# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RZ079_0m
_database_code_depnum_ccdc_archive 'CCDC 2212710'
loop_
_audit_author_name
_audit_author_address
'Gunter Heymann'
;Institute of General, Inorganic, and Theoretical Chemistry
Austria
;
_audit_update_record             
;
2022-10-13 deposited with the CCDC.	2022-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        WTe2O7
_chemical_name_common            'tungsten tellurate'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'O7 Te2 W'
_chemical_formula_weight         551.05

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'
Te Te -0.5308 1.6751 '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                   5.3831(2)
_cell_length_b                   6.8749(3)
_cell_length_c                   8.0230(4)
_cell_angle_alpha                72.4360(10)
_cell_angle_beta                 85.695(2)
_cell_angle_gamma                68.1060(10)
_cell_volume                     262.42(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9869
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      39.42

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    6.974
_exptl_crystal_F_000             468
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    32.884
_shelx_estimated_absorpt_T_min   0.353
_shelx_estimated_absorpt_T_max   0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5505
_exptl_absorpt_correction_T_max  0.7477
_exptl_absorpt_process_details   'Bruker DIFABS-2014/5'
_exptl_absorpt_special_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec Microfocus'
_diffrn_radiation_monochromator  'multi layered optics'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4
_diffrn_reflns_number            22468
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.665
_diffrn_reflns_theta_max         39.464
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3157
_reflns_number_gt                2932
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

# 4. Refinement Data 

_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       'Bruker Apex III'
_computing_cell_refinement       'Bruker SAINT-V 8.34A'
_computing_data_reduction        'Bruker SAINT-V 8.34A'
_computing_structure_solution    SHELXTL-2013/1
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0131P)²+0.5744P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00302(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3157
_refine_ls_number_parameters     106
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0155
_refine_ls_wR_factor_ref         0.0323
_refine_ls_wR_factor_gt          0.0316
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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

# 5. Atomic Coordinates and Displacement Parameters 

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
Te1A Te 0.02845(3) 0.21413(2) 0.03050(2) 0.00503(3) Uani 0.9677(7) 1 d . . P A
1
W01A W 0.50630(4) 0.53362(4) 0.29649(2) 0.00420(4) Uani 0.9812(18) 1 d . . P B
1
Te1B Te 0.1585(9) 0.0956(7) 0.0994(6) 0.0060(10) Uani 0.0323(7) 1 d . . P A 2
W01B W 0.468(2) 0.5028(16) 0.2855(10) 0.00420(4) Uani 0.0188(18) 1 d . . P B 2
Te02 Te 0.19319(3) 0.08737(2) 0.57124(2) 0.00601(3) Uani 1 1 d . . . . .
O001 O 0.0710(3) 0.0666(3) 0.3544(2) 0.0060(3) Uani 1 1 d . . . . .
O002 O 0.1654(3) 0.5944(3) 0.1850(2) 0.0077(3) Uani 1 1 d . . . . .
O003 O 0.2599(3) 0.5657(3) 0.5062(2) 0.0073(3) Uani 1 1 d . . . . .
O004 O 0.5021(4) 0.2003(3) 0.7794(2) 0.0090(3) Uani 1 1 d . . . . .
O005 O 0.5066(3) 0.1843(3) 0.3890(2) 0.0062(3) Uani 1 1 d . . . . .
O006 O 0.7379(3) 0.4329(3) 0.1352(2) 0.0075(3) Uani 1 1 d . . . . .
O007 O 0.8231(3) 0.0326(3) 0.1070(2) 0.0071(3) Uani 1 1 d . . . . .


