666 1_644 ?
Li1 Pr1 Li1 112.62(15) 2_666 1_644 ?
O8 Li1 O3 128.3(4) 1_455 . ?
O8 Li1 O2 112.0(4) 1_455 2_576 ?
O3 Li1 O2 93.4(3) . 2_576 ?
O8 Li1 O4 104.4(3) 1_455 2_576 ?
O3 Li1 O4 126.0(3) . 2_576 ?
O2 Li1 O4 74.3(2) 2_576 2_576 ?
O8 Li1 W1 124.5(3) 1_455 2_576 ?
O3 Li1 W1 103.6(3) . 2_576 ?
O2 Li1 W1 38.31(13) 2_576 2_576 ?
O4 Li1 W1 38.98(12) 2_576 2_576 ?
O8 Li1 W2 34.35(16) 1_455 1_455 ?
O3 Li1 W2 120.0(3) . 1_455 ?
O2 Li1 W2 142.6(3) 2_576 1_455 ?
O4 Li1 W2 96.0(3) 2_576 1_455 ?
W1 Li1 W2 132.4(3) 2_576 1_455 ?
O8 Li1 Pr1 94.4(3) 1_455 2_666 ?
O3 Li1 Pr1 40.88(18) . 2_666 ?
O2 Li1 Pr1 87.1(3) 2_576 2_666 ?
O4 Li1 Pr1 157.3(3) 2_576 2_666 ?
W1 Li1 Pr1 119.1(2) 2_576 2_666 ?
W2 Li1 Pr1 106.69(18) 1_455 2_666 ?
O8 Li1 Pr1 82.5(3) 1_455 1_466 ?
O3 Li1 Pr1 95.8(3) . 1_466 ?
O2 Li1 Pr1 36.58(16) 2_576 1_466 ?
O4 Li1 Pr1 102.2(2) 2_576 1_466 ?
W1 Li1 Pr1 73.14(17) 2_576 1_466 ?
W2 Li1 Pr1 116.9(2) 1_455 1_466 ?
Pr1 Li1 Pr1 67.38(15) 2_666 1_466 ?
W2 O1 Pr1 139.90(11) . 2_665 ?
W1 O2 Li1 94.7(2) . 2_576 ?
W1 O2 Pr1 144.62(11) . 2_665 ?
Li1 O2 Pr1 112.6(2) 2_576 2_665 ?
W1 O3 Li1 144.6(3) . . ?
W1 O3 Pr1 106.34(9) . 2_666 ?
Li1 O3 Pr1 109.1(3) . 2_666 ?
W1 O4 Li1 86.3(2) . 2_576 ?
W1 O4 Pr1 146.82(11) . 1_566 ?
Li1 O4 Pr1 117.7(2) 2_576 1_566 ?
W2 O5 Pr1 142.93(11) . 2_655 ?
W2 O5 Pr1 103.17(8) . 1_455 ?
Pr1 O5 Pr1 111.95(8) 2_655 1_455 ?
W2 O6 W1 111.74(9) . 2_666 ?
W2 O6 Pr1 143.21(10) . . ?
W1 O6 Pr1 100.29(7) 2_666 . ?
W2 O7 W1 107.08(9) . . ?
W2 O7 Pr1 105.65(8) . 1_455 ?
W1 O7 Pr1 145.49(9) . 1_455 ?
Li1 O8 W2 113.3(3) 1_655 . ?
Li1 O8 W1 123.6(2) 1_655 . ?
W2 O8 W1 101.51(8) . . ?
Li1 O8 W2 112.7(3) 1_655 2_666 ?
W2 O8 W2 105.42(8) . 2_666 ?
W1 O8 W2 97.93(7) . 2_666 ?

_refine_diff_density_max         1.536
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.251

####################################################################### 
# 
# 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_mo_MH057F_0m
_database_code_depnum_ccdc_archive 'CCDC 2539263'
loop_
_audit_author_name
_audit_author_address
'Vivien Wessels'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2026-03-19 deposited with the CCDC.	2026-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'La Li O8 W2'
_chemical_formula_weight         641.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 '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'
La La -0.2871 2.4523 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   5.3352(3)
_cell_length_b                   5.3352(3)
_cell_length_c                   11.5736(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     329.44(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1957
_cell_measurement_theta_min      4.206
_cell_measurement_theta_max      29.724

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.468
_exptl_crystal_F_000             544
_exptl_transmission_factor_min   0.5423
_exptl_transmission_factor_max   0.7490
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    41.199
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
; 
 multi-scan absorption correction using SADABS 
(G. M. Sheldrick, (1996). SADABS. Program for Empirical 
Absorption Correction. University of Göttingen, Germany.)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1957
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.206
_diffrn_reflns_theta_max         29.724
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             242
_reflns_number_gt                241
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+65.9705P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         242
_refine_ls_number_parameters     16
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1262
_refine_ls_wR_factor_gt          0.1260
_refine_ls_goodness_of_fit_ref   1.747
_refine_ls_restrained_S_all      1.747
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.0000 0.2500 0.1250 0.0138(18) Uani 0.54(2) 4 d S T P A 1
Li1 Li 0.0000 0.2500 0.1250 0.0138(18) Uani 0.46(2) 4 d S T P A 2
W1 W 0.5000 0.7500 0.1250 0.0112(8) Uani 1 4 d S T P A .
O1 O 0.262(3) 0.603(3) 0.0404(12) 0.012(3) Uani 1 1 d . . . . .


_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
La1 O1 2.495(14) 3 ?
La1 O1 2.495(14) 9_565 ?
La1 O1 2.495(14) 14_545 ?
La1 O1 2.495(14) 8_344 ?
La1 O1 2.542(14) . ?
La1 O1 2.542(14) 6_454 ?
La1 O1 2.542(14) 15 ?
La1 O1 2.542(14) 12_666 ?
La1 La1 3.93546(18) 9 ?
La1 La1 3.93546(18) 13 ?
La1 La1 3.93546(18) 9_565 ?
La1 La1 3.93546(18) 13_455 ?
Li1 O1 2.495(14) 3 ?
Li1 O1 2.495(14) 9_565 ?
Li1 O1 2.495(14) 14_545 ?
Li1 O1 2.495(14) 8_344 ?
Li1 O1 2.542(14) . ?
Li1 O1 2.542(14) 6_454 ?
Li1 O1 2.542(14) 15 ?
Li1 O1 2.542(14) 12_666 ?
W1 O1 1.786(14) 15_565 ?
W1 O1 1.786(14) 6_564 ?
W1 O1 1.786(14) 12_766 ?
W1 O1 1.786(14) . ?
O1 Li1 2.495(14) 9_565 ?
O1 La1 2.495(14) 9_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
O1 La1 O1 126.1(4) 3 9_565 ?
O1 La1 O1 126.1(4) 3 14_545 ?
O1 La1 O1 79.8(7) 9_565 14_545 ?
O1 La1 O1 79.8(7) 3 8_344 ?
O1 La1 O1 126.1(4) 9_565 8_344 ?
O1 La1 O1 126.1(4) 14_545 8_344 ?
O1 La1 O1 73.1(3) 3 . ?
O1 La1 O1 77.2(5) 9_565 . ?
O1 La1 O1 68.3(3) 14_545 . ?
O1 La1 O1 152.0(6) 8_344 . ?
O1 La1 O1 152.0(6) 3 6_454 ?
O1 La1 O1 68.3(3) 9_565 6_454 ?
O1 La1 O1 77.2(5) 14_545 6_454 ?
O1 La1 O1 73.1(3) 8_344 6_454 ?
O1 La1 O1 134.7(6) . 6_454 ?
O1 La1 O1 77.2(5) 3 15 ?
O1 La1 O1 152.0(6) 9_565 15 ?
O1 La1 O1 73.1(3) 14_545 15 ?
O1 La1 O1 68.3(3) 8_344 15 ?
O1 La1 O1 98.5(2) . 15 ?
O1 La1 O1 98.5(2) 6_454 15 ?
O1 La1 O1 68.3(3) 3 12_666 ?
O1 La1 O1 73.1(3) 9_565 12_666 ?
O1 La1 O1 152.0(6) 14_545 12_666 ?
O1 La1 O1 77.2(5) 8_344 12_666 ?
O1 La1 O1 98.5(2) . 12_666 ?
O1 La1 O1 98.5(2) 6_454 12_666 ?
O1 La1 O1 134.7(6) 15 12_666 ?
O1 La1 La1 160.6(3) 3 9 ?
O1 La1 La1 69.4(3) 9_565 9 ?
O1 La1 La1 39.0(3) 14_545 9 ?
O1 La1 La1 100.7(3) 8_344 9 ?
O1 La1 La1 102.7(3) . 9 ?
O1 La1 La1 38.2(3) 6_454 9 ?
O1 La1 La1 84.9(3) 15 9 ?
O1 La1 La1 130.9(3) 12_666 9 ?
O1 La1 La1 39.0(3) 3 13 ?
O1 La1 La1 160.6(3) 9_565 13 ?
O1 La1 La1 100.7(3) 14_545 13 ?
O1 La1 La1 69.4(3) 8_344 13 ?
O1 La1 La1 84.9(3) . 13 ?
O1 La1 La1 130.9(3) 6_454 13 ?
O1 La1 La1 38.2(3) 15 13 ?
O1 La1 La1 102.7(3) 12_666 13 ?
La1 La1 La1 122.720(4) 9 13 ?
O1 La1 La1 100.7(3) 3 9_565 ?
O1 La1 La1 39.0(3) 9_565 9_565 ?
O1 La1 La1 69.4(3) 14_545 9_565 ?
O1 La1 La1 160.6(3) 8_344 9_565 ?
O1 La1 La1 38.2(3) . 9_565 ?
O1 La1 La1 102.7(3) 6_454 9_565 ?
O1 La1 La1 130.9(3) 15 9_565 ?
O1 La1 La1 84.9(3) 12_666 9_565 ?
La1 La1 La1 85.350(5) 9 9_565 ?
La1 La1 La1 122.720(3) 13 9_565 ?
O1 La1 La1 69.4(3) 3 13_455 ?
O1 La1 La1 100.7(3) 9_565 13_455 ?
O1 La1 La1 160.6(3) 14_545 13_455 ?
O1 La1 La1 39.0(3) 8_344 13_455 ?
O1 La1 La1 130.9(3) . 13_455 ?
O1 La1 La1 84.9(3) 6_454 13_455 ?
O1 La1 La1 102.7(3) 15 13_455 ?
O1 La1 La1 38.2(3) 12_666 13_455 ?
La1 La1 La1 122.720(4) 9 13_455 ?
La1 La1 La1 85.350(5) 13 13_455 ?
La1 La1 La1 122.720(4) 9_565 13_455 ?
O1 Li1 O1 126.1(4) 3 9_565 ?
O1 Li1 O1 126.1(4) 3 14_545 ?
O1 Li1 O1 79.8(7) 9_565 14_545 ?
O1 Li1 O1 79.8(7) 3 8_344 ?
O1 Li1 O1 126.1(4) 9_565 8_344 ?
O1 Li1 O1 126.1(4) 14_545 8_344 ?
O1 Li1 O1 73.1(3) 3 . ?
O1 Li1 O1 77.2(5) 9_565 . ?
O1 Li1 O1 68.3(3) 14_545 . ?
O1 Li1 O1 152.0(6) 8_344 . ?
O1 Li1 O1 152.0(6) 3 6_454 ?
O1 Li1 O1 68.3(3) 9_565 6_454 ?
O1 Li1 O1 77.2(5) 14_545 6_454 ?
O1 Li1 O1 73.1(3) 8_344 6_454 ?
O1 Li1 O1 134.7(6) . 6_454 ?
O1 Li1 O1 77.2(5) 3 15 ?
O1 Li1 O1 152.0(6) 9_565 15 ?
O1 Li1 O1 73.1(3) 14_545 15 ?
O1 Li1 O1 68.3(3) 8_344 15 ?
O1 Li1 O1 98.5(2) . 15 ?
O1 Li1 O1 98.5(2) 6_454 15 ?
O1 Li1 O1 68.3(3) 3 12_666 ?
O1 Li1 O1 73.1(3) 9_565 12_666 ?
O1 Li1 O1 152.0(6) 14_545 12_666 ?
O1 Li1 O1 77.2(5) 8_344 12_666 ?
O1 Li1 O1 98.5(2) . 12_666 ?
O1 Li1 O1 98.5(2) 6_454 12_666 ?
O1 Li1 O1 134.7(6) 15 12_666 ?
O1 W1 O1 107.5(4) 15_565 6_564 ?
O1 W1 O1 113.5(9) 15_565 12_766 ?
O1 W1 O1 107.5(4) 6_564 12_766 ?
O1 W1 O1 107.5(4) 15_565 . ?
O1 W1 O1 113.5(9) 6_564 . ?
O1 W1 O1 107.5(4) 12_766 . ?
W1 O1 Li1 133.0(7) . 9_565 ?
W1 O1 La1 133.0(7) . 9_565 ?
W1 O1 Li1 120.3(7) . . ?
Li1 O1 Li1 102.8(5) 9_565 . ?
W1 O1 La1 120.3(7) . . ?
La1 O1 La1 102.8(5) 9_565 . ?

_refine_diff_density_max         2.976
_refine_diff_density_min         -2.770
_refine_diff_density_rms         0.412

####################################################################### 
# 
# 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_mo_MH148S_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2539269'
loop_
_audit_author_name
_audit_author_address
'Vivien Wessels'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2026-03-19 deposited with the CCDC.	2026-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Bi K O8 W2'
_chemical_formula_weight         743.78

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'
K K 0.2009 0.2494 '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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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                   10.8170(4)
_cell_length_b                   10.5611(4)
_cell_length_c                   7.6045(3)
_cell_angle_alpha                90
_cell_angle_beta                 130.8497(7)
_cell_angle_gamma                90
_cell_volume                     657.13(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    12151
_cell_measurement_theta_min      3.149
_cell_measurement_theta_max      34.999

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    7.518
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   0.5701
_exptl_transmission_factor_max   0.7479
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    62.276
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
; 
 multi-scan absorption correction using SADABS 
(G. M. Sheldrick, (1996). SADABS. Program for Empirical 
Absorption Correction. University of Göttingen, Germany.)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12151
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.149
_diffrn_reflns_theta_max         34.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1450
_reflns_number_gt                1301
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0052P)²+2.4130P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00024(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1450
_refine_ls_number_parameters     57
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0178
_refine_ls_wR_factor_ref         0.0320
_refine_ls_wR_factor_gt          0.0312
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.0000 0.27356(2) 0.2500 0.00974(5) Uani 1 2 d S T P . .
W1 W 0.19434(2) 0.00020(2) 0.23411(2) 0.00612(4) Uani 1 1 d . . . . .
K1 K 0.0000 0.29746(13) -0.2500 0.0195(3) Uani 1 2 d S T P . .
O1 O 0.3114(3) 0.5696(2) 0.5589(5) 0.0113(5) Uani 1 1 d . . . . .
O2 O 0.0229(3) -0.1067(2) -0.0254(4) 0.0086(5) Uani 1 1 d . . . . .
O3 O 0.2726(3) 0.1569(2) 0.3648(5) 0.0129(5) Uani 1 1 d . . . . .
O4 O 0.3702(3) -0.0790(3) 0.3142(5) 0.0132(5) Uani 1 1 d . . . . .


_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
Bi1 O4 2.352(3) 4 ?
Bi1 O4 2.352(3) 3_455 ?
Bi1 O2 2.352(3) 5 ?
Bi1 O2 2.352(3) 6_556 ?
Bi1 O3 2.397(3) 7_556 ?
Bi1 O3 2.397(3) 8_455 ?
Bi1 O3 2.758(3) . ?
Bi1 O3 2.758(3) 2 ?
Bi1 K1 3.81062(17) . ?
Bi1 K1 3.81062(18) 1_556 ?
W1 O1 1.776(3) 7_556 ?
W1 O4 1.782(3) . ?
W1 O3 1.828(3) . ?
W1 O2 1.954(2) . ?
W1 O2 2.104(2) 5 ?
W1 O1 2.307(3) 4_545 ?
W1 K1 3.7335(8) 3_546 ?
W1 K1 3.8274(11) 5 ?
W1 K1 3.8717(8) 7 ?
K1 O1 2.861(3) 3_444 ?
K1 O1 2.861(3) 4_545 ?
K1 O1 2.913(3) 6_565 ?
K1 O1 2.913(3) 5_565 ?
K1 O4 2.927(3) 4 ?
K1 O4 2.927(3) 3_454 ?
K1 O2 3.031(3) 6 ?
K1 O2 3.031(3) 5 ?
K1 O3 3.139(3) 7 ?
K1 O3 3.139(3) 8_455 ?
K1 W1 3.7335(8) 4 ?
K1 W1 3.7335(8) 3_454 ?
O1 W1 1.776(3) 7_556 ?
O1 W1 2.307(3) 4 ?
O1 K1 2.861(3) 3_556 ?
O1 K1 2.913(3) 5_565 ?
O2 W1 2.104(2) 5 ?
O2 Bi1 2.352(3) 5 ?
O2 K1 3.031(3) 5 ?
O3 Bi1 2.397(3) 7_556 ?
O3 K1 3.139(3) 7 ?
O4 Bi1 2.352(3) 3_545 ?
O4 K1 2.927(3) 3_546 ?

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
O4 Bi1 O4 97.10(14) 4 3_455 ?
O4 Bi1 O2 97.98(10) 4 5 ?
O4 Bi1 O2 148.58(9) 3_455 5 ?
O4 Bi1 O2 148.58(9) 4 6_556 ?
O4 Bi1 O2 97.98(10) 3_455 6_556 ?
O2 Bi1 O2 82.92(13) 5 6_556 ?
O4 Bi1 O3 77.06(10) 4 7_556 ?
O4 Bi1 O3 79.52(9) 3_455 7_556 ?
O2 Bi1 O3 130.81(9) 5 7_556 ?
O2 Bi1 O3 78.80(9) 6_556 7_556 ?
O4 Bi1 O3 79.52(9) 4 8_455 ?
O4 Bi1 O3 77.06(10) 3_455 8_455 ?
O2 Bi1 O3 78.80(9) 5 8_455 ?
O2 Bi1 O3 130.81(9) 6_556 8_455 ?
O3 Bi1 O3 144.31(13) 7_556 8_455 ?
O4 Bi1 O3 72.63(9) 4 . ?
O4 Bi1 O3 152.86(9) 3_455 . ?
O2 Bi1 O3 58.53(8) 5 . ?
O2 Bi1 O3 81.52(9) 6_556 . ?
O3 Bi1 O3 73.74(10) 7_556 . ?
O3 Bi1 O3 123.62(12) 8_455 . ?
O4 Bi1 O3 152.86(9) 4 2 ?
O4 Bi1 O3 72.63(9) 3_455 2 ?
O2 Bi1 O3 81.52(9) 5 2 ?
O2 Bi1 O3 58.53(8) 6_556 2 ?
O3 Bi1 O3 123.62(12) 7_556 2 ?
O3 Bi1 O3 73.74(10) 8_455 2 ?
O3 Bi1 O3 126.94(11) . 2 ?
O4 Bi1 K1 50.15(7) 4 . ?
O4 Bi1 K1 123.57(7) 3_455 . ?
O2 Bi1 K1 52.68(7) 5 . ?
O2 Bi1 K1 134.87(7) 6_556 . ?
O3 Bi1 K1 121.97(7) 7_556 . ?
O3 Bi1 K1 55.25(7) 8_455 . ?
O3 Bi1 K1 69.37(6) . . ?
O3 Bi1 K1 114.30(6) 2 . ?
O4 Bi1 K1 123.57(7) 4 1_556 ?
O4 Bi1 K1 50.15(7) 3_455 1_556 ?
O2 Bi1 K1 134.87(7) 5 1_556 ?
O2 Bi1 K1 52.68(7) 6_556 1_556 ?
O3 Bi1 K1 55.25(7) 7_556 1_556 ?
O3 Bi1 K1 121.97(7) 8_455 1_556 ?
O3 Bi1 K1 114.30(6) . 1_556 ?
O3 Bi1 K1 69.37(6) 2 1_556 ?
K1 Bi1 K1 172.40(4) . 1_556 ?
O1 W1 O4 98.67(13) 7_556 . ?
O1 W1 O3 99.57(13) 7_556 . ?
O4 W1 O3 103.18(12) . . ?
O1 W1 O2 95.45(12) 7_556 . ?
O4 W1 O2 99.78(12) . . ?
O3 W1 O2 150.20(11) . . ?
O1 W1 O2 102.77(11) 7_556 5 ?
O4 W1 O2 157.65(12) . 5 ?
O3 W1 O2 79.51(11) . 5 ?
O2 W1 O2 72.11(12) . 5 ?
O1 W1 O1 173.41(8) 7_556 4_545 ?
O4 W1 O1 80.08(11) . 4_545 ?
O3 W1 O1 87.01(11) . 4_545 ?
O2 W1 O1 78.46(10) . 4_545 ?
O2 W1 O1 77.90(10) 5 4_545 ?
O1 W1 K1 49.53(9) 7_556 3_546 ?
O4 W1 K1 50.03(9) . 3_546 ?
O3 W1 K1 99.85(9) . 3_546 ?
O2 W1 K1 109.46(8) . 3_546 ?
O2 W1 K1 152.09(7) 5 3_546 ?
O1 W1 K1 130.01(7) 4_545 3_546 ?
O1 W1 K1 44.98(9) 7_556 5 ?
O4 W1 K1 95.11(9) . 5 ?
O3 W1 K1 142.65(9) . 5 ?
O2 W1 K1 51.65(8) . 5 ?
O2 W1 K1 95.58(7) 5 5 ?
O1 W1 K1 128.52(7) 4_545 5 ?
K1 W1 K1 67.850(9) 3_546 5 ?
O1 W1 K1 136.54(9) 7_556 7 ?
O4 W1 K1 63.23(9) . 7 ?
O3 W1 K1 53.20(9) . 7 ?
O2 W1 K1 125.26(8) . 7 ?
O2 W1 K1 103.78(7) 5 7 ?
O1 W1 K1 48.55(7) 4_545 7 ?
K1 W1 K1 97.61(2) 3_546 7 ?
K1 W1 K1 158.10(3) 5 7 ?
O1 K1 O1 65.48(11) 3_444 4_545 ?
O1 K1 O1 151.55(8) 3_444 6_565 ?
O1 K1 O1 86.08(8) 4_545 6_565 ?
O1 K1 O1 86.08(8) 3_444 5_565 ?
O1 K1 O1 151.55(8) 4_545 5_565 ?
O1 K1 O1 122.37(11) 6_565 5_565 ?
O1 K1 O4 127.19(8) 3_444 4 ?
O1 K1 O4 98.34(8) 4_545 4 ?
O1 K1 O4 55.03(8) 6_565 4 ?
O1 K1 O4 98.25(8) 5_565 4 ?
O1 K1 O4 98.34(8) 3_444 3_454 ?
O1 K1 O4 127.19(8) 4_545 3_454 ?
O1 K1 O4 98.25(8) 6_565 3_454 ?
O1 K1 O4 55.03(8) 5_565 3_454 ?
O4 K1 O4 127.08(12) 4 3_454 ?
O1 K1 O2 56.16(8) 3_444 6 ?
O1 K1 O2 55.84(7) 4_545 6 ?
O1 K1 O2 107.68(7) 6_565 6 ?
O1 K1 O2 109.71(7) 5_565 6 ?
O4 K1 O2 152.02(8) 4 6 ?
O4 K1 O2 73.11(7) 3_454 6 ?
O1 K1 O2 55.84(7) 3_444 5 ?
O1 K1 O2 56.16(8) 4_545 5 ?
O1 K1 O2 109.71(7) 6_565 5 ?
O1 K1 O2 107.68(7) 5_565 5 ?
O4 K1 O2 73.11(7) 4 5 ?
O4 K1 O2 152.02(8) 3_454 5 ?
O2 K1 O2 96.66(10) 6 5 ?
O1 K1 O3 114.58(8) 3_444 7 ?
O1 K1 O3 80.93(7) 4_545 7 ?
O1 K1 O3 56.43(7) 6_565 7 ?
O1 K1 O3 113.89(8) 5_565 7 ?
O4 K1 O3 111.32(7) 4 7 ?
O4 K1 O3 59.97(7) 3_454 7 ?
O2 K1 O3 58.46(7) 6 7 ?
O2 K1 O3 136.66(8) 5 7 ?
O1 K1 O3 80.93(7) 3_444 8_455 ?
O1 K1 O3 114.58(8) 4_545 8_455 ?
O1 K1 O3 113.89(8) 6_565 8_455 ?
O1 K1 O3 56.43(7) 5_565 8_455 ?
O4 K1 O3 59.97(7) 4 8_455 ?
O4 K1 O3 111.32(7) 3_454 8_455 ?
O2 K1 O3 136.66(8) 6 8_455 ?
O2 K1 O3 58.46(7) 5 8_455 ?
O3 K1 O3 162.33(11) 7 8_455 ?
O1 K1 W1 149.68(6) 3_444 4 ?
O1 K1 W1 95.83(5) 4_545 4 ?
O1 K1 W1 27.63(5) 6_565 4 ?
O1 K1 W1 109.46(6) 5_565 4 ?
O4 K1 W1 27.81(5) 4 4 ?
O4 K1 W1 111.93(7) 3_454 4 ?
O2 K1 W1 133.71(5) 6 4 ?
O2 K1 W1 94.11(5) 5 4 ?
O3 K1 W1 83.55(5) 7 4 ?
O3 K1 W1 86.34(5) 8_455 4 ?
O1 K1 W1 95.83(5) 3_444 3_454 ?
O1 K1 W1 149.68(6) 4_545 3_454 ?
O1 K1 W1 109.46(6) 6_565 3_454 ?
O1 K1 W1 27.63(5) 5_565 3_454 ?
O4 K1 W1 111.93(7) 4 3_454 ?
O4 K1 W1 27.81(5) 3_454 3_454 ?
O2 K1 W1 94.11(5) 6 3_454 ?
O2 K1 W1 133.71(5) 5 3_454 ?
O3 K1 W1 86.34(5) 7 3_454 ?
O3 K1 W1 83.55(5) 8_455 3_454 ?
W1 K1 W1 110.01(3) 4 3_454 ?
W1 O1 W1 136.87(14) 7_556 4 ?
W1 O1 K1 109.01(12) 7_556 3_556 ?
W1 O1 K1 108.52(10) 4 3_556 ?
W1 O1 K1 102.84(11) 7_556 5_565 ?
W1 O1 K1 95.03(9) 4 5_565 ?
K1 O1 K1 93.92(8) 3_556 5_565 ?
W1 O2 W1 107.89(12) . 5 ?
W1 O2 Bi1 138.21(13) . 5 ?
W1 O2 Bi1 108.52(10) 5 5 ?
W1 O2 K1 97.97(10) . 5 ?
W1 O2 K1 108.72(10) 5 5 ?
Bi1 O2 K1 89.21(8) 5 5 ?
W1 O3 Bi1 132.99(14) . 7_556 ?
W1 O3 Bi1 102.31(11) . . ?
Bi1 O3 Bi1 106.26(10) 7_556 . ?
W1 O3 K1 99.00(11) . 7 ?
Bi1 O3 K1 85.89(8) 7_556 7 ?
Bi1 O3 K1 135.51(10) . 7 ?
W1 O4 Bi1 152.74(15) . 3_545 ?
W1 O4 K1 102.16(12) . 3_546 ?
Bi1 O4 K1 91.76(9) 3_545 3_546 ?

_refine_diff_density_max         1.835
_refine_diff_density_min         -1.625
_refine_diff_density_rms         0.324

####################################################################### 
# 
# 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_mo_kka_III_2_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2539268'
loop_
_audit_author_name
_audit_author_address
'Vivien Wessels'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2026-03-19 deposited with the CCDC.	2026-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'K O8 W2 Y'
_chemical_formula_weight         623.71

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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                   10.6245(4)
_cell_length_b                   10.3366(4)
_cell_length_c                   7.5497(3)
_cell_angle_alpha                90
_cell_angle_beta                 130.7421(9)
_cell_angle_gamma                90
_cell_volume                     628.18(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    9999
_cell_measurement_theta_min      3.208
_cell_measurement_theta_max      34.962

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.595
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   0.6156
_exptl_transmission_factor_max   0.7490
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    46.362
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
; 
 multi-scan absorption correction using SADABS 
(G. M. Sheldrick, (1996). SADABS. Program for Empirical 
Absorption Correction. University of Göttingen, Germany.)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9999
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.208
_diffrn_reflns_theta_max         34.962
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1387
_reflns_number_gt                1151
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0171P)²+0.4728P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00043(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1387
_refine_ls_number_parameters     57
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0197
_refine_ls_wR_factor_ref         0.0386
_refine_ls_wR_factor_gt          0.0369
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.19614(2) 0.00015(2) 0.23585(2) 0.00478(5) Uani 1 1 d . . . . .
Y1 Y 0.0000 -0.27157(5) 0.2500 0.00547(9) Uani 1 2 d S T P . .
K1 K 0.0000 0.30036(13) 0.2500 0.0153(2) Uani 1 2 d S T P . .
O1 O 0.0236(3) 0.1082(3) -0.0307(5) 0.0071(5) Uani 1 1 d . . . . .
O2 O 0.2754(3) -0.1581(2) 0.3749(5) 0.0085(5) Uani 1 1 d . . . . .
O4 O 0.3741(3) 0.0803(3) 0.3116(5) 0.0085(5) Uani 1 1 d . . . . .
O3 O 0.1901(3) 0.0759(3) 0.4417(5) 0.0084(5) Uani 1 1 d . . . . .


_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
W1 O3 1.778(3) . ?
W1 O4 1.782(3) . ?
W1 O2 1.826(3) . ?
W1 O1 1.960(3) . ?
W1 O1 2.093(3) 5 ?
W1 O3 2.317(3) 6 ?
W1 Y1 3.5403(4) . ?
W1 K1 3.6585(7) 7_556 ?
W1 K1 3.7747(7) 3_545 ?
W1 K1 3.7781(11) . ?
Y1 O1 2.262(3) 6_556 ?
Y1 O1 2.262(3) 5 ?
Y1 O4 2.272(3) 3_445 ?
Y1 O4 2.272(3) 4_545 ?
Y1 O2 2.328(3) 8_445 ?
Y1 O2 2.328(3) 7_546 ?
Y1 O2 2.687(3) 2 ?
Y1 O2 2.687(3) . ?
Y1 W1 3.5403(4) 2 ?
Y1 K1 3.78656(18) 5 ?
Y1 K1 3.78656(18) 5_556 ?
K1 O3 2.782(3) 2 ?
K1 O3 2.782(3) . ?
K1 O3 2.809(3) 7_556 ?
K1 O3 2.809(3) 8_455 ?
K1 O4 2.913(3) 7_556 ?
K1 O4 2.913(3) 8_455 ?
K1 O1 3.032(3) 2 ?
K1 O1 3.032(3) . ?
K1 O2 3.116(3) 4 ?
K1 O2 3.116(3) 3_455 ?
K1 O4 3.346(3) 4 ?
K1 O4 3.346(3) 3_455 ?
O1 W1 2.093(3) 5 ?
O1 Y1 2.262(3) 5 ?
O2 Y1 2.328(3) 7_546 ?
O2 K1 3.116(3) 3_545 ?
O4 Y1 2.272(3) 3 ?
O4 K1 2.913(3) 7_556 ?
O4 K1 3.346(3) 3_545 ?
O3 W1 2.317(3) 6_556 ?
O3 K1 2.809(3) 7_556 ?