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

# 6. Molecular Geometry  

_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
Te1A O007 1.9028(17) 1_455 ?
Te1A O002 1.9196(17) 2_565 ?
Te1A O006 2.0556(16) 1_455 ?
Te1A O007 2.1722(16) 2_655 ?
Te1A O001 2.4818(17) . ?
W01A O004 1.7288(17) 2_666 ?
W01A O006 1.8337(16) . ?
W01A O003 1.8874(18) 2_666 ?
W01A O002 1.9467(18) . ?
W01A O003 2.0759(17) . ?
W01A O005 2.2888(17) . ?
W01A W01A 3.1561(4) 2_666 ?
Te1B O007 2.001(5) 1_455 ?
Te1B O001 2.031(5) . ?
Te1B O007 2.079(5) 2_655 ?
Te1B O004 2.173(5) 2_656 ?
W01B O002 1.683(12) . ?
W01B O006 1.832(7) . ?
W01B O004 2.012(14) 2_666 ?
W01B O005 2.029(12) . ?
W01B O003 2.093(7) . ?
W01B O003 2.129(13) 2_666 ?
Te02 O005 1.9156(16) 2_656 ?
Te02 O001 1.9677(17) . ?
Te02 O001 2.0279(17) 2_556 ?
Te02 O005 2.3040(17) . ?
Te02 O007 2.4675(18) 2_656 ?
Te02 Te02 3.1819(3) 2_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
O007 Te1A O002 99.71(8) 1_455 2_565 ?
O007 Te1A O006 85.67(7) 1_455 1_455 ?
O002 Te1A O006 82.83(7) 2_565 1_455 ?
O007 Te1A O007 74.36(7) 1_455 2_655 ?
O002 Te1A O007 85.56(7) 2_565 2_655 ?
O006 Te1A O007 154.83(7) 1_455 2_655 ?
O007 Te1A O001 70.88(7) 1_455 . ?
O002 Te1A O001 152.68(6) 2_565 . ?
O006 Te1A O001 71.13(6) 1_455 . ?
O007 Te1A O001 114.84(6) 2_655 . ?
O004 W01A O006 95.65(8) 2_666 . ?
O004 W01A O003 98.18(8) 2_666 2_666 ?
O006 W01A O003 101.46(8) . 2_666 ?
O004 W01A O002 95.96(8) 2_666 . ?
O006 W01A O002 100.22(8) . . ?
O003 W01A O002 152.72(8) 2_666 . ?
O004 W01A O003 98.43(8) 2_666 . ?
O006 W01A O003 165.76(7) . . ?
O003 W01A O003 74.53(8) 2_666 . ?
O002 W01A O003 80.40(7) . . ?
O004 W01A O005 177.93(8) 2_666 . ?
O006 W01A O005 84.00(7) . . ?
O003 W01A O005 83.89(7) 2_666 . ?
O002 W01A O005 82.10(7) . . ?
O003 W01A O005 82.00(6) . . ?
O004 W01A W01A 100.46(6) 2_666 2_666 ?
O006 W01A W01A 139.14(6) . 2_666 ?
O003 W01A W01A 39.34(5) 2_666 2_666 ?
O002 W01A W01A 114.95(5) . 2_666 ?
O003 W01A W01A 35.19(5) . 2_666 ?
O005 W01A W01A 81.07(4) . 2_666 ?
O007 Te1B O001 79.78(18) 1_455 . ?
O007 Te1B O007 74.57(17) 1_455 2_655 ?
O001 Te1B O007 145.5(2) . 2_655 ?
O007 Te1B O004 111.2(2) 1_455 2_656 ?
O001 Te1B O004 81.05(17) . 2_656 ?
O007 Te1B O004 87.11(18) 2_655 2_656 ?
O002 W01B O006 111.2(5) . . ?
O002 W01B O004 95.1(3) . 2_666 ?
O006 W01B O004 86.7(5) . 2_666 ?
O002 W01B O005 97.2(8) . . ?
O006 W01B O005 91.9(4) . . ?
O004 W01B O005 167.3(7) 2_666 . ?
O002 W01B O003 86.2(3) . . ?
O006 W01B O003 162.4(8) . . ?
O004 W01B O003 89.5(5) 2_666 . ?
O005 W01B O003 88.1(3) . . ?
O002 W01B O003 155.5(4) . 2_666 ?
O006 W01B O003 93.0(5) . 2_666 ?
O004 W01B O003 82.6(6) 2_666 2_666 ?
O005 W01B O003 84.9(3) . 2_666 ?
O003 W01B O003 69.4(3) . 2_666 ?
O005 Te02 O001 93.63(7) 2_656 . ?
O005 Te02 O001 92.63(7) 2_656 2_556 ?
O001 Te02 O001 74.44(8) . 2_556 ?
O005 Te02 O005 77.00(7) 2_656 . ?
O001 Te02 O005 81.75(6) . . ?
O001 Te02 O005 153.40(6) 2_556 . ?
O005 Te02 O007 83.16(6) 2_656 2_656 ?
O001 Te02 O007 143.51(6) . 2_656 ?
O001 Te02 O007 69.44(6) 2_556 2_656 ?
O005 Te02 O007 131.86(6) . 2_656 ?
O005 Te02 Te02 93.92(5) 2_656 2_556 ?
O001 Te02 Te02 37.88(5) . 2_556 ?
O001 Te02 Te02 36.57(5) 2_556 2_556 ?
O005 Te02 Te02 118.76(4) . 2_556 ?
O007 Te02 Te02 105.86(4) 2_656 2_556 ?
Te02 O001 Te02 105.56(8) . 2_556 ?
Te02 O001 Te1B 142.46(15) . . ?
Te02 O001 Te1B 110.84(15) 2_556 . ?
Te02 O001 Te1A 145.56(8) . . ?
Te02 O001 Te1A 106.94(7) 2_556 . ?
Te1A O002 W01A 135.90(10) 2_565 . ?
W01A O003 W01A 105.47(8) 2_666 . ?
W01A O003 W01B 8.2(3) 2_666 2_666 ?
W01A O003 W01B 103.2(2) . 2_666 ?
W01A O004 W01B 7.5(3) 2_666 2_666 ?
W01A O004 Te1B 127.60(15) 2_666 2_656 ?
Te02 O005 W01B 133.0(3) 2_656 . ?
Te02 O005 W01A 128.29(8) 2_656 . ?
Te02 O005 Te02 103.00(7) 2_656 . ?
W01B O005 Te02 121.4(2) . . ?
W01A O005 Te02 123.25(7) . . ?
W01A O006 Te1A 158.51(10) . 1_655 ?
Te1A O007 Te1B 26.69(13) 1_655 1_655 ?
Te1A O007 Te1B 103.07(14) 1_655 2_655 ?
Te1A O007 Te1A 105.63(7) 1_655 2_655 ?
Te1A O007 Te02 111.85(8) 1_655 2_656 ?
Te1A O007 Te02 118.94(7) 2_655 2_656 ?

_refine_diff_density_max         1.925
_refine_diff_density_min         -1.875
_refine_diff_density_rms         0.275




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#                         END of CIF
#################################################################### 
_exptl_crystal_recrystallization_method High-pressure/high-temperature