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
O3 W1 O4 98.64(12) . . ?
O3 W1 O2 99.10(11) . . ?
O4 W1 O2 103.76(12) . . ?
O3 W1 O1 95.93(12) . . ?
O4 W1 O1 98.64(11) . . ?
O2 W1 O1 150.70(11) . . ?
O3 W1 O1 102.90(11) . 5 ?
O4 W1 O1 157.42(12) . 5 ?
O2 W1 O1 79.57(11) . 5 ?
O1 W1 O1 72.60(12) . 5 ?
O3 W1 O3 173.12(8) . 6 ?
O4 W1 O3 79.96(11) . 6 ?
O2 W1 O3 87.77(10) . 6 ?
O1 W1 O3 77.70(10) . 6 ?
O1 W1 O3 77.85(10) 5 6 ?
O3 W1 Y1 88.02(8) . . ?
O4 W1 Y1 151.78(8) . . ?
O2 W1 Y1 48.03(8) . . ?
O1 W1 Y1 107.96(8) . . ?
O1 W1 Y1 37.23(7) 5 . ?
O3 W1 Y1 96.37(7) 6 . ?
O3 W1 K1 48.29(8) . 7_556 ?
O4 W1 K1 51.73(8) . 7_556 ?
O2 W1 K1 97.96(8) . 7_556 ?
O1 W1 K1 110.78(8) . 7_556 ?
O1 W1 K1 150.70(8) 5 7_556 ?
O3 W1 K1 131.41(6) 6 7_556 ?
Y1 W1 K1 122.979(12) . 7_556 ?
O3 W1 K1 137.24(8) . 3_545 ?
O4 W1 K1 62.41(9) . 3_545 ?
O2 W1 K1 55.17(8) . 3_545 ?
O1 W1 K1 123.38(8) . 3_545 ?
O1 W1 K1 104.39(8) 5 3_545 ?
O3 W1 K1 47.90(6) 6 3_545 ?
Y1 W1 K1 94.272(17) . 3_545 ?
K1 W1 K1 97.59(2) 7_556 3_545 ?
O3 W1 K1 43.81(9) . . ?
O4 W1 K1 95.63(9) . . ?
O2 W1 K1 140.84(8) . . ?
O1 W1 K1 52.96(8) . . ?
O1 W1 K1 95.21(7) 5 . ?
O3 W1 K1 129.43(6) 6 . ?
Y1 W1 K1 107.721(14) . . ?
K1 W1 K1 68.168(9) 7_556 . ?
K1 W1 K1 157.80(3) 3_545 . ?
O1 Y1 O1 83.36(14) 6_556 5 ?
O1 Y1 O4 98.74(9) 6_556 3_445 ?
O1 Y1 O4 148.69(9) 5 3_445 ?
O1 Y1 O4 148.69(9) 6_556 4_545 ?
O1 Y1 O4 98.74(9) 5 4_545 ?
O4 Y1 O4 95.29(13) 3_445 4_545 ?
O1 Y1 O2 131.23(9) 6_556 8_445 ?
O1 Y1 O2 78.87(9) 5 8_445 ?
O4 Y1 O2 76.44(9) 3_445 8_445 ?
O4 Y1 O2 79.28(9) 4_545 8_445 ?
O1 Y1 O2 78.87(9) 6_556 7_546 ?
O1 Y1 O2 131.23(9) 5 7_546 ?
O4 Y1 O2 79.28(9) 3_445 7_546 ?
O4 Y1 O2 76.44(9) 4_545 7_546 ?
O2 Y1 O2 143.63(13) 8_445 7_546 ?
O1 Y1 O2 60.41(9) 6_556 2 ?
O1 Y1 O2 80.91(9) 5 2 ?
O4 Y1 O2 73.39(9) 3_445 2 ?
O4 Y1 O2 150.90(9) 4_545 2 ?
O2 Y1 O2 72.07(9) 8_445 2 ?
O2 Y1 O2 125.46(11) 7_546 2 ?
O1 Y1 O2 80.91(9) 6_556 . ?
O1 Y1 O2 60.41(9) 5 . ?
O4 Y1 O2 150.90(9) 3_445 . ?
O4 Y1 O2 73.39(9) 4_545 . ?
O2 Y1 O2 125.46(11) 8_445 . ?
O2 Y1 O2 72.07(9) 7_546 . ?
O2 Y1 O2 128.26(11) 2 . ?
O1 Y1 W1 34.06(7) 6_556 2 ?
O1 Y1 W1 69.11(7) 5 2 ?
O4 Y1 W1 95.25(7) 3_445 2 ?
O4 Y1 W1 167.84(7) 4_545 2 ?
O2 Y1 W1 97.35(6) 8_445 2 ?
O2 Y1 W1 111.55(6) 7_546 2 ?
O2 Y1 W1 30.35(5) 2 2 ?
O2 Y1 W1 99.82(6) . 2 ?
O1 Y1 W1 69.11(7) 6_556 . ?
O1 Y1 W1 34.06(7) 5 . ?
O4 Y1 W1 167.84(7) 3_445 . ?
O4 Y1 W1 95.25(7) 4_545 . ?
O2 Y1 W1 111.55(6) 8_445 . ?
O2 Y1 W1 97.35(6) 7_546 . ?
O2 Y1 W1 99.82(6) 2 . ?
O2 Y1 W1 30.34(5) . . ?
W1 Y1 W1 74.998(11) 2 . ?
O1 Y1 K1 135.75(7) 6_556 5 ?
O1 Y1 K1 53.21(7) 5 5 ?
O4 Y1 K1 122.30(7) 3_445 5 ?
O4 Y1 K1 50.19(7) 4_545 5 ?
O2 Y1 K1 55.25(6) 8_445 5 ?
O2 Y1 K1 121.39(6) 7_546 5 ?
O2 Y1 K1 113.12(6) 2 5 ?
O2 Y1 K1 71.09(6) . 5 ?
W1 Y1 K1 118.386(18) 2 5 ?
W1 Y1 K1 69.468(17) . 5 ?
O1 Y1 K1 53.21(7) 6_556 5_556 ?
O1 Y1 K1 135.75(7) 5 5_556 ?
O4 Y1 K1 50.19(7) 3_445 5_556 ?
O4 Y1 K1 122.30(7) 4_545 5_556 ?
O2 Y1 K1 121.39(6) 8_445 5_556 ?
O2 Y1 K1 55.25(6) 7_546 5_556 ?
O2 Y1 K1 71.09(6) 2 5_556 ?
O2 Y1 K1 113.12(6) . 5_556 ?
W1 Y1 K1 69.469(17) 2 5_556 ?
W1 Y1 K1 118.386(18) . 5_556 ?
K1 Y1 K1 170.99(4) 5 5_556 ?
O3 K1 O3 67.01(11) 2 . ?
O3 K1 O3 150.58(8) 2 7_556 ?
O3 K1 O3 83.57(8) . 7_556 ?
O3 K1 O3 83.57(8) 2 8_455 ?
O3 K1 O3 150.58(8) . 8_455 ?
O3 K1 O3 125.84(12) 7_556 8_455 ?
O3 K1 O4 125.68(8) 2 7_556 ?
O3 K1 O4 97.06(8) . 7_556 ?
O3 K1 O4 56.28(7) 7_556 7_556 ?
O3 K1 O4 99.77(8) 8_455 7_556 ?
O3 K1 O4 97.06(8) 2 8_455 ?
O3 K1 O4 125.68(8) . 8_455 ?
O3 K1 O4 99.77(8) 7_556 8_455 ?
O3 K1 O4 56.28(7) 8_455 8_455 ?
O4 K1 O4 129.89(11) 7_556 8_455 ?
O3 K1 O1 56.92(8) 2 2 ?
O3 K1 O1 56.86(8) . 2 ?
O3 K1 O1 107.81(7) 7_556 2 ?
O3 K1 O1 106.89(7) 8_455 2 ?
O4 K1 O1 70.70(7) 7_556 2 ?
O4 K1 O1 152.30(8) 8_455 2 ?
O3 K1 O1 56.85(8) 2 . ?
O3 K1 O1 56.92(8) . . ?
O3 K1 O1 106.90(7) 7_556 . ?
O3 K1 O1 107.81(7) 8_455 . ?
O4 K1 O1 152.30(8) 7_556 . ?
O4 K1 O1 70.70(7) 8_455 . ?
O1 K1 O1 98.14(11) 2 . ?
O3 K1 O2 113.38(7) 2 4 ?
O3 K1 O2 80.37(7) . 4 ?
O3 K1 O2 58.20(7) 7_556 4 ?
O3 K1 O2 113.68(8) 8_455 4 ?
O4 K1 O2 114.27(7) 7_556 4 ?
O4 K1 O2 58.16(7) 8_455 4 ?
O1 K1 O2 136.96(8) 2 4 ?
O1 K1 O2 56.60(7) . 4 ?
O3 K1 O2 80.37(7) 2 3_455 ?
O3 K1 O2 113.38(7) . 3_455 ?
O3 K1 O2 113.68(8) 7_556 3_455 ?
O3 K1 O2 58.20(7) 8_455 3_455 ?
O4 K1 O2 58.16(7) 7_556 3_455 ?
O4 K1 O2 114.27(7) 8_455 3_455 ?
O1 K1 O2 56.60(7) 2 3_455 ?
O1 K1 O2 136.96(8) . 3_455 ?
O2 K1 O2 164.17(10) 4 3_455 ?
O3 K1 O4 150.38(7) 2 4 ?
O3 K1 O4 124.96(7) . 4 ?
O3 K1 O4 50.41(7) 7_556 4 ?
O3 K1 O4 81.37(8) 8_455 4 ?
O4 K1 O4 82.12(5) 7_556 4 ?
O4 K1 O4 53.46(9) 8_455 4 ?
O1 K1 O4 152.48(7) 2 4 ?
O1 K1 O4 104.27(7) . 4 ?
O2 K1 O4 51.97(7) 4 4 ?
O2 K1 O4 112.21(7) 3_455 4 ?
O3 K1 O4 124.96(7) 2 3_455 ?
O3 K1 O4 150.38(7) . 3_455 ?
O3 K1 O4 81.37(8) 7_556 3_455 ?
O3 K1 O4 50.41(7) 8_455 3_455 ?
O4 K1 O4 53.46(9) 7_556 3_455 ?
O4 K1 O4 82.12(5) 8_455 3_455 ?
O1 K1 O4 104.27(7) 2 3_455 ?
O1 K1 O4 152.48(7) . 3_455 ?
O2 K1 O4 112.21(7) 4 3_455 ?
O2 K1 O4 51.97(7) 3_455 3_455 ?
O4 K1 O4 60.25(9) 4 3_455 ?
W1 O1 W1 107.40(12) . 5 ?
W1 O1 Y1 139.42(14) . 5 ?
W1 O1 Y1 108.71(11) 5 5 ?
W1 O1 K1 95.97(10) . . ?
W1 O1 K1 107.85(10) 5 . ?
Y1 O1 K1 90.12(9) 5 . ?
W1 O2 Y1 134.50(13) . 7_546 ?
W1 O2 Y1 101.63(11) . . ?
Y1 O2 Y1 107.93(9) 7_546 . ?
W1 O2 K1 96.08(10) . 3_545 ?
Y1 O2 K1 86.87(8) 7_546 3_545 ?
Y1 O2 K1 135.00(10) . 3_545 ?
W1 O4 Y1 152.94(14) . 3 ?
W1 O4 K1 99.57(10) . 7_556 ?
Y1 O4 K1 92.99(9) 3 7_556 ?
W1 O4 K1 89.42(10) . 3_545 ?
Y1 O4 K1 102.23(9) 3 3_545 ?
K1 O4 K1 126.54(9) 7_556 3_545 ?
W1 O3 W1 133.93(14) . 6_556 ?
W1 O3 K1 109.92(12) . . ?
W1 O3 K1 109.76(10) 6_556 . ?
W1 O3 K1 103.50(11) . 7_556 ?
W1 O3 K1 94.36(9) 6_556 7_556 ?
K1 O3 K1 96.43(8) . 7_556 ?

_refine_diff_density_max         1.753
_refine_diff_density_min         -1.426
_refine_diff_density_rms         0.296

####################################################################### 
# 
# 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_mo_MH425W_S900_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2539267'
loop_
_audit_author_name
_audit_author_address
'Vivien Wessels'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2026-03-19 deposited with the CCDC.	2026-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'K La O8 W2'
_chemical_formula_weight         673.71

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   5.4442(2)
_cell_length_b                   5.4442(2)
_cell_length_c                   12.1406(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     359.84(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    47796
_cell_measurement_theta_min      4.102
_cell_measurement_theta_max      32.962

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.218
_exptl_crystal_F_000             576
_exptl_transmission_factor_min   0.4672
_exptl_transmission_factor_max   0.7516
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    38.300
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
; 
 multi-scan absorption correction using SADABS 
(G. M. Sheldrick, (1996). SADABS. Program for Empirical 
Absorption Correction. University of Göttingen, Germany.)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47796
_diffrn_reflns_av_unetI/netI     0.0058
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.102
_diffrn_reflns_theta_max         32.962
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             338
_reflns_number_gt                335
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0126P)²+16.2676P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0067(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         338
_refine_ls_number_parameters     16
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0659
_refine_ls_wR_factor_gt          0.0659
_refine_ls_goodness_of_fit_ref   1.491
_refine_ls_restrained_S_all      1.491
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.0000 0.2500 0.1250 0.0062(5) Uani 0.541(10) 4 d S T P A 1
La1 La 0.0000 0.2500 0.1250 0.0062(5) Uani 0.459(10) 4 d S T P A 2
W1 W 0.5000 0.7500 0.1250 0.0111(3) Uani 1 4 d S T P A .
O1 O 0.2625(13) 0.6142(12) 0.0452(6) 0.0249(13) Uani 1 1 d . . . . .


_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
K1 O1 2.619(6) 3 ?
K1 O1 2.619(6) 9_565 ?
K1 O1 2.619(6) 14_545 ?
K1 O1 2.619(6) 8_344 ?
K1 O1 2.629(7) 6_454 ?
K1 O1 2.629(7) 15 ?
K1 O1 2.629(7) 12_666 ?
K1 O1 2.629(7) . ?
K1 W1 3.84963(14) 1_445 ?
K1 W1 3.84963(14) . ?
K1 W1 3.84963(14) 1_455 ?
K1 W1 3.84963(14) 1_545 ?
La1 O1 2.619(6) 3 ?
La1 O1 2.619(6) 9_565 ?
La1 O1 2.619(6) 14_545 ?
La1 O1 2.619(6) 8_344 ?
La1 O1 2.629(7) 6_454 ?
La1 O1 2.629(7) 15 ?
La1 O1 2.629(7) 12_666 ?
La1 O1 2.629(7) . ?
La1 La1 4.07700(13) 13 ?
La1 La1 4.07700(12) 9 ?
La1 La1 4.07700(12) 9_565 ?
La1 La1 4.07700(13) 13_455 ?
W1 O1 1.777(6) 15_565 ?
W1 O1 1.777(6) 6_564 ?
W1 O1 1.777(6) 12_766 ?
W1 O1 1.777(6) . ?
W1 K1 3.84963(14) 1_665 ?
W1 K1 3.84963(14) 1_655 ?
W1 K1 3.84963(14) 1_565 ?
W1 K1 4.07700(12) 9_565 ?
W1 K1 4.07700(13) 13_565 ?
W1 K1 4.07700(12) 9_665 ?
W1 K1 4.07700(13) 13 ?
O1 La1 2.619(6) 9_565 ?
O1 K1 2.619(6) 9_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
O1 K1 O1 128.5(2) 3 9_565 ?
O1 K1 O1 128.5(2) 3 14_545 ?
O1 K1 O1 75.8(3) 9_565 14_545 ?
O1 K1 O1 75.8(3) 3 8_344 ?
O1 K1 O1 128.5(2) 9_565 8_344 ?
O1 K1 O1 128.5(2) 14_545 8_344 ?
O1 K1 O1 148.8(3) 3 6_454 ?
O1 K1 O1 68.01(17) 9_565 6_454 ?
O1 K1 O1 78.0(2) 14_545 6_454 ?
O1 K1 O1 74.09(12) 8_344 6_454 ?
O1 K1 O1 78.0(2) 3 15 ?
O1 K1 O1 148.8(3) 9_565 15 ?
O1 K1 O1 74.09(12) 14_545 15 ?
O1 K1 O1 68.01(17) 8_344 15 ?
O1 K1 O1 97.80(10) 6_454 15 ?
O1 K1 O1 68.01(17) 3 12_666 ?
O1 K1 O1 74.09(12) 9_565 12_666 ?
O1 K1 O1 148.8(3) 14_545 12_666 ?
O1 K1 O1 78.0(2) 8_344 12_666 ?
O1 K1 O1 97.80(10) 6_454 12_666 ?
O1 K1 O1 136.8(3) 15 12_666 ?
O1 K1 O1 74.09(12) 3 . ?
O1 K1 O1 78.0(2) 9_565 . ?
O1 K1 O1 68.01(17) 14_545 . ?
O1 K1 O1 148.8(3) 8_344 . ?
O1 K1 O1 136.8(3) 6_454 . ?
O1 K1 O1 97.80(10) 15 . ?
O1 K1 O1 97.80(10) 12_666 . ?
O1 K1 W1 125.83(15) 3 1_445 ?
O1 K1 W1 79.27(14) 9_565 1_445 ?
O1 K1 W1 100.73(14) 14_545 1_445 ?
O1 K1 W1 54.17(15) 8_344 1_445 ?
O1 K1 W1 23.42(14) 6_454 1_445 ?
O1 K1 W1 98.57(15) 15 1_445 ?
O1 K1 W1 81.43(15) 12_666 1_445 ?
O1 K1 W1 156.58(14) . 1_445 ?
O1 K1 W1 54.17(15) 3 . ?
O1 K1 W1 100.73(15) 9_565 . ?
O1 K1 W1 79.27(14) 14_545 . ?
O1 K1 W1 125.83(15) 8_344 . ?
O1 K1 W1 156.58(14) 6_454 . ?
O1 K1 W1 81.43(15) 15 . ?
O1 K1 W1 98.57(15) 12_666 . ?
O1 K1 W1 23.42(14) . . ?
W1 K1 W1 180.0 1_445 . ?
O1 K1 W1 79.27(14) 3 1_455 ?
O1 K1 W1 54.17(15) 9_565 1_455 ?
O1 K1 W1 125.83(15) 14_545 1_455 ?
O1 K1 W1 100.73(14) 8_344 1_455 ?
O1 K1 W1 98.57(15) 6_454 1_455 ?
O1 K1 W1 156.58(14) 15 1_455 ?
O1 K1 W1 23.42(14) 12_666 1_455 ?
O1 K1 W1 81.43(15) . 1_455 ?
W1 K1 W1 90.0 1_445 1_455 ?
W1 K1 W1 90.0 . 1_455 ?
O1 K1 W1 100.73(14) 3 1_545 ?
O1 K1 W1 125.83(15) 9_565 1_545 ?
O1 K1 W1 54.17(15) 14_545 1_545 ?
O1 K1 W1 79.27(14) 8_344 1_545 ?
O1 K1 W1 81.43(15) 6_454 1_545 ?
O1 K1 W1 23.42(14) 15 1_545 ?
O1 K1 W1 156.58(14) 12_666 1_545 ?
O1 K1 W1 98.57(15) . 1_545 ?
W1 K1 W1 90.0 1_445 1_545 ?
W1 K1 W1 90.0 . 1_545 ?
W1 K1 W1 180.0 1_455 1_545 ?
O1 La1 O1 128.5(2) 3 9_565 ?
O1 La1 O1 128.5(2) 3 14_545 ?
O1 La1 O1 75.8(3) 9_565 14_545 ?
O1 La1 O1 75.8(3) 3 8_344 ?
O1 La1 O1 128.5(2) 9_565 8_344 ?
O1 La1 O1 128.5(2) 14_545 8_344 ?
O1 La1 O1 148.8(3) 3 6_454 ?
O1 La1 O1 68.01(17) 9_565 6_454 ?
O1 La1 O1 78.0(2) 14_545 6_454 ?
O1 La1 O1 74.09(12) 8_344 6_454 ?
O1 La1 O1 78.0(2) 3 15 ?
O1 La1 O1 148.8(3) 9_565 15 ?
O1 La1 O1 74.09(12) 14_545 15 ?
O1 La1 O1 68.01(17) 8_344 15 ?
O1 La1 O1 97.80(10) 6_454 15 ?
O1 La1 O1 68.01(17) 3 12_666 ?
O1 La1 O1 74.09(12) 9_565 12_666 ?
O1 La1 O1 148.8(3) 14_545 12_666 ?
O1 La1 O1 78.0(2) 8_344 12_666 ?
O1 La1 O1 97.80(10) 6_454 12_666 ?
O1 La1 O1 136.8(3) 15 12_666 ?
O1 La1 O1 74.09(12) 3 . ?
O1 La1 O1 78.0(2) 9_565 . ?
O1 La1 O1 68.01(17) 14_545 . ?
O1 La1 O1 148.8(3) 8_344 . ?
O1 La1 O1 136.8(3) 6_454 . ?
O1 La1 O1 97.80(10) 15 . ?
O1 La1 O1 97.80(10) 12_666 . ?
O1 La1 La1 39.12(15) 3 13 ?
O1 La1 La1 162.12(14) 9_565 13 ?
O1 La1 La1 102.89(17) 14_545 13 ?
O1 La1 La1 66.49(14) 8_344 13 ?
O1 La1 La1 129.58(15) 6_454 13 ?
O1 La1 La1 38.93(14) 15 13 ?
O1 La1 La1 103.25(15) 12_666 13 ?
O1 La1 La1 84.92(14) . 13 ?
O1 La1 La1 162.12(14) 3 9 ?
O1 La1 La1 66.49(14) 9_565 9 ?
O1 La1 La1 39.12(15) 14_545 9 ?
O1 La1 La1 102.89(17) 8_344 9 ?
O1 La1 La1 38.93(14) 6_454 9 ?
O1 La1 La1 84.92(14) 15 9 ?
O1 La1 La1 129.58(15) 12_666 9 ?
O1 La1 La1 103.25(15) . 9 ?
La1 La1 La1 123.657(2) 13 9 ?
O1 La1 La1 102.89(17) 3 9_565 ?
O1 La1 La1 39.12(15) 9_565 9_565 ?
O1 La1 La1 66.49(14) 14_545 9_565 ?
O1 La1 La1 162.12(14) 8_344 9_565 ?
O1 La1 La1 103.25(15) 6_454 9_565 ?
O1 La1 La1 129.58(15) 15 9_565 ?
O1 La1 La1 84.92(14) 12_666 9_565 ?
O1 La1 La1 38.93(14) . 9_565 ?
La1 La1 La1 123.657(2) 13 9_565 ?
La1 La1 La1 83.775(4) 9 9_565 ?
O1 La1 La1 66.49(14) 3 13_455 ?
O1 La1 La1 102.89(17) 9_565 13_455 ?
O1 La1 La1 162.12(14) 14_545 13_455 ?
O1 La1 La1 39.12(15) 8_344 13_455 ?
O1 La1 La1 84.92(14) 6_454 13_455 ?
O1 La1 La1 103.25(15) 15 13_455 ?
O1 La1 La1 38.93(14) 12_666 13_455 ?
O1 La1 La1 129.58(15) . 13_455 ?
La1 La1 La1 83.775(4) 13 13_455 ?
La1 La1 La1 123.657(2) 9 13_455 ?
La1 La1 La1 123.657(2) 9_565 13_455 ?
O1 W1 O1 107.3(2) 15_565 6_564 ?
O1 W1 O1 113.9(5) 15_565 12_766 ?
O1 W1 O1 107.3(2) 6_564 12_766 ?
O1 W1 O1 107.3(2) 15_565 . ?
O1 W1 O1 113.9(5) 6_564 . ?
O1 W1 O1 107.3(2) 12_766 . ?
O1 W1 K1 102.7(2) 15_565 . ?
O1 W1 K1 144.0(2) 6_564 . ?
O1 W1 K1 77.3(2) 12_766 . ?
O1 W1 K1 36.0(2) . . ?
O1 W1 K1 77.3(2) 15_565 1_665 ?
O1 W1 K1 36.0(2) 6_564 1_665 ?
O1 W1 K1 102.7(2) 12_766 1_665 ?
O1 W1 K1 144.0(2) . 1_665 ?
K1 W1 K1 180.0 . 1_665 ?
O1 W1 K1 144.0(2) 15_565 1_655 ?
O1 W1 K1 77.3(2) 6_564 1_655 ?
O1 W1 K1 36.0(2) 12_766 1_655 ?
O1 W1 K1 102.7(2) . 1_655 ?
K1 W1 K1 90.0 . 1_655 ?
K1 W1 K1 90.0 1_665 1_655 ?
O1 W1 K1 36.0(2) 15_565 1_565 ?
O1 W1 K1 102.7(2) 6_564 1_565 ?
O1 W1 K1 144.0(2) 12_766 1_565 ?
O1 W1 K1 77.3(2) . 1_565 ?
K1 W1 K1 90.0 . 1_565 ?
K1 W1 K1 90.0 1_665 1_565 ?
K1 W1 K1 180.0 1_655 1_565 ?
O1 W1 K1 97.4(2) 15_565 9_565 ?
O1 W1 K1 94.6(2) 6_564 9_565 ?
O1 W1 K1 133.1(2) 12_766 9_565 ?
O1 W1 K1 26.9(2) . 9_565 ?
K1 W1 K1 61.828(1) . 9_565 ?
K1 W1 K1 118.172(1) 1_665 9_565 ?
K1 W1 K1 118.172(1) 1_655 9_565 ?
K1 W1 K1 61.828(1) 1_565 9_565 ?
O1 W1 K1 26.9(2) 15_565 13_565 ?
O1 W1 K1 97.4(2) 6_564 13_565 ?
O1 W1 K1 94.6(2) 12_766 13_565 ?
O1 W1 K1 133.1(2) . 13_565 ?
K1 W1 K1 118.172(1) . 13_565 ?
K1 W1 K1 61.828(1) 1_665 13_565 ?
K1 W1 K1 118.172(1) 1_655 13_565 ?
K1 W1 K1 61.828(1) 1_565 13_565 ?
K1 W1 K1 123.657(2) 9_565 13_565 ?
O1 W1 K1 133.1(2) 15_565 9_665 ?
O1 W1 K1 26.9(2) 6_564 9_665 ?
O1 W1 K1 97.4(2) 12_766 9_665 ?
O1 W1 K1 94.6(2) . 9_665 ?
K1 W1 K1 118.172(1) . 9_665 ?
K1 W1 K1 61.828(1) 1_665 9_665 ?
K1 W1 K1 61.828(1) 1_655 9_665 ?
K1 W1 K1 118.172(1) 1_565 9_665 ?
K1 W1 K1 83.775(4) 9_565 9_665 ?
K1 W1 K1 123.657(2) 13_565 9_665 ?
O1 W1 K1 94.6(2) 15_565 13 ?
O1 W1 K1 133.1(2) 6_564 13 ?
O1 W1 K1 26.9(2) 12_766 13 ?
O1 W1 K1 97.4(2) . 13 ?
K1 W1 K1 61.828(1) . 13 ?
K1 W1 K1 118.172(1) 1_665 13 ?
K1 W1 K1 61.828(1) 1_655 13 ?
K1 W1 K1 118.172(1) 1_565 13 ?
K1 W1 K1 123.657(2) 9_565 13 ?
K1 W1 K1 83.775(4) 13_565 13 ?
K1 W1 K1 123.657(2) 9_665 13 ?
W1 O1 La1 135.2(3) . 9_565 ?
W1 O1 K1 135.2(3) . 9_565 ?
W1 O1 La1 120.6(3) . . ?
La1 O1 La1 102.0(2) 9_565 . ?
W1 O1 K1 120.6(3) . . ?
K1 O1 K1 102.0(2) 9_565 . ?

_refine_diff_density_max         1.190
_refine_diff_density_min         -1.499
_refine_diff_density_rms         0.340

####################################################################### 
# 
# 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_mo_MH104S_4Remeasurement_0m
_database_code_depnum_ccdc_archive 'CCDC 2539261'
loop_
_audit_author_name
_audit_author_address
'Vivien Wessels'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2026-03-19 deposited with the CCDC.	2026-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Bi Li O8 W2'
_chemical_formula_weight         711.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 '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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   4.9956(3)
_cell_length_b                   6.0687(4)
_cell_length_c                   10.0545(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.0847(18)
_cell_angle_gamma                90
_cell_volume                     304.62(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    5674
_cell_measurement_theta_min      3.357
_cell_measurement_theta_max      29.999

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    7.758
_exptl_crystal_F_000             596
_exptl_transmission_factor_min   0.3130
_exptl_transmission_factor_max   0.7490
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    66.485
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
; 
 multi-scan absorption correction using SADABS 
(G. M. Sheldrick, (1996). SADABS. Program for Empirical 
Absorption Correction. University of Göttingen, Germany.)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5674
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.357
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             883
_reflns_number_gt                857
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0137P)²+1.6710P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0053(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         883
_refine_ls_number_parameters     57
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0180
_refine_ls_wR_factor_ref         0.0442
_refine_ls_wR_factor_gt          0.0439
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li -0.2500 -0.253(4) 0.7500 0.031(4) Uani 1 2 d S T P . .
Bi1 Bi 0.2500 0.31915(4) 0.7500 0.00891(10) Uani 1 2 d S T P . .
W1 W 0.24923(4) -0.17340(3) 0.51695(2) 0.00628(9) Uani 1 1 d . . . . .
O1 O 0.0881(8) 0.6473(6) 0.8660(4) 0.0120(7) Uani 1 1 d . . . . .
O2 O 0.0560(7) 0.1008(6) 0.9029(3) 0.0098(6) Uani 1 1 d . . . . .
O3 O 0.1222(8) -0.3626(7) 0.3938(4) 0.0145(7) Uani 1 1 d . . . . .
O4 O -0.0470(7) -0.0898(7) 0.6088(3) 0.0116(7) Uani 1 1 d . . . . .


_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
Li1 O4 2.031(12) 2_456 ?
Li1 O4 2.031(12) . ?
Li1 O1 2.107(8) 2_446 ?
Li1 O1 2.107(8) 1_545 ?
Li1 Bi1 3.605(17) 1_445 ?
Li1 Bi1 3.605(17) 1_545 ?
Bi1 O2 2.273(3) . ?
Bi1 O2 2.273(3) 2_556 ?
Bi1 O3 2.328(4) 4_656 ?
Bi1 O3 2.328(4) 3_556 ?
Bi1 O1 2.459(4) . ?
Bi1 O1 2.459(4) 2_556 ?
Bi1 Li1 3.605(18) 1_665 ?
Bi1 Li1 3.605(17) 1_565 ?
W1 O1 1.778(4) 2_546 ?
W1 O3 1.788(4) . ?
W1 O4 1.844(3) . ?
W1 O2 1.997(3) 4_655 ?
W1 O2 2.076(4) 2_556 ?
W1 O4 2.253(4) 3_556 ?
O1 W1 1.778(4) 2_566 ?
O1 Li1 2.107(8) 1_565 ?
O2 W1 1.997(3) 4_556 ?
O2 W1 2.076(4) 2_556 ?
O3 Bi1 2.328(4) 3_556 ?
O4 W1 2.253(4) 3_556 ?

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
O4 Li1 O4 121.8(12) 2_456 . ?
O4 Li1 O1 96.7(2) 2_456 2_446 ?
O4 Li1 O1 99.4(2) . 2_446 ?
O4 Li1 O1 99.4(2) 2_456 1_545 ?
O4 Li1 O1 96.7(2) . 1_545 ?
O1 Li1 O1 146.5(13) 2_446 1_545 ?
O4 Li1 Bi1 89.3(3) 2_456 1_445 ?
O4 Li1 Bi1 135.6(4) . 1_445 ?
O1 Li1 Bi1 41.5(4) 2_446 1_445 ?
O1 Li1 Bi1 109.5(8) 1_545 1_445 ?
O4 Li1 Bi1 135.6(4) 2_456 1_545 ?
O4 Li1 Bi1 89.3(3) . 1_545 ?
O1 Li1 Bi1 109.5(8) 2_446 1_545 ?
O1 Li1 Bi1 41.5(4) 1_545 1_545 ?
Bi1 Li1 Bi1 87.7(5) 1_445 1_545 ?
O2 Bi1 O2 108.68(18) . 2_556 ?
O2 Bi1 O3 89.81(13) . 4_656 ?
O2 Bi1 O3 97.79(13) 2_556 4_656 ?
O2 Bi1 O3 97.79(13) . 3_556 ?
O2 Bi1 O3 89.81(13) 2_556 3_556 ?
O3 Bi1 O3 167.0(2) 4_656 3_556 ?
O2 Bi1 O1 89.76(12) . . ?
O2 Bi1 O1 161.51(13) 2_556 . ?
O3 Bi1 O1 83.28(13) 4_656 . ?
O3 Bi1 O1 86.19(13) 3_556 . ?
O2 Bi1 O1 161.51(13) . 2_556 ?
O2 Bi1 O1 89.76(12) 2_556 2_556 ?
O3 Bi1 O1 86.19(13) 4_656 2_556 ?
O3 Bi1 O1 83.28(13) 3_556 2_556 ?
O1 Bi1 O1 71.85(17) . 2_556 ?
O2 Bi1 Li1 137.12(10) . 1_665 ?
O2 Bi1 Li1 96.2(2) 2_556 1_665 ?
O3 Bi1 Li1 51.73(19) 4_656 1_665 ?
O3 Bi1 Li1 117.1(2) 3_556 1_665 ?
O1 Bi1 Li1 69.9(2) . 1_665 ?
O1 Bi1 Li1 34.55(17) 2_556 1_665 ?
O2 Bi1 Li1 96.2(2) . 1_565 ?
O2 Bi1 Li1 137.12(10) 2_556 1_565 ?
O3 Bi1 Li1 117.1(2) 4_656 1_565 ?
O3 Bi1 Li1 51.73(19) 3_556 1_565 ?
O1 Bi1 Li1 34.54(17) . 1_565 ?
O1 Bi1 Li1 69.9(2) 2_556 1_565 ?
Li1 Bi1 Li1 87.7(5) 1_665 1_565 ?
O1 W1 O3 101.99(18) 2_546 . ?
O1 W1 O4 101.10(16) 2_546 . ?
O3 W1 O4 104.64(17) . . ?
O1 W1 O2 99.99(16) 2_546 4_655 ?
O3 W1 O2 90.25(16) . 4_655 ?
O4 W1 O2 150.91(17) . 4_655 ?
O1 W1 O2 92.12(15) 2_546 2_556 ?
O3 W1 O2 158.94(16) . 2_556 ?
O4 W1 O2 87.60(15) . 2_556 ?
O2 W1 O2 71.79(15) 4_655 2_556 ?
O1 W1 O4 171.98(15) 2_546 3_556 ?
O3 W1 O4 85.75(16) . 3_556 ?
O4 W1 O4 74.60(15) . 3_556 ?
O2 W1 O4 81.90(14) 4_655 3_556 ?
O2 W1 O4 81.02(15) 2_556 3_556 ?
W1 O1 Li1 121.9(6) 2_566 1_565 ?
W1 O1 Bi1 131.2(2) 2_566 . ?
Li1 O1 Bi1 104.0(5) 1_565 . ?
W1 O2 W1 108.21(15) 4_556 2_556 ?
W1 O2 Bi1 127.95(18) 4_556 . ?
W1 O2 Bi1 121.65(16) 2_556 . ?
W1 O3 Bi1 127.8(2) . 3_556 ?
W1 O4 Li1 130.3(6) . . ?
W1 O4 W1 105.40(15) . 3_556 ?
Li1 O4 W1 120.8(4) . 3_556 ?

_refine_diff_density_max         1.894
_refine_diff_density_min         -1.892
_refine_diff_density_rms         0.459

####################################################################### 
# 
# 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_mo_MH322_4_0m
_database_code_depnum_ccdc_archive 'CCDC 2539266'
loop_
_audit_author_name
_audit_author_address
'Vivien Wessels'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2026-03-19 deposited with the CCDC.	2026-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Na O8 W2 Y'
_chemical_formula_weight         607.60

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   5.2090(2)
_cell_length_b                   5.2090(2)
_cell_length_c                   11.2930(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     306.42(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    2828
_cell_measurement_theta_min      4.309
_cell_measurement_theta_max      32.404

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.585
_exptl_crystal_F_000             524
_exptl_transmission_factor_min   0.6474
_exptl_transmission_factor_max   0.7490
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    46.913
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
; 
 multi-scan absorption correction using SADABS 
(G. M. Sheldrick, (1996). SADABS. Program for Empirical 
Absorption Correction. University of Göttingen, Germany.)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2828
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.309
_diffrn_reflns_theta_max         32.404
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             276
_reflns_number_gt                243
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0176P)²+2.3434P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0054(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         276
_refine_ls_number_parameters     16
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0170
_refine_ls_R_factor_gt           0.0146
_refine_ls_wR_factor_ref         0.0372
_refine_ls_wR_factor_gt          0.0360
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_restrained_S_all      1.202
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.5000 0.7500 0.1250 0.0059(6) Uani 0.455(11) 4 d S T P A 1
Na1 Na 0.5000 0.7500 0.1250 0.0059(6) Uani 0.545(11) 4 d S T P A 2
O1 O 0.2426(6) 0.4062(5) 0.0393(3) 0.0171(5) Uani 1 1 d . . . . .
W1 W 0.0000 0.2500 0.1250 0.00888(17) Uani 1 4 d S T P A .


_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
Y1 O1 2.430(3) 8_454 ?
Y1 O1 2.430(3) 14 ?
Y1 O1 2.430(3) 9_665 ?
Y1 O1 2.430(3) 3 ?
Y1 O1 2.437(3) 6_564 ?
Y1 O1 2.437(3) 12_766 ?
Y1 O1 2.437(3) 15_565 ?
Y1 O1 2.437(3) . ?
Y1 Y1 3.84111(12) 9_665 ?
Y1 Y1 3.84111(11) 13_665 ?
Y1 Y1 3.84111(12) 9_675 ?
Y1 Y1 3.84111(11) 13_565 ?
Na1 O1 2.430(3) 8_454 ?
Na1 O1 2.430(3) 14 ?
Na1 O1 2.430(3) 9_665 ?
Na1 O1 2.430(3) 3 ?
Na1 O1 2.437(3) 6_564 ?
Na1 O1 2.437(3) 12_766 ?
Na1 O1 2.437(3) 15_565 ?
Na1 O1 2.437(3) . ?
Na1 W1 3.68332(14) 1_665 ?
Na1 W1 3.68332(14) . ?
Na1 W1 3.68332(14) 1_565 ?
Na1 W1 3.68332(14) 1_655 ?
O1 W1 1.788(3) . ?
O1 Na1 2.430(3) 9_665 ?
O1 Y1 2.430(3) 9_665 ?
W1 O1 1.787(3) 6_454 ?
W1 O1 1.787(3) 12_666 ?
W1 O1 1.787(3) 15 ?
W1 Na1 3.68332(14) 1_445 ?
W1 Na1 3.68332(14) 1_545 ?
W1 Na1 3.68332(14) 1_455 ?

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 Y1 O1 125.69(9) 8_454 14 ?
O1 Y1 O1 125.69(9) 8_454 9_665 ?
O1 Y1 O1 80.40(14) 14 9_665 ?
O1 Y1 O1 80.40(14) 8_454 3 ?
O1 Y1 O1 125.69(9) 14 3 ?
O1 Y1 O1 125.69(9) 9_665 3 ?
O1 Y1 O1 73.35(6) 8_454 6_564 ?
O1 Y1 O1 75.78(10) 14 6_564 ?
O1 Y1 O1 68.86(7) 9_665 6_564 ?
O1 Y1 O1 153.23(12) 3 6_564 ?
O1 Y1 O1 75.78(10) 8_454 12_766 ?
O1 Y1 O1 153.23(12) 14 12_766 ?
O1 Y1 O1 73.35(6) 9_665 12_766 ?
O1 Y1 O1 68.86(7) 3 12_766 ?
O1 Y1 O1 99.06(5) 6_564 12_766 ?
O1 Y1 O1 68.86(7) 8_454 15_565 ?
O1 Y1 O1 73.35(6) 14 15_565 ?
O1 Y1 O1 153.23(12) 9_665 15_565 ?
O1 Y1 O1 75.78(10) 3 15_565 ?
O1 Y1 O1 99.06(5) 6_564 15_565 ?
O1 Y1 O1 133.23(13) 12_766 15_565 ?
O1 Y1 O1 153.23(12) 8_454 . ?
O1 Y1 O1 68.86(7) 14 . ?
O1 Y1 O1 75.78(10) 9_665 . ?
O1 Y1 O1 73.36(6) 3 . ?
O1 Y1 O1 133.23(13) 6_564 . ?
O1 Y1 O1 99.06(5) 12_766 . ?
O1 Y1 O1 99.07(5) 15_565 . ?
O1 Y1 Y1 159.32(6) 8_454 9_665 ?
O1 Y1 Y1 70.47(7) 14 9_665 ?
O1 Y1 Y1 37.96(7) 9_665 9_665 ?
O1 Y1 Y1 100.79(7) 3 9_665 ?
O1 Y1 Y1 101.92(7) 6_564 9_665 ?
O1 Y1 Y1 85.34(7) 12_766 9_665 ?
O1 Y1 Y1 131.66(7) 15_565 9_665 ?
O1 Y1 Y1 37.82(7) . 9_665 ?
O1 Y1 Y1 37.96(6) 8_454 13_665 ?
O1 Y1 Y1 159.32(6) 14 13_665 ?
O1 Y1 Y1 100.79(7) 9_665 13_665 ?
O1 Y1 Y1 70.47(7) 3 13_665 ?
O1 Y1 Y1 85.34(7) 6_564 13_665 ?
O1 Y1 Y1 37.82(7) 12_766 13_665 ?
O1 Y1 Y1 101.92(7) 15_565 13_665 ?
O1 Y1 Y1 131.66(7) . 13_665 ?
Y1 Y1 Y1 122.700(2) 9_665 13_665 ?
O1 Y1 Y1 100.79(7) 8_454 9_675 ?
O1 Y1 Y1 37.96(7) 14 9_675 ?
O1 Y1 Y1 70.47(7) 9_665 9_675 ?
O1 Y1 Y1 159.32(6) 3 9_675 ?
O1 Y1 Y1 37.82(7) 6_564 9_675 ?
O1 Y1 Y1 131.66(7) 12_766 9_675 ?
O1 Y1 Y1 85.34(7) 15_565 9_675 ?
O1 Y1 Y1 101.92(7) . 9_675 ?
Y1 Y1 Y1 85.384(4) 9_665 9_675 ?
Y1 Y1 Y1 122.700(1) 13_665 9_675 ?
O1 Y1 Y1 70.47(7) 8_454 13_565 ?
O1 Y1 Y1 100.79(7) 14 13_565 ?
O1 Y1 Y1 159.32(6) 9_665 13_565 ?
O1 Y1 Y1 37.96(7) 3 13_565 ?
O1 Y1 Y1 131.66(7) 6_564 13_565 ?
O1 Y1 Y1 101.92(7) 12_766 13_565 ?
O1 Y1 Y1 37.82(7) 15_565 13_565 ?
O1 Y1 Y1 85.34(7) . 13_565 ?
Y1 Y1 Y1 122.700(1) 9_665 13_565 ?
Y1 Y1 Y1 85.384(4) 13_665 13_565 ?
Y1 Y1 Y1 122.700(2) 9_675 13_565 ?
O1 Na1 O1 125.69(9) 8_454 14 ?
O1 Na1 O1 125.69(9) 8_454 9_665 ?
O1 Na1 O1 80.40(14) 14 9_665 ?
O1 Na1 O1 80.40(14) 8_454 3 ?
O1 Na1 O1 125.69(9) 14 3 ?
O1 Na1 O1 125.69(9) 9_665 3 ?
O1 Na1 O1 73.35(6) 8_454 6_564 ?
O1 Na1 O1 75.78(10) 14 6_564 ?
O1 Na1 O1 68.86(7) 9_665 6_564 ?
O1 Na1 O1 153.23(12) 3 6_564 ?
O1 Na1 O1 75.78(10) 8_454 12_766 ?
O1 Na1 O1 153.23(12) 14 12_766 ?
O1 Na1 O1 73.35(6) 9_665 12_766 ?
O1 Na1 O1 68.86(7) 3 12_766 ?
O1 Na1 O1 99.06(5) 6_564 12_766 ?
O1 Na1 O1 68.86(7) 8_454 15_565 ?
O1 Na1 O1 73.35(6) 14 15_565 ?
O1 Na1 O1 153.23(12) 9_665 15_565 ?
O1 Na1 O1 75.78(10) 3 15_565 ?
O1 Na1 O1 99.06(5) 6_564 15_565 ?
O1 Na1 O1 133.23(13) 12_766 15_565 ?
O1 Na1 O1 153.23(12) 8_454 . ?
O1 Na1 O1 68.86(7) 14 . ?
O1 Na1 O1 75.78(10) 9_665 . ?
O1 Na1 O1 73.36(6) 3 . ?
O1 Na1 O1 133.23(13) 6_564 . ?
O1 Na1 O1 99.06(5) 12_766 . ?
O1 Na1 O1 99.07(5) 15_565 . ?
O1 Na1 W1 51.17(7) 8_454 1_665 ?
O1 Na1 W1 98.82(6) 14 1_665 ?
O1 Na1 W1 81.18(6) 9_665 1_665 ?
O1 Na1 W1 128.83(7) 3 1_665 ?
O1 Na1 W1 24.70(7) 6_564 1_665 ?
O1 Na1 W1 82.49(7) 12_766 1_665 ?
O1 Na1 W1 97.51(7) 15_565 1_665 ?
O1 Na1 W1 155.30(7) . 1_665 ?
O1 Na1 W1 128.83(7) 8_454 . ?
O1 Na1 W1 81.18(6) 14 . ?
O1 Na1 W1 98.82(6) 9_665 . ?
O1 Na1 W1 51.17(7) 3 . ?
O1 Na1 W1 155.30(7) 6_564 . ?
O1 Na1 W1 97.51(7) 12_766 . ?
O1 Na1 W1 82.49(7) 15_565 . ?
O1 Na1 W1 24.70(7) . . ?
W1 Na1 W1 180.0 1_665 . ?
O1 Na1 W1 81.18(6) 8_454 1_565 ?
O1 Na1 W1 51.17(7) 14 1_565 ?
O1 Na1 W1 128.83(7) 9_665 1_565 ?
O1 Na1 W1 98.82(6) 3 1_565 ?
O1 Na1 W1 82.49(7) 6_564 1_565 ?
O1 Na1 W1 155.30(7) 12_766 1_565 ?
O1 Na1 W1 24.70(7) 15_565 1_565 ?
O1 Na1 W1 97.51(7) . 1_565 ?
W1 Na1 W1 90.0 1_665 1_565 ?
W1 Na1 W1 90.0 . 1_565 ?
O1 Na1 W1 98.82(6) 8_454 1_655 ?
O1 Na1 W1 128.83(7) 14 1_655 ?
O1 Na1 W1 51.17(7) 9_665 1_655 ?
O1 Na1 W1 81.18(6) 3 1_655 ?
O1 Na1 W1 97.51(7) 6_564 1_655 ?
O1 Na1 W1 24.70(7) 12_766 1_655 ?
O1 Na1 W1 155.30(7) 15_565 1_655 ?
O1 Na1 W1 82.49(7) . 1_655 ?
W1 Na1 W1 90.0 1_665 1_655 ?
W1 Na1 W1 90.0 . 1_655 ?
W1 Na1 W1 180.0 1_565 1_655 ?
W1 O1 Na1 130.63(13) . 9_665 ?
W1 O1 Y1 130.63(13) . 9_665 ?
W1 O1 Na1 120.56(14) . . ?
Na1 O1 Na1 104.22(10) 9_665 . ?
W1 O1 Y1 120.56(14) . . ?
Y1 O1 Y1 104.22(10) 9_665 . ?
O1 W1 O1 107.03(9) 6_454 12_666 ?
O1 W1 O1 107.03(9) 6_454 15 ?
O1 W1 O1 114.46(19) 12_666 15 ?
O1 W1 O1 114.46(19) 6_454 . ?
O1 W1 O1 107.03(9) 12_666 . ?
O1 W1 O1 107.03(9) 15 . ?
O1 W1 Na1 34.74(9) 6_454 1_445 ?
O1 W1 Na1 100.26(9) 12_666 1_445 ?
O1 W1 Na1 79.74(9) 15 1_445 ?
O1 W1 Na1 145.26(9) . 1_445 ?
O1 W1 Na1 145.26(9) 6_454 . ?
O1 W1 Na1 79.74(9) 12_666 . ?
O1 W1 Na1 100.26(9) 15 . ?
O1 W1 Na1 34.74(9) . . ?
Na1 W1 Na1 180.0 1_445 . ?
O1 W1 Na1 100.26(9) 6_454 1_545 ?
O1 W1 Na1 145.26(9) 12_666 1_545 ?
O1 W1 Na1 34.74(9) 15 1_545 ?
O1 W1 Na1 79.74(9) . 1_545 ?
Na1 W1 Na1 90.0 1_445 1_545 ?
Na1 W1 Na1 90.0 . 1_545 ?
O1 W1 Na1 79.74(9) 6_454 1_455 ?
O1 W1 Na1 34.74(9) 12_666 1_455 ?
O1 W1 Na1 145.26(9) 15 1_455 ?
O1 W1 Na1 100.26(9) . 1_455 ?
Na1 W1 Na1 90.0 1_445 1_455 ?
Na1 W1 Na1 90.0 . 1_455 ?
Na1 W1 Na1 180.0 1_545 1_455 ?

_refine_diff_density_max         1.329
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.292

####################################################################### 
# 
# 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_mo_MH154W_950_2_RT_0m
_database_code_depnum_ccdc_archive 'CCDC 2539260'
loop_
_audit_author_name
_audit_author_address
'Vivien Wessels'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2026-03-19 deposited with the CCDC.	2026-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Li O8 Pr W2'
_chemical_formula_weight         643.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 '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'
Pr Pr -0.2180 2.8214 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   5.27312(3)
_cell_length_b                   5.27312(3)
_cell_length_c                   11.44153(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     318.141(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    3076
_cell_measurement_theta_min      4.256
_cell_measurement_theta_max      33.454

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.718
_exptl_crystal_F_000             548
_exptl_transmission_factor_min   0.4525
_exptl_transmission_factor_max   0.7514
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    43.605
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
; 
 multi-scan absorption correction using SADABS 
(G. M. Sheldrick, (1996). SADABS. Program for Empirical 
Absorption Correction. University of Göttingen, Germany.)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3076
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.256
_diffrn_reflns_theta_max         33.454
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             319
_reflns_number_gt                294
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0159P)²+6.5189P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0023(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         319
_refine_ls_number_parameters     16
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0231
_refine_ls_wR_factor_ref         0.0531
_refine_ls_wR_factor_gt          0.0517
_refine_ls_goodness_of_fit_ref   1.289
_refine_ls_restrained_S_all      1.289
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.0000 0.2500 0.1250 0.0112(4) Uani 0.511(5) 4 d S T P A 1
Li1 Li 0.0000 0.2500 0.1250 0.0112(4) Uani 0.489(5) 4 d S T P A 2
W1 W 0.5000 0.7500 0.1250 0.01400(18) Uani 1 4 d S T P A .
O1 O 0.2604(8) 0.5992(7) 0.0400(4) 0.0182(7) Uani 1 1 d . . . . .


_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
Pr1 O1 2.466(4) 3 ?
Pr1 O1 2.466(4) 9_565 ?
Pr1 O1 2.466(4) 14_545 ?
Pr1 O1 2.466(4) 8_344 ?
Pr1 O1 2.494(4) 6_454 ?
Pr1 O1 2.494(4) 15 ?
Pr1 O1 2.494(4) 12_666 ?
Pr1 O1 2.494(4) . ?
Pr1 Pr1 3.890147(11) 13 ?
Pr1 Pr1 3.890146(19) 9 ?
Pr1 Pr1 3.890146(19) 9_565 ?
Pr1 Pr1 3.890146(14) 13_455 ?
Li1 O1 2.466(4) 3 ?
Li1 O1 2.466(4) 9_565 ?
Li1 O1 2.466(4) 14_545 ?
Li1 O1 2.466(4) 8_344 ?
Li1 O1 2.494(4) 6_454 ?
Li1 O1 2.494(4) 15 ?
Li1 O1 2.494(4) 12_666 ?
Li1 O1 2.494(4) . ?
W1 O1 1.782(4) 15_565 ?
W1 O1 1.782(4) 6_564 ?
W1 O1 1.782(4) 12_766 ?
W1 O1 1.782(4) . ?
O1 Li1 2.466(4) 9_565 ?
O1 Pr1 2.466(4) 9_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
O1 Pr1 O1 125.87(12) 3 9_565 ?
O1 Pr1 O1 125.87(12) 3 14_545 ?
O1 Pr1 O1 80.09(19) 9_565 14_545 ?
O1 Pr1 O1 80.09(19) 3 8_344 ?
O1 Pr1 O1 125.87(12) 9_565 8_344 ?
O1 Pr1 O1 125.87(12) 14_545 8_344 ?
O1 Pr1 O1 152.50(16) 3 6_454 ?
O1 Pr1 O1 68.47(9) 9_565 6_454 ?
O1 Pr1 O1 76.70(14) 14_545 6_454 ?
O1 Pr1 O1 73.14(8) 8_344 6_454 ?
O1 Pr1 O1 76.70(14) 3 15 ?
O1 Pr1 O1 152.50(16) 9_565 15 ?
O1 Pr1 O1 73.14(8) 14_545 15 ?
O1 Pr1 O1 68.47(9) 8_344 15 ?
O1 Pr1 O1 98.75(7) 6_454 15 ?
O1 Pr1 O1 68.47(9) 3 12_666 ?
O1 Pr1 O1 73.14(7) 9_565 12_666 ?
O1 Pr1 O1 152.50(16) 14_545 12_666 ?
O1 Pr1 O1 76.70(14) 8_344 12_666 ?
O1 Pr1 O1 98.75(7) 6_454 12_666 ?
O1 Pr1 O1 134.09(18) 15 12_666 ?
O1 Pr1 O1 73.14(7) 3 . ?
O1 Pr1 O1 76.69(14) 9_565 . ?
O1 Pr1 O1 68.47(9) 14_545 . ?
O1 Pr1 O1 152.51(16) 8_344 . ?
O1 Pr1 O1 134.09(18) 6_454 . ?
O1 Pr1 O1 98.75(7) 15 . ?
O1 Pr1 O1 98.75(7) 12_666 . ?
O1 Pr1 Pr1 38.61(9) 3 13 ?
O1 Pr1 Pr1 160.09(9) 9_565 13 ?
O1 Pr1 Pr1 100.69(10) 14_545 13 ?
O1 Pr1 Pr1 69.86(9) 8_344 13 ?
O1 Pr1 Pr1 131.28(9) 6_454 13 ?
O1 Pr1 Pr1 38.09(9) 15 13 ?
O1 Pr1 Pr1 102.33(9) 12_666 13 ?
O1 Pr1 Pr1 85.05(9) . 13 ?
O1 Pr1 Pr1 160.09(9) 3 9 ?
O1 Pr1 Pr1 69.86(9) 9_565 9 ?
O1 Pr1 Pr1 38.61(9) 14_545 9 ?
O1 Pr1 Pr1 100.69(10) 8_344 9 ?
O1 Pr1 Pr1 38.09(9) 6_454 9 ?
O1 Pr1 Pr1 85.05(9) 15 9 ?
O1 Pr1 Pr1 131.28(9) 12_666 9 ?
O1 Pr1 Pr1 102.33(9) . 9 ?
Pr1 Pr1 Pr1 122.728(1) 13 9 ?
O1 Pr1 Pr1 100.69(10) 3 9_565 ?
O1 Pr1 Pr1 38.61(9) 9_565 9_565 ?
O1 Pr1 Pr1 69.86(9) 14_545 9_565 ?
O1 Pr1 Pr1 160.09(9) 8_344 9_565 ?
O1 Pr1 Pr1 102.33(9) 6_454 9_565 ?
O1 Pr1 Pr1 131.28(9) 15 9_565 ?
O1 Pr1 Pr1 85.05(9) 12_666 9_565 ?
O1 Pr1 Pr1 38.09(9) . 9_565 ?
Pr1 Pr1 Pr1 122.7 13 9_565 ?
Pr1 Pr1 Pr1 85.337(1) 9 9_565 ?
O1 Pr1 Pr1 69.86(9) 3 13_455 ?
O1 Pr1 Pr1 100.69(10) 9_565 13_455 ?
O1 Pr1 Pr1 160.09(9) 14_545 13_455 ?
O1 Pr1 Pr1 38.61(9) 8_344 13_455 ?
O1 Pr1 Pr1 85.05(9) 6_454 13_455 ?
O1 Pr1 Pr1 102.33(9) 15 13_455 ?
O1 Pr1 Pr1 38.09(9) 12_666 13_455 ?
O1 Pr1 Pr1 131.28(9) . 13_455 ?
Pr1 Pr1 Pr1 85.3 13 13_455 ?
Pr1 Pr1 Pr1 122.7 9 13_455 ?
Pr1 Pr1 Pr1 122.7 9_565 13_455 ?
O1 Li1 O1 125.87(12) 3 9_565 ?
O1 Li1 O1 125.87(12) 3 14_545 ?
O1 Li1 O1 80.09(19) 9_565 14_545 ?
O1 Li1 O1 80.09(19) 3 8_344 ?
O1 Li1 O1 125.87(12) 9_565 8_344 ?
O1 Li1 O1 125.87(12) 14_545 8_344 ?
O1 Li1 O1 152.50(16) 3 6_454 ?
O1 Li1 O1 68.47(9) 9_565 6_454 ?
O1 Li1 O1 76.70(14) 14_545 6_454 ?
O1 Li1 O1 73.14(8) 8_344 6_454 ?
O1 Li1 O1 76.70(14) 3 15 ?
O1 Li1 O1 152.50(16) 9_565 15 ?
O1 Li1 O1 73.14(8) 14_545 15 ?
O1 Li1 O1 68.47(9) 8_344 15 ?
O1 Li1 O1 98.75(7) 6_454 15 ?
O1 Li1 O1 68.47(9) 3 12_666 ?
O1 Li1 O1 73.14(7) 9_565 12_666 ?
O1 Li1 O1 152.50(16) 14_545 12_666 ?
O1 Li1 O1 76.70(14) 8_344 12_666 ?
O1 Li1 O1 98.75(7) 6_454 12_666 ?
O1 Li1 O1 134.09(18) 15 12_666 ?
O1 Li1 O1 73.14(7) 3 . ?
O1 Li1 O1 76.69(14) 9_565 . ?
O1 Li1 O1 68.47(9) 14_545 . ?
O1 Li1 O1 152.51(16) 8_344 . ?
O1 Li1 O1 134.09(18) 6_454 . ?
O1 Li1 O1 98.75(7) 15 . ?
O1 Li1 O1 98.75(7) 12_666 . ?
O1 W1 O1 107.34(13) 15_565 6_564 ?
O1 W1 O1 113.8(3) 15_565 12_766 ?
O1 W1 O1 107.34(13) 6_564 12_766 ?
O1 W1 O1 107.34(13) 15_565 . ?
O1 W1 O1 113.8(3) 6_564 . ?
O1 W1 O1 107.34(13) 12_766 . ?
W1 O1 Li1 131.98(19) . 9_565 ?
W1 O1 Pr1 131.98(19) . 9_565 ?
W1 O1 Li1 120.45(19) . . ?
Li1 O1 Li1 103.30(14) 9_565 . ?
W1 O1 Pr1 120.45(19) . . ?
Pr1 O1 Pr1 103.30(14) 9_565 . ?

_refine_diff_density_max         1.625
_refine_diff_density_min         -2.026
_refine_diff_density_rms         0.316

####################################################################### 
# 
# 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_mo_kka_IV_4_0m
_database_code_depnum_ccdc_archive 'CCDC 2539265'
loop_
_audit_author_name
_audit_author_address
'Vivien Wessels'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2026-03-19 deposited with the CCDC.	2026-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Li O8 W2 Y'
_chemical_formula_weight         591.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 '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'
Y Y -2.7962 3.5667 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   5.00380(10)
_cell_length_b                   5.7993(2)
_cell_length_c                   9.9959(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.1853(7)
_cell_angle_gamma                90
_cell_volume                     289.293(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    6256
_cell_measurement_theta_min      3.513
_cell_measurement_theta_max      27.976

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.791
_exptl_crystal_F_000             508
_exptl_transmission_factor_min   0.3308
_exptl_transmission_factor_max   0.7503
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    49.612
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
; 
 multi-scan absorption correction using SADABS 
(G. M. Sheldrick, (1996). SADABS. Program for Empirical 
Absorption Correction. University of Göttingen, Germany.)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6256
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.513
_diffrn_reflns_theta_max         27.976
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             706
_reflns_number_gt                693
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0125P)²+0.6844P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0142(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         706
_refine_ls_number_parameters     57
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0134
_refine_ls_R_factor_gt           0.0131
_refine_ls_wR_factor_ref         0.0313
_refine_ls_wR_factor_gt          0.0311
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_restrained_S_all      1.209
_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_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
Y1 Y 1.2500 0.70064(9) -0.2500 0.00909(12) Uani 1 2 d S T P A 1
Li1 Li 1.2500 -0.261(3) 0.2500 0.027(2) Uani 1 2 d S T P B 1
W1 W 0.75229(2) 0.81859(2) 0.01698(2) 0.00634(9) Uani 1 1 d . . . A 1
O1 O 0.9087(5) 0.6259(5) 0.1360(3) 0.0094(5) Uani 1 1 d . . . A 1
O2 O 1.0482(5) 0.8919(5) -0.0953(2) 0.0093(5) Uani 1 1 d . . . A 1
O3 O 0.6057(6) 0.6270(5) -0.1067(3) 0.0123(5) Uani 1 1 d . . . A 1
O4 O 0.4730(5) 0.9183(5) 0.1148(3) 0.0127(5) Uani 1 1 d . . . A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O2 2.207(3) . ?
Y1 O2 2.207(3) 2_754 ?
Y1 O3 2.243(3) 2_654 ?
Y1 O3 2.243(3) 1_655 ?
Y1 O1 2.376(3) 4_665 ?
Y1 O1 2.376(3) 3_765 ?
Y1 O4 2.891(3) 3_775 ?
Y1 O4 2.891(3) 4_675 ?
Y1 Li1 3.571(11) 3_755 ?
Y1 Li1 3.571(12) 3_855 ?
Y1 W1 3.59557(18) 1_655 ?
Y1 W1 3.59557(18) 2_654 ?
Li1 O1 2.088(6) 1_545 ?
Li1 O1 2.088(6) 2_745 ?
Li1 O4 2.092(8) 2_645 ?
Li1 O4 2.092(8) 1_645 ?
Li1 W1 3.316(2) 2_745 ?
Li1 W1 3.316(2) 1_545 ?
Li1 Y1 3.571(11) 3_755 ?
Li1 Y1 3.571(11) 3_855 ?
W1 O1 1.772(3) . ?
W1 O3 1.780(3) . ?
W1 O4 1.855(3) . ?
W1 O2 1.968(3) . ?
W1 O2 2.077(3) 3_775 ?
W1 O4 2.262(3) 3_675 ?
W1 Li1 3.316(2) 1_565 ?
W1 Y1 3.59555(18) 1_455 ?
W1 Y1 3.6336(4) 3_775 ?
O1 Li1 2.088(6) 1_565 ?
O1 Y1 2.376(3) 3_765 ?
O2 W1 2.077(3) 3_775 ?
O3 Y1 2.243(3) 1_455 ?
O4 Li1 2.093(9) 1_465 ?
O4 W1 2.262(3) 3_675 ?
O4 Y1 2.891(3) 3_775 ?

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
O2 Y1 O2 119.65(14) . 2_754 ?
O2 Y1 O3 99.25(10) . 2_654 ?
O2 Y1 O3 91.75(10) 2_754 2_654 ?
O2 Y1 O3 91.75(10) . 1_655 ?
O2 Y1 O3 99.25(10) 2_754 1_655 ?
O3 Y1 O3 158.06(16) 2_654 1_655 ?
O2 Y1 O1 157.30(10) . 4_665 ?
O2 Y1 O1 83.02(9) 2_754 4_665 ?
O3 Y1 O1 79.61(9) 2_654 4_665 ?
O3 Y1 O1 82.94(10) 1_655 4_665 ?
O2 Y1 O1 83.02(9) . 3_765 ?
O2 Y1 O1 157.30(10) 2_754 3_765 ?
O3 Y1 O1 82.94(10) 2_654 3_765 ?
O3 Y1 O1 79.61(9) 1_655 3_765 ?
O1 Y1 O1 74.33(13) 4_665 3_765 ?
O2 Y1 O4 61.08(8) . 3_775 ?
O2 Y1 O4 73.46(8) 2_754 3_775 ?
O3 Y1 O4 140.82(10) 2_654 3_775 ?
O3 Y1 O4 61.03(9) 1_655 3_775 ?
O1 Y1 O4 131.89(9) 4_665 3_775 ?
O1 Y1 O4 123.40(8) 3_765 3_775 ?
O2 Y1 O4 73.46(8) . 4_675 ?
O2 Y1 O4 61.08(8) 2_754 4_675 ?
O3 Y1 O4 61.03(9) 2_654 4_675 ?
O3 Y1 O4 140.82(10) 1_655 4_675 ?
O1 Y1 O4 123.40(8) 4_665 4_675 ?
O1 Y1 O4 131.89(9) 3_765 4_675 ?
O4 Y1 O4 80.31(11) 3_775 4_675 ?
O2 Y1 Li1 90.12(15) . 3_755 ?
O2 Y1 Li1 135.65(7) 2_754 3_755 ?
O3 Y1 Li1 48.76(12) 2_654 3_755 ?
O3 Y1 Li1 112.81(15) 1_655 3_755 ?
O1 Y1 Li1 71.95(17) 4_665 3_755 ?
O1 Y1 Li1 34.18(12) 3_765 3_755 ?
O4 Y1 Li1 149.02(9) 3_775 3_755 ?
O4 Y1 Li1 103.49(17) 4_675 3_755 ?
O2 Y1 Li1 135.65(7) . 3_855 ?
O2 Y1 Li1 90.12(15) 2_754 3_855 ?
O3 Y1 Li1 112.81(15) 2_654 3_855 ?
O3 Y1 Li1 48.76(12) 1_655 3_855 ?
O1 Y1 Li1 34.18(12) 4_665 3_855 ?
O1 Y1 Li1 71.95(17) 3_765 3_855 ?
O4 Y1 Li1 103.49(17) 3_775 3_855 ?
O4 Y1 Li1 149.02(9) 4_675 3_855 ?
Li1 Y1 Li1 89.0(4) 3_755 3_855 ?
O2 Y1 W1 73.44(7) . 1_655 ?
O2 Y1 W1 95.38(7) 2_754 1_655 ?
O3 Y1 W1 171.66(7) 2_654 1_655 ?
O3 Y1 W1 23.51(8) 1_655 1_655 ?
O1 Y1 W1 105.52(6) 4_665 1_655 ?
O1 Y1 W1 92.05(6) 3_765 1_655 ?
O4 Y1 W1 38.94(5) 3_775 1_655 ?
O4 Y1 W1 119.14(5) 4_675 1_655 ?
Li1 Y1 W1 125.99(8) 3_755 1_655 ?
Li1 Y1 W1 71.57(11) 3_855 1_655 ?
O2 Y1 W1 95.38(7) . 2_654 ?
O2 Y1 W1 73.44(7) 2_754 2_654 ?
O3 Y1 W1 23.51(8) 2_654 2_654 ?
O3 Y1 W1 171.66(7) 1_655 2_654 ?
O1 Y1 W1 92.05(6) 4_665 2_654 ?
O1 Y1 W1 105.52(6) 3_765 2_654 ?
O4 Y1 W1 119.14(5) 3_775 2_654 ?
O4 Y1 W1 38.94(5) 4_675 2_654 ?
Li1 Y1 W1 71.57(11) 3_755 2_654 ?
Li1 Y1 W1 125.99(8) 3_855 2_654 ?
W1 Y1 W1 158.065(17) 1_655 2_654 ?
O1 Li1 O1 143.5(8) 1_545 2_745 ?
O1 Li1 O4 93.16(13) 1_545 2_645 ?
O1 Li1 O4 104.89(15) 2_745 2_645 ?
O1 Li1 O4 104.89(15) 1_545 1_645 ?
O1 Li1 O4 93.16(13) 2_745 1_645 ?
O4 Li1 O4 120.3(8) 2_645 1_645 ?
O1 Li1 W1 165.8(5) 1_545 2_745 ?
O1 Li1 W1 28.11(15) 2_745 2_745 ?
O4 Li1 W1 83.40(19) 2_645 2_745 ?
O4 Li1 W1 88.6(2) 1_645 2_745 ?
O1 Li1 W1 28.11(15) 1_545 1_545 ?
O1 Li1 W1 165.8(5) 2_745 1_545 ?
O4 Li1 W1 88.6(2) 2_645 1_545 ?
O4 Li1 W1 83.40(19) 1_645 1_545 ?
W1 Li1 W1 163.9(5) 2_745 1_545 ?
O1 Li1 Y1 39.8(2) 1_545 3_755 ?
O1 Li1 Y1 108.8(5) 2_745 3_755 ?
O4 Li1 Y1 87.1(2) 2_645 3_755 ?
O4 Li1 Y1 139.6(3) 1_645 3_755 ?
W1 Li1 Y1 126.2(3) 2_745 3_755 ?
W1 Li1 Y1 67.01(11) 1_545 3_755 ?
O1 Li1 Y1 108.8(5) 1_545 3_855 ?
O1 Li1 Y1 39.8(2) 2_745 3_855 ?
O4 Li1 Y1 139.6(3) 2_645 3_855 ?
O4 Li1 Y1 87.1(2) 1_645 3_855 ?
W1 Li1 Y1 67.01(11) 2_745 3_855 ?
W1 Li1 Y1 126.2(3) 1_545 3_855 ?
Y1 Li1 Y1 89.0(4) 3_755 3_855 ?
O1 W1 O3 102.25(15) . . ?
O1 W1 O4 98.95(12) . . ?
O3 W1 O4 105.81(12) . . ?
O1 W1 O2 101.85(11) . . ?
O3 W1 O2 91.58(12) . . ?
O4 W1 O2 149.30(13) . . ?
O1 W1 O2 94.60(11) . 3_775 ?
O3 W1 O2 158.21(12) . 3_775 ?
O4 W1 O2 84.80(11) . 3_775 ?
O2 W1 O2 71.30(12) . 3_775 ?
O1 W1 O4 173.25(11) . 3_675 ?
O3 W1 O4 81.60(12) . 3_675 ?
O4 W1 O4 74.56(12) . 3_675 ?
O2 W1 O4 83.46(10) . 3_675 ?
O2 W1 O4 83.08(11) 3_775 3_675 ?
O1 W1 Li1 33.7(3) . 1_565 ?
O3 W1 Li1 130.6(3) . 1_565 ?
O4 W1 Li1 103.27(11) . 1_565 ?
O2 W1 Li1 82.70(10) . 1_565 ?
O2 W1 Li1 62.1(3) 3_775 1_565 ?
O4 W1 Li1 145.1(3) 3_675 1_565 ?
O1 W1 Y1 128.96(9) . 1_455 ?
O3 W1 Y1 30.17(10) . 1_455 ?
O4 W1 Y1 86.42(8) . 1_455 ?
O2 W1 Y1 97.59(7) . 1_455 ?
O2 W1 Y1 136.40(7) 3_775 1_455 ?
O4 W1 Y1 53.45(7) 3_675 1_455 ?
Li1 W1 Y1 160.6(3) 1_565 1_455 ?
O1 W1 Y1 94.32(9) . 3_775 ?
O3 W1 Y1 154.66(10) . 3_775 ?
O4 W1 Y1 52.08(9) . 3_775 ?
O2 W1 Y1 103.73(8) . 3_775 ?
O2 W1 Y1 33.08(7) 3_775 3_775 ?
O4 W1 Y1 80.26(7) 3_675 3_775 ?
Li1 W1 Y1 72.2(2) 1_565 3_775 ?
Y1 W1 Y1 125.947(6) 1_455 3_775 ?
W1 O1 Li1 118.2(4) . 1_565 ?
W1 O1 Y1 132.67(14) . 3_765 ?
Li1 O1 Y1 106.1(3) 1_565 3_765 ?
W1 O2 W1 108.70(12) . 3_775 ?
W1 O2 Y1 133.84(14) . . ?
W1 O2 Y1 116.01(12) 3_775 . ?
W1 O3 Y1 126.32(16) . 1_455 ?
W1 O4 Li1 130.0(4) . 1_465 ?
W1 O4 W1 105.44(12) . 3_675 ?
Li1 O4 W1 116.5(3) 1_465 3_675 ?
W1 O4 Y1 97.51(11) . 3_775 ?
Li1 O4 Y1 109.8(3) 1_465 3_775 ?
W1 O4 Y1 87.61(9) 3_675 3_775 ?

_refine_diff_density_max         1.958
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.312

####################################################################### 
# 
# 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_FB46_P-1
_database_code_depnum_ccdc_archive 'CCDC 2539259'
loop_
_audit_author_name
_audit_author_address
'Vivien Wessels'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2026-03-19 deposited with the CCDC.	2026-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'La Li O8 W2'
_chemical_formula_weight         641.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.1515(5)
_cell_length_b                   7.3957(5)
_cell_length_c                   7.5663(5)
_cell_angle_alpha                114.161(3)
_cell_angle_beta                 115.637(3)
_cell_angle_gamma                90.966(4)
_cell_volume                     319.90(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    27513
_cell_measurement_theta_min      3.106
_cell_measurement_theta_max      32.499

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.660
_exptl_crystal_F_000             544
_exptl_transmission_factor_min   0.6151
_exptl_transmission_factor_max   0.7503
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    42.427
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6151
_exptl_absorpt_correction_T_max  0.7503
_exptl_absorpt_process_details   
; 
 multi-scan absorption correction using SADABS 
(G. M. Sheldrick, (1996). SADABS. Program for Empirical 
Absorption Correction. University of Göttingen, Germany.)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27513
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.106
_diffrn_reflns_theta_max         32.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2326
_reflns_number_gt                2258
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+1.2936P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.00137(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2326
_refine_ls_number_parameters     110
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0162
_refine_ls_R_factor_gt           0.0153
_refine_ls_wR_factor_ref         0.0274
_refine_ls_wR_factor_gt          0.0273
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_restrained_S_all      1.210
_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_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
W1 W 0.25697(2) 0.79481(2) 0.52450(2) 0.00528(4) Uani 1 1 d . . . . .
W2 W 0.35611(2) 0.39794(2) 0.21691(2) 0.00520(4) Uani 1 1 d . . . . .
La1 La 0.81698(3) 0.21577(3) 0.04478(3) 0.00602(4) Uani 1 1 d . . . . .
Li1 Li -0.2593(14) 0.8194(14) 0.4846(17) 0.0280(19) Uani 1 1 d . . . . .
O1 O 0.2975(5) 0.4858(4) 0.0203(5) 0.0124(5) Uani 1 1 d . . . . .
O2 O 0.1820(4) 0.8650(4) 0.3083(4) 0.0103(5) Uani 1 1 d . . . . .
O3 O 0.0385(4) 0.8013(4) 0.5822(4) 0.0097(5) Uani 1 1 d . . . . .
O4 O 0.4394(4) 1.0335(4) 0.7473(4) 0.0116(5) Uani 1 1 d . . . . .
O5 O 0.1815(4) 0.1459(4) 0.0678(4) 0.0094(5) Uani 1 1 d . . . . .
O6 O 0.6158(4) 0.3317(4) 0.2467(4) 0.0087(5) Uani 1 1 d . . . . .
O7 O 0.1396(4) 0.4921(4) 0.3025(4) 0.0081(4) Uani 1 1 d . . . . .
O8 O 0.5159(4) 0.6730(4) 0.4896(4) 0.0067(4) Uani 1 1 d . . . . .


_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
W1 O2 1.783(3) . ?
W1 O3 1.792(3) . ?
W1 O4 1.801(3) . ?
W1 O7 2.044(3) . ?
W1 O8 2.144(2) . ?
W1 O6 2.166(2) 2_666 ?
W1 Li1 2.882(9) 2_576 ?
W1 W2 3.2311(3) . ?
W1 La1 3.5504(3) 2_666 ?
W2 O1 1.753(3) . ?
W2 O5 1.813(3) . ?
W2 O6 1.870(3) . ?
W2 O7 1.959(3) . ?
W2 O8 2.036(2) . ?
W2 O8 2.292(2) 2_666 ?
W2 Li1 3.332(9) 1_655 ?
W2 La1 3.5242(4) 1_455 ?
La1 O7 2.447(3) 1_655 ?
La1 O6 2.452(3) . ?
La1 O5 2.454(3) 2_655 ?
La1 O2 2.491(3) 2_665 ?
La1 O4 2.512(3) 1_544 ?
La1 O1 2.527(3) 2_665 ?
La1 O5 2.612(3) 1_655 ?
La1 O3 2.612(3) 2_666 ?
La1 Li1 3.713(10) 2_666 ?
La1 Li1 3.825(10) 1_644 ?
Li1 O8 1.946(9) 1_455 ?
Li1 O3 1.956(9) . ?
Li1 O2 2.103(10) 2_576 ?
Li1 O4 2.362(10) 2_576 ?

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
O2 W1 O3 106.41(12) . . ?
O2 W1 O4 97.13(13) . . ?
O3 W1 O4 101.22(12) . . ?
O2 W1 O7 91.63(11) . . ?
O3 W1 O7 92.05(11) . . ?
O4 W1 O7 161.27(11) . . ?
O2 W1 O8 95.26(11) . . ?
O3 W1 O8 153.57(11) . . ?
O4 W1 O8 90.66(11) . . ?
O7 W1 O8 72.02(10) . . ?
O2 W1 O6 167.52(11) . 2_666 ?
O3 W1 O6 84.16(11) . 2_666 ?
O4 W1 O6 87.02(12) . 2_666 ?
O7 W1 O6 81.20(10) . 2_666 ?
O8 W1 O6 72.86(9) . 2_666 ?
O2 W1 Li1 46.6(2) . 2_576 ?
O3 W1 Li1 94.47(18) . 2_576 ?
O4 W1 Li1 54.9(2) . 2_576 ?
O7 W1 Li1 137.7(2) . 2_576 ?
O8 W1 Li1 111.56(18) . 2_576 ?
O6 W1 Li1 141.0(2) 2_666 2_576 ?
O2 W1 W2 86.40(8) . . ?
O3 W1 W2 126.94(9) . . ?
O4 W1 W2 128.63(9) . . ?
O7 W1 W2 35.29(7) . . ?
O8 W1 W2 38.18(7) . . ?
O6 W1 W2 81.85(7) 2_666 . ?
Li1 W1 W2 126.68(19) 2_576 . ?
O2 W1 La1 149.39(9) . 2_666 ?
O3 W1 La1 45.02(9) . 2_666 ?
O4 W1 La1 81.64(9) . 2_666 ?
O7 W1 La1 99.07(7) . 2_666 ?
O8 W1 La1 115.31(7) . 2_666 ?
O6 W1 La1 42.80(7) 2_666 2_666 ?
Li1 W1 La1 114.7(2) 2_576 2_666 ?
W2 W1 La1 118.345(7) . 2_666 ?
O1 W2 O5 105.57(13) . . ?
O1 W2 O6 100.17(12) . . ?
O5 W2 O6 100.83(12) . . ?
O1 W2 O7 97.82(12) . . ?
O5 W2 O7 85.47(11) . . ?
O6 W2 O7 158.50(11) . . ?
O1 W2 O8 96.83(12) . . ?
O5 W2 O8 152.72(11) . . ?
O6 W2 O8 90.11(11) . . ?
O7 W2 O8 76.10(10) . . ?
O1 W2 O8 170.25(12) . 2_666 ?
O5 W2 O8 83.84(10) . 2_666 ?
O6 W2 O8 75.10(10) . 2_666 ?
O7 W2 O8 85.29(10) . 2_666 ?
O8 W2 O8 74.87(11) . 2_666 ?
O1 W2 W1 90.95(9) . . ?
O5 W2 W1 122.29(8) . . ?
O6 W2 W1 130.60(8) . . ?
O7 W2 W1 37.06(8) . . ?
O8 W2 W1 40.59(7) . . ?
O8 W2 W1 85.98(6) 2_666 . ?
O1 W2 Li1 76.7(2) . 1_655 ?
O5 W2 Li1 170.31(17) . 1_655 ?
O6 W2 Li1 69.48(17) . 1_655 ?
O7 W2 Li1 103.69(17) . 1_655 ?
O8 W2 Li1 32.34(18) . 1_655 ?
O8 W2 Li1 93.64(18) 2_666 1_655 ?
W1 W2 Li1 66.68(15) . 1_655 ?
O1 W2 La1 94.46(9) . 1_455 ?
O5 W2 La1 45.94(8) . 1_455 ?
O6 W2 La1 146.51(8) . 1_455 ?
O7 W2 La1 41.95(7) . 1_455 ?
O8 W2 La1 117.98(7) . 1_455 ?
O8 W2 La1 94.00(6) 2_666 1_455 ?
W1 W2 La1 78.586(8) . 1_455 ?
Li1 W2 La1 143.74(14) 1_655 1_455 ?
O7 La1 O6 98.10(9) 1_655 . ?
O7 La1 O5 123.45(8) 1_655 2_655 ?
O6 La1 O5 111.87(9) . 2_655 ?
O7 La1 O2 99.62(9) 1_655 2_665 ?
O6 La1 O2 144.57(9) . 2_665 ?
O5 La1 O2 82.88(9) 2_655 2_665 ?
O7 La1 O4 159.19(9) 1_655 1_544 ?
O6 La1 O4 77.68(9) . 1_544 ?
O5 La1 O4 76.35(9) 2_655 1_544 ?
O2 La1 O4 74.87(9) 2_665 1_544 ?
O7 La1 O1 76.57(9) 1_655 2_665 ?
O6 La1 O1 76.85(9) . 2_665 ?
O5 La1 O1 154.51(9) 2_655 2_665 ?
O2 La1 O1 77.79(9) 2_665 2_665 ?
O4 La1 O1 82.64(9) 1_544 2_665 ?
O7 La1 O5 60.75(8) 1_655 1_655 ?
O6 La1 O5 146.36(8) . 1_655 ?
O5 La1 O5 68.48(10) 2_655 1_655 ?
O2 La1 O5 68.55(9) 2_665 1_655 ?
O4 La1 O5 131.39(8) 1_544 1_655 ?
O1 La1 O5 118.11(9) 2_665 1_655 ?
O7 La1 O3 75.03(8) 1_655 2_666 ?
O6 La1 O3 63.46(8) . 2_666 ?
O5 La1 O3 77.35(8) 2_655 2_666 ?
O2 La1 O3 151.34(8) 2_665 2_666 ?
O4 La1 O3 119.30(9) 1_544 2_666 ?
O1 La1 O3 126.33(8) 2_665 2_666 ?
O5 La1 O3 84.85(8) 1_655 2_666 ?
O7 La1 W2 32.35(6) 1_655 1_655 ?
O6 La1 W2 129.22(6) . 1_655 ?
O5 La1 W2 97.89(6) 2_655 1_655 ?
O2 La1 W2 76.65(6) 2_665 1_655 ?
O4 La1 W2 151.43(6) 1_544 1_655 ?
O1 La1 W2 93.67(7) 2_665 1_655 ?
O5 La1 W2 29.93(6) 1_655 1_655 ?
O3 La1 W2 85.66(6) 2_666 1_655 ?
O7 La1 W1 93.13(6) 1_655 2_666 ?
O6 La1 W1 36.88(6) . 2_666 ?
O5 La1 W1 85.18(6) 2_655 2_666 ?
O2 La1 W1 165.95(6) 2_665 2_666 ?
O4 La1 W1 95.13(6) 1_544 2_666 ?
O1 La1 W1 111.20(6) 2_665 2_666 ?
O5 La1 W1 113.60(6) 1_655 2_666 ?
O3 La1 W1 29.02(6) 2_666 2_666 ?
W2 La1 W1 112.444(7) 1_655 2_666 ?
O7 La1 Li1 59.46(15) 1_655 2_666 ?
O6 La1 Li1 92.19(15) . 2_666 ?
O5 La1 Li1 72.15(16) 2_655 2_666 ?
O2 La1 Li1 123.24(15) 2_665 2_666 ?
O4 La1 Li1 140.32(15) 1_544 2_666 ?
O1 La1 Li1 132.76(16) 2_665 2_666 ?
O5 La1 Li1 55.03(15) 1_655 2_666 ?
O3 La1 Li1 30.09(14) 2_666 2_666 ?
W2 La1 Li1 58.28(13) 1_655 2_666 ?
W1 La1 Li1 59.11(13) 2_666 2_666 ?
O7 La1 Li1 120.90(14) 1_655 1_644 ?
O6 La1 Li1 140.39(14) . 1_644 ?
O5 La1 Li1 53.53(15) 2_655 1_644 ?
O2 La1 Li1 30.53(14) 2_665 1_644 ?
O4 La1 Li1 63.43(14) 1_544 1_644 ?
O1 La1 Li1 103.99(15) 2_665 1_644 ?
O5 La1 Li1 68.80(14) 1_655 1_644 ?
O3 La1 Li1 129.67(14) 2_666 1_644 ?
W2 La1 Li1 90.39(12) 1_655 1_644 ?
W1 La1 Li1 135.87(13) 2_666 1_644 ?
Li1 La1 Li1 112.51(18) 2_666 1_644 ?
O8 Li1 O3 129.3(5) 1_455 . ?
O8 Li1 O2 112.2(4) 1_455 2_576 ?
O3 Li1 O2 94.2(4) . 2_576 ?
O8 Li1 O4 104.6(4) 1_455 2_576 ?
O3 Li1 O4 124.6(4) . 2_576 ?
O2 Li1 O4 73.7(3) 2_576 2_576 ?
O8 Li1 W1 124.3(4) 1_455 2_576 ?
O3 Li1 W1 103.4(3) . 2_576 ?
O2 Li1 W1 38.02(16) 2_576 2_576 ?
O4 Li1 W1 38.58(15) 2_576 2_576 ?
O8 Li1 W2 34.05(19) 1_455 1_455 ?
O3 Li1 W2 119.9(4) . 1_455 ?
O2 Li1 W2 142.4(4) 2_576 1_455 ?
O4 Li1 W2 96.3(3) 2_576 1_455 ?
W1 Li1 W2 132.2(3) 2_576 1_455 ?
O8 Li1 La1 94.9(3) 1_455 2_666 ?
O3 Li1 La1 42.0(2) . 2_666 ?
O2 Li1 La1 87.3(3) 2_576 2_666 ?
O4 Li1 La1 156.7(4) 2_576 2_666 ?
W1 Li1 La1 119.0(3) 2_576 2_666 ?
W2 Li1 La1 107.0(2) 1_455 2_666 ?
O8 Li1 La1 82.5(3) 1_455 1_466 ?
O3 Li1 La1 97.2(4) . 1_466 ?
O2 Li1 La1 36.99(19) 2_576 1_466 ?
O4 Li1 La1 102.2(3) 2_576 1_466 ?
W1 Li1 La1 73.3(2) 2_576 1_466 ?
W2 Li1 La1 116.6(2) 1_455 1_466 ?
La1 Li1 La1 67.49(18) 2_666 1_466 ?
W2 O1 La1 140.02(14) . 2_665 ?
W1 O2 Li1 95.4(3) . 2_576 ?
W1 O2 La1 144.24(14) . 2_665 ?
Li1 O2 La1 112.5(3) 2_576 2_665 ?
W1 O3 Li1 146.1(3) . . ?
W1 O3 La1 105.95(11) . 2_666 ?
Li1 O3 La1 107.9(3) . 2_666 ?
W1 O4 Li1 86.5(3) . 2_576 ?
W1 O4 La1 146.94(14) . 1_566 ?
Li1 O4 La1 117.2(2) 2_576 1_566 ?
W2 O5 La1 142.65(13) . 2_655 ?
W2 O5 La1 104.13(11) . 1_455 ?
La1 O5 La1 111.52(10) 2_655 1_455 ?
W2 O6 W1 112.18(12) . 2_666 ?
W2 O6 La1 142.66(13) . . ?
W1 O6 La1 100.32(10) 2_666 . ?
W2 O7 W1 107.65(12) . . ?
W2 O7 La1 105.71(11) . 1_455 ?
W1 O7 La1 144.96(12) . 1_455 ?
Li1 O8 W2 113.6(3) 1_655 . ?
Li1 O8 W1 123.8(3) 1_655 . ?
W2 O8 W1 101.23(11) . . ?
Li1 O8 W2 112.5(3) 1_655 2_666 ?
W2 O8 W2 105.13(11) . 2_666 ?
W1 O8 W2 98.18(10) . 2_666 ?

_refine_diff_density_max         1.282
_refine_diff_density_min         -1.591
_refine_diff_density_rms         0.231

####################################################################### 
# 
# 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_mo_MH147_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2539270'
loop_
_audit_author_name
_audit_author_address
'Vivien Wessels'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2026-03-19 deposited with the CCDC.	2026-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Bi Na O8 W2'
_chemical_formula_weight         727.67

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'
Na Na 0.0362 0.0249 '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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   5.2823(9)
_cell_length_b                   5.2823(9)
_cell_length_c                   11.509(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     321.12(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2286
_cell_measurement_theta_min      4.245
_cell_measurement_theta_max      35.978

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    7.526
_exptl_crystal_F_000             612
_exptl_transmission_factor_min   0.4861
_exptl_transmission_factor_max   0.7490
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    63.139
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
; 
 multi-scan absorption correction using SADABS 
(G. M. Sheldrick, (1996). SADABS. Program for Empirical 
Absorption Correction. University of Göttingen, Germany.)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2286
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.245
_diffrn_reflns_theta_max         35.978
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             383
_reflns_number_gt                320
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+1.4706P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0047(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         383
_refine_ls_number_parameters     16
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0187
_refine_ls_wR_factor_ref         0.0355
_refine_ls_wR_factor_gt          0.0346
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.5000 0.7500 0.1250 0.0147(2) Uani 0.496(2) 4 d S T P A 1
Bi1 Bi 0.5000 0.7500 0.1250 0.0147(2) Uani 0.504(2) 4 d S T P A 2
W1 W 0.0000 0.2500 0.1250 0.01074(11) Uani 1 4 d S T P . .
O1 O 1.3480(5) 0.4891(5) 0.2909(2) 0.0185(5) Uani 1 1 d . . . . .


_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
Na1 O1 2.488(2) 6_664 ?
Na1 O1 2.488(2) 15_575 ?
Na1 O1 2.488(2) 12_756 ?
Na1 O1 2.488(2) 1_455 ?
Na1 O1 2.493(2) 4_464 ?
Na1 O1 2.493(2) 7_544 ?
Na1 O1 2.493(2) 10_556 ?
Na1 O1 2.493(2) 13_665 ?
Na1 Na1 3.9056(5) 13_665 ?
Na1 Na1 3.9056(5) 9_665 ?
Na1 Na1 3.9056(5) 13_565 ?
Na1 Na1 3.9056(5) 9_675 ?
Bi1 O1 2.488(2) 6_664 ?
Bi1 O1 2.488(2) 15_575 ?
Bi1 O1 2.488(2) 12_756 ?
Bi1 O1 2.488(2) 1_455 ?
Bi1 O1 2.493(2) 4_464 ?
Bi1 O1 2.493(2) 7_544 ?
Bi1 O1 2.493(2) 10_556 ?
Bi1 O1 2.493(2) 13_665 ?
W1 O1 1.782(2) 7_434 ?
W1 O1 1.782(2) 10_456 ?
W1 O1 1.782(2) 4_464 ?
W1 O1 1.782(2) 13_655 ?
O1 W1 1.782(2) 13_655 ?
O1 Na1 2.488(2) 1_655 ?
O1 Bi1 2.488(2) 1_655 ?
O1 Na1 2.493(2) 13_665 ?
O1 Bi1 2.493(2) 13_665 ?

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 Na1 O1 126.09(7) 6_664 15_575 ?
O1 Na1 O1 126.09(7) 6_664 12_756 ?
O1 Na1 O1 79.74(12) 15_575 12_756 ?
O1 Na1 O1 79.74(12) 6_664 1_455 ?
O1 Na1 O1 126.09(7) 15_575 1_455 ?
O1 Na1 O1 126.09(7) 12_756 1_455 ?
O1 Na1 O1 152.22(9) 6_664 4_464 ?
O1 Na1 O1 68.52(6) 15_575 4_464 ?
O1 Na1 O1 76.72(9) 12_756 4_464 ?
O1 Na1 O1 73.21(5) 1_455 4_464 ?
O1 Na1 O1 73.21(5) 6_664 7_544 ?
O1 Na1 O1 76.72(9) 15_575 7_544 ?
O1 Na1 O1 68.52(6) 12_756 7_544 ?
O1 Na1 O1 152.22(9) 1_455 7_544 ?
O1 Na1 O1 134.32(11) 4_464 7_544 ?
O1 Na1 O1 76.72(9) 6_664 10_556 ?
O1 Na1 O1 152.22(9) 15_575 10_556 ?
O1 Na1 O1 73.21(5) 12_756 10_556 ?
O1 Na1 O1 68.52(6) 1_455 10_556 ?
O1 Na1 O1 98.67(4) 4_464 10_556 ?
O1 Na1 O1 98.67(4) 7_544 10_556 ?
O1 Na1 O1 68.52(6) 6_664 13_665 ?
O1 Na1 O1 73.21(5) 15_575 13_665 ?
O1 Na1 O1 152.22(9) 12_756 13_665 ?
O1 Na1 O1 76.72(9) 1_455 13_665 ?
O1 Na1 O1 98.67(4) 4_464 13_665 ?
O1 Na1 O1 98.67(4) 7_544 13_665 ?
O1 Na1 O1 134.32(11) 10_556 13_665 ?
O1 Na1 Na1 38.40(6) 6_664 13_665 ?
O1 Na1 Na1 160.05(6) 15_575 13_665 ?
O1 Na1 Na1 101.00(6) 12_756 13_665 ?
O1 Na1 Na1 69.69(6) 1_455 13_665 ?
O1 Na1 Na1 131.28(6) 4_464 13_665 ?
O1 Na1 Na1 84.96(5) 7_544 13_665 ?
O1 Na1 Na1 38.32(5) 10_556 13_665 ?
O1 Na1 Na1 102.28(6) 13_665 13_665 ?
O1 Na1 Na1 160.05(6) 6_664 9_665 ?
O1 Na1 Na1 69.69(6) 15_575 9_665 ?
O1 Na1 Na1 38.40(6) 12_756 9_665 ?
O1 Na1 Na1 101.00(6) 1_455 9_665 ?
O1 Na1 Na1 38.32(5) 4_464 9_665 ?
O1 Na1 Na1 102.28(6) 7_544 9_665 ?
O1 Na1 Na1 84.96(5) 10_556 9_665 ?
O1 Na1 Na1 131.28(6) 13_665 9_665 ?
Na1 Na1 Na1 122.867(8) 13_665 9_665 ?
O1 Na1 Na1 69.69(6) 6_664 13_565 ?
O1 Na1 Na1 101.00(6) 15_575 13_565 ?
O1 Na1 Na1 160.05(6) 12_756 13_565 ?
O1 Na1 Na1 38.40(6) 1_455 13_565 ?
O1 Na1 Na1 84.96(5) 4_464 13_565 ?
O1 Na1 Na1 131.28(6) 7_544 13_565 ?
O1 Na1 Na1 102.28(6) 10_556 13_565 ?
O1 Na1 Na1 38.32(5) 13_665 13_565 ?
Na1 Na1 Na1 85.102(14) 13_665 13_565 ?
Na1 Na1 Na1 122.867(8) 9_665 13_565 ?
O1 Na1 Na1 101.00(6) 6_664 9_675 ?
O1 Na1 Na1 38.40(6) 15_575 9_675 ?
O1 Na1 Na1 69.69(6) 12_756 9_675 ?
O1 Na1 Na1 160.05(6) 1_455 9_675 ?
O1 Na1 Na1 102.28(6) 4_464 9_675 ?
O1 Na1 Na1 38.32(5) 7_544 9_675 ?
O1 Na1 Na1 131.28(6) 10_556 9_675 ?
O1 Na1 Na1 84.96(5) 13_665 9_675 ?
Na1 Na1 Na1 122.867(8) 13_665 9_675 ?
Na1 Na1 Na1 85.102(15) 9_665 9_675 ?
Na1 Na1 Na1 122.867(8) 13_565 9_675 ?
O1 Bi1 O1 126.09(7) 6_664 15_575 ?
O1 Bi1 O1 126.09(7) 6_664 12_756 ?
O1 Bi1 O1 79.74(12) 15_575 12_756 ?
O1 Bi1 O1 79.74(12) 6_664 1_455 ?
O1 Bi1 O1 126.09(7) 15_575 1_455 ?
O1 Bi1 O1 126.09(7) 12_756 1_455 ?
O1 Bi1 O1 152.22(9) 6_664 4_464 ?
O1 Bi1 O1 68.52(6) 15_575 4_464 ?
O1 Bi1 O1 76.72(9) 12_756 4_464 ?
O1 Bi1 O1 73.21(5) 1_455 4_464 ?
O1 Bi1 O1 73.21(5) 6_664 7_544 ?
O1 Bi1 O1 76.72(9) 15_575 7_544 ?
O1 Bi1 O1 68.52(6) 12_756 7_544 ?
O1 Bi1 O1 152.22(9) 1_455 7_544 ?
O1 Bi1 O1 134.32(11) 4_464 7_544 ?
O1 Bi1 O1 76.72(9) 6_664 10_556 ?
O1 Bi1 O1 152.22(9) 15_575 10_556 ?
O1 Bi1 O1 73.21(5) 12_756 10_556 ?
O1 Bi1 O1 68.52(6) 1_455 10_556 ?
O1 Bi1 O1 98.67(4) 4_464 10_556 ?
O1 Bi1 O1 98.67(4) 7_544 10_556 ?
O1 Bi1 O1 68.52(6) 6_664 13_665 ?
O1 Bi1 O1 73.21(5) 15_575 13_665 ?
O1 Bi1 O1 152.22(9) 12_756 13_665 ?
O1 Bi1 O1 76.72(9) 1_455 13_665 ?
O1 Bi1 O1 98.67(4) 4_464 13_665 ?
O1 Bi1 O1 98.67(4) 7_544 13_665 ?
O1 Bi1 O1 134.32(11) 10_556 13_665 ?
O1 W1 O1 107.14(7) 7_434 10_456 ?
O1 W1 O1 114.24(15) 7_434 4_464 ?
O1 W1 O1 107.14(7) 10_456 4_464 ?
O1 W1 O1 107.14(7) 7_434 13_655 ?
O1 W1 O1 114.24(15) 10_456 13_655 ?
O1 W1 O1 107.14(7) 4_464 13_655 ?
W1 O1 Na1 131.59(12) 13_655 1_655 ?
W1 O1 Bi1 131.59(12) 13_655 1_655 ?
W1 O1 Na1 120.88(11) 13_655 13_665 ?
Na1 O1 Na1 103.28(9) 1_655 13_665 ?
W1 O1 Bi1 120.88(11) 13_655 13_665 ?
Bi1 O1 Bi1 103.28(9) 1_655 13_665 ?

_refine_diff_density_max         1.552
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.299

####################################################################### 
# 
# 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_mo_kka_I_2w_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2539262'
loop_
_audit_author_name
_audit_author_address
'Vivien Wessels'
;Universitaet Augsburg
Germany
;
_audit_update_record             
;
2026-03-19 deposited with the CCDC.	2026-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Li O8 W2 Y'
_chemical_formula_weight         591.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 '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'
Y Y -2.7962 3.5667 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   5.1587(5)
_cell_length_b                   5.1587(5)
_cell_length_c                   11.1799(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     297.52(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    301(2)
_cell_measurement_reflns_used    1804
_cell_measurement_theta_min      4.351
_cell_measurement_theta_max      29.785

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.603
_exptl_crystal_F_000             508
_exptl_transmission_factor_min   0.3308
_exptl_transmission_factor_max   0.7503
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    48.240
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
; 
 multi-scan absorption correction using SADABS 
(G. M. Sheldrick, (1996). SADABS. Program for Empirical 
Absorption Correction. University of Göttingen, Germany.)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      301(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1804
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.351
_diffrn_reflns_theta_max         29.785
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             215
_reflns_number_gt                201
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+7.7929P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         215
_refine_ls_number_parameters     15
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0208
_refine_ls_wR_factor_ref         0.0469
_refine_ls_wR_factor_gt          0.0462
_refine_ls_goodness_of_fit_ref   1.382
_refine_ls_restrained_S_all      1.382
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.0000 0.2500 0.1250 0.0081(7) Uani 0.481(8) 4 d S T P A 1
Li1 Li 0.0000 0.2500 0.1250 0.0081(7) Uani 0.519(8) 4 d S T P A 2
W1 W 0.5000 0.7500 0.1250 0.01421(16) Uani 1 4 d S T P . .
O1 O 0.6597(10) 0.5051(10) 0.2108(5) 0.0203(9) Uani 1 1 d . . . . .


_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
Y1 O1 2.395(5) 12_656 ?
Y1 O1 2.395(5) 15_565 ?
Y1 O1 2.395(5) 6_554 ?
Y1 O1 2.395(5) 1_455 ?
Y1 O1 2.404(5) 10_556 ?
Y1 O1 2.404(5) 7_444 ?
Y1 O1 2.404(5) 4_454 ?
Y1 O1 2.404(5) 13 ?
Y1 W1 3.6478(4) . ?
Y1 W1 3.6478(4) 1_445 ?
Y1 W1 3.6478(4) 1_545 ?
Y1 W1 3.6478(4) 1_455 ?
Li1 O1 2.395(5) 12_656 ?
Li1 O1 2.395(5) 15_565 ?
Li1 O1 2.395(5) 6_554 ?
Li1 O1 2.395(5) 1_455 ?
Li1 O1 2.404(5) 10_556 ?
Li1 O1 2.404(5) 7_444 ?
Li1 O1 2.404(5) 4_454 ?
Li1 O1 2.404(5) 13 ?
W1 O1 1.788(5) 15_565 ?
W1 O1 1.788(5) 6_564 ?
W1 O1 1.788(5) 12_766 ?
W1 O1 1.788(5) . ?
W1 Y1 3.6478(4) 1_665 ?
W1 Y1 3.6478(4) 1_655 ?
W1 Y1 3.6478(4) 1_565 ?
O1 Li1 2.395(5) 1_655 ?
O1 Y1 2.395(5) 1_655 ?
O1 Li1 2.404(5) 13 ?
O1 Y1 2.404(5) 13 ?

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 Y1 O1 132.8(2) 12_656 15_565 ?
O1 Y1 O1 99.24(9) 12_656 6_554 ?
O1 Y1 O1 99.24(9) 15_565 6_554 ?
O1 Y1 O1 99.24(9) 12_656 1_455 ?
O1 Y1 O1 99.24(9) 15_565 1_455 ?
O1 Y1 O1 132.8(2) 6_554 1_455 ?
O1 Y1 O1 153.6(2) 12_656 10_556 ?
O1 Y1 O1 73.52(10) 15_565 10_556 ?
O1 Y1 O1 75.15(18) 6_554 10_556 ?
O1 Y1 O1 69.17(12) 1_455 10_556 ?
O1 Y1 O1 69.17(12) 12_656 7_444 ?
O1 Y1 O1 75.15(18) 15_565 7_444 ?
O1 Y1 O1 153.6(2) 6_554 7_444 ?
O1 Y1 O1 73.52(10) 1_455 7_444 ?
O1 Y1 O1 125.65(16) 10_556 7_444 ?
O1 Y1 O1 75.15(18) 12_656 4_454 ?
O1 Y1 O1 69.17(12) 15_565 4_454 ?
O1 Y1 O1 73.52(10) 6_554 4_454 ?
O1 Y1 O1 153.6(2) 1_455 4_454 ?
O1 Y1 O1 125.65(16) 10_556 4_454 ?
O1 Y1 O1 80.5(3) 7_444 4_454 ?
O1 Y1 O1 73.52(10) 12_656 13 ?
O1 Y1 O1 153.6(2) 15_565 13 ?
O1 Y1 O1 69.17(12) 6_554 13 ?
O1 Y1 O1 75.15(18) 1_455 13 ?
O1 Y1 O1 80.5(3) 10_556 13 ?
O1 Y1 O1 125.65(16) 7_444 13 ?
O1 Y1 O1 125.65(16) 4_454 13 ?
O1 Y1 W1 155.09(12) 12_656 . ?
O1 Y1 W1 24.91(12) 15_565 . ?
O1 Y1 W1 82.55(13) 6_554 . ?
O1 Y1 W1 97.45(13) 1_455 . ?
O1 Y1 W1 50.99(13) 10_556 . ?
O1 Y1 W1 98.32(12) 7_444 . ?
O1 Y1 W1 81.68(12) 4_454 . ?
O1 Y1 W1 129.01(13) 13 . ?
O1 Y1 W1 24.91(12) 12_656 1_445 ?
O1 Y1 W1 155.09(12) 15_565 1_445 ?
O1 Y1 W1 97.45(13) 6_554 1_445 ?
O1 Y1 W1 82.55(13) 1_455 1_445 ?
O1 Y1 W1 129.01(13) 10_556 1_445 ?
O1 Y1 W1 81.68(12) 7_444 1_445 ?
O1 Y1 W1 98.32(12) 4_454 1_445 ?
O1 Y1 W1 50.99(13) 13 1_445 ?
W1 Y1 W1 180.0 . 1_445 ?
O1 Y1 W1 82.55(13) 12_656 1_545 ?
O1 Y1 W1 97.45(13) 15_565 1_545 ?
O1 Y1 W1 24.91(12) 6_554 1_545 ?
O1 Y1 W1 155.09(12) 1_455 1_545 ?
O1 Y1 W1 98.32(12) 10_556 1_545 ?
O1 Y1 W1 129.01(13) 7_444 1_545 ?
O1 Y1 W1 50.99(13) 4_454 1_545 ?
O1 Y1 W1 81.68(12) 13 1_545 ?
W1 Y1 W1 90.0 . 1_545 ?
W1 Y1 W1 90.0 1_445 1_545 ?
O1 Y1 W1 97.45(13) 12_656 1_455 ?
O1 Y1 W1 82.55(13) 15_565 1_455 ?
O1 Y1 W1 155.09(12) 6_554 1_455 ?
O1 Y1 W1 24.91(12) 1_455 1_455 ?
O1 Y1 W1 81.68(12) 10_556 1_455 ?
O1 Y1 W1 50.99(13) 7_444 1_455 ?
O1 Y1 W1 129.01(13) 4_454 1_455 ?
O1 Y1 W1 98.32(12) 13 1_455 ?
W1 Y1 W1 90.0 . 1_455 ?
W1 Y1 W1 90.0 1_445 1_455 ?
W1 Y1 W1 180.0 1_545 1_455 ?
O1 Li1 O1 132.8(2) 12_656 15_565 ?
O1 Li1 O1 99.24(9) 12_656 6_554 ?
O1 Li1 O1 99.24(9) 15_565 6_554 ?
O1 Li1 O1 99.24(9) 12_656 1_455 ?
O1 Li1 O1 99.24(9) 15_565 1_455 ?
O1 Li1 O1 132.8(2) 6_554 1_455 ?
O1 Li1 O1 153.6(2) 12_656 10_556 ?
O1 Li1 O1 73.52(10) 15_565 10_556 ?
O1 Li1 O1 75.15(18) 6_554 10_556 ?
O1 Li1 O1 69.17(12) 1_455 10_556 ?
O1 Li1 O1 69.17(12) 12_656 7_444 ?
O1 Li1 O1 75.15(18) 15_565 7_444 ?
O1 Li1 O1 153.6(2) 6_554 7_444 ?
O1 Li1 O1 73.52(10) 1_455 7_444 ?
O1 Li1 O1 125.65(16) 10_556 7_444 ?
O1 Li1 O1 75.15(18) 12_656 4_454 ?
O1 Li1 O1 69.17(12) 15_565 4_454 ?
O1 Li1 O1 73.52(10) 6_554 4_454 ?
O1 Li1 O1 153.6(2) 1_455 4_454 ?
O1 Li1 O1 125.65(16) 10_556 4_454 ?
O1 Li1 O1 80.5(3) 7_444 4_454 ?
O1 Li1 O1 73.52(10) 12_656 13 ?
O1 Li1 O1 153.6(2) 15_565 13 ?
O1 Li1 O1 69.17(12) 6_554 13 ?
O1 Li1 O1 75.15(18) 1_455 13 ?
O1 Li1 O1 80.5(3) 10_556 13 ?
O1 Li1 O1 125.65(16) 7_444 13 ?
O1 Li1 O1 125.65(16) 4_454 13 ?
O1 W1 O1 106.75(16) 15_565 6_564 ?
O1 W1 O1 115.1(3) 15_565 12_766 ?
O1 W1 O1 106.75(16) 6_564 12_766 ?
O1 W1 O1 106.75(16) 15_565 . ?
O1 W1 O1 115.1(3) 6_564 . ?
O1 W1 O1 106.75(16) 12_766 . ?
O1 W1 Y1 34.35(16) 15_565 . ?
O1 W1 Y1 100.00(17) 6_564 . ?
O1 W1 Y1 145.65(16) 12_766 . ?
O1 W1 Y1 80.00(17) . . ?
O1 W1 Y1 145.65(16) 15_565 1_665 ?
O1 W1 Y1 80.00(17) 6_564 1_665 ?
O1 W1 Y1 34.35(16) 12_766 1_665 ?
O1 W1 Y1 100.00(17) . 1_665 ?
Y1 W1 Y1 180.0 . 1_665 ?
O1 W1 Y1 100.00(17) 15_565 1_655 ?
O1 W1 Y1 145.65(16) 6_564 1_655 ?
O1 W1 Y1 80.00(17) 12_766 1_655 ?
O1 W1 Y1 34.35(16) . 1_655 ?
Y1 W1 Y1 90.0 . 1_655 ?
Y1 W1 Y1 90.0 1_665 1_655 ?
O1 W1 Y1 80.00(17) 15_565 1_565 ?
O1 W1 Y1 34.35(16) 6_564 1_565 ?
O1 W1 Y1 100.00(17) 12_766 1_565 ?
O1 W1 Y1 145.65(16) . 1_565 ?
Y1 W1 Y1 90.0 . 1_565 ?
Y1 W1 Y1 90.0 1_665 1_565 ?
Y1 W1 Y1 180.0 1_655 1_565 ?
W1 O1 Li1 120.7(2) . 1_655 ?
W1 O1 Y1 120.7(2) . 1_655 ?
W1 O1 Li1 129.7(3) . 13 ?
Li1 O1 Li1 104.85(18) 1_655 13 ?
W1 O1 Y1 129.7(3) . 13 ?
Y1 O1 Y1 104.85(18) 1_655 13 ?

_refine_diff_density_max         1.687
_refine_diff_density_min         -1.520
_refine_diff_density_rms         0.251

