# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_Sr(VO2F)(SeO3)
_database_code_depnum_ccdc_archive 'CCDC 1586830'
_audit_update_record             
;
2017-11-21 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Sr(VO2F)(SeO3)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'F O5 Se Sr V'
_chemical_formula_weight         316.52

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   9.7816(7)
_cell_length_b                   8.0278(6)
_cell_length_c                   12.9267(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1015.07(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1817
_cell_measurement_theta_min      5.0980
_cell_measurement_theta_max      28.1130

_exptl_crystal_description       lozenge
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1152
_exptl_absorpt_coefficient_mu    19.486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.48555
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_reflns_number            3555
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.64
_diffrn_reflns_theta_max         25.34
_reflns_number_total             929
_reflns_number_gt                870
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0355P)²+0.1537P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00083(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         929
_refine_ls_number_parameters     83
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0219
_refine_ls_wR_factor_ref         0.0580
_refine_ls_wR_factor_gt          0.0568
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.23135(4) 0.13510(4) 0.67797(3) 0.00866(16) Uani 1 1 d . . .
Se1 Se 0.05399(4) 0.17101(5) 0.40773(3) 0.00921(17) Uani 1 1 d . . .
V1 V 0.54781(6) -0.08721(9) 0.59648(5) 0.00685(19) Uani 1 1 d . . .
F1 F 0.3918(2) -0.0972(3) 0.70029(17) 0.0105(5) Uani 1 1 d . . .
O1 O -0.1091(3) 0.1301(3) 0.3869(2) 0.0126(7) Uani 1 1 d . . .
O2 O 0.0701(3) 0.3626(3) 0.3449(2) 0.0115(7) Uani 1 1 d . . .
O3 O 0.0577(2) 0.2269(3) 0.5374(2) 0.0104(6) Uani 1 1 d . . .
O4 O 0.6289(2) -0.0489(3) 0.4856(2) 0.0099(6) Uani 1 1 d . . .
O5 O 0.6557(3) -0.1881(4) 0.6677(2) 0.0148(6) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sr1 0.0101(2) 0.0083(3) 0.0076(2) -0.00065(14) -0.00037(14) 0.00135(15)
Se1 0.0109(2) 0.0086(3) 0.0081(3) -0.00035(16) -0.00032(14) 0.00154(16)
V1 0.0074(3) 0.0087(4) 0.0044(4) 0.0001(3) -0.0005(2) 0.0006(3)
F1 0.0110(10) 0.0101(12) 0.0103(12) 0.0012(10) 0.0004(9) 0.0007(9)
O1 0.0120(14) 0.0106(16) 0.0150(16) -0.0008(12) -0.0037(12) -0.0012(11)
O2 0.0165(15) 0.0103(15) 0.0077(15) -0.0011(12) 0.0020(11) 0.0011(11)
O3 0.0129(13) 0.0105(14) 0.0078(15) -0.0016(12) -0.0012(10) 0.0029(12)
O4 0.0111(13) 0.0111(14) 0.0074(13) -0.0006(12) 0.0014(10) -0.0037(12)
O5 0.0124(13) 0.0200(16) 0.0119(15) 0.0061(13) -0.0004(11) 0.0037(13)

_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
Sr1 F1 2.454(2) . ?
Sr1 F1 2.480(2) 8_665 ?
Sr1 O1 2.582(3) 5_556 ?
Sr1 O1 2.587(3) 4_556 ?
Sr1 O3 2.594(3) . ?
Sr1 O4 2.611(3) 5_656 ?
Sr1 O2 2.673(3) 7_566 ?
Sr1 O5 2.686(3) 3_656 ?
Sr1 V1 3.6791(8) 8_665 ?
Sr1 Se1 3.6891(6) 4_556 ?
Sr1 V1 3.7252(7) . ?
Sr1 Se1 3.7753(6) 7_566 ?
Se1 O1 1.651(3) . ?
Se1 O3 1.736(3) . ?
Se1 O2 1.747(3) . ?
Se1 Sr1 3.6892(6) 4_456 ?
Se1 Sr1 3.7754(6) 7_565 ?
V1 O5 1.618(3) . ?
V1 O4 1.667(3) . ?
V1 O2 1.968(3) 4_556 ?
V1 O3 1.969(3) 8_655 ?
V1 F1 2.034(2) . ?
V1 O4 2.304(3) 5_656 ?
V1 V1 3.0094(13) 5_656 ?
V1 Sr1 3.6791(8) 8_655 ?
V1 Sr1 3.8612(8) 6_657 ?
F1 Sr1 2.480(2) 8_655 ?
O1 Sr1 2.582(3) 5_556 ?
O1 Sr1 2.587(3) 4_456 ?
O2 V1 1.968(3) 4_456 ?
O2 Sr1 2.673(3) 7_565 ?
O3 V1 1.969(3) 8_665 ?
O4 V1 2.304(3) 5_656 ?
O4 Sr1 2.611(3) 5_656 ?
O5 Sr1 2.686(3) 3_646 ?

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
F1 Sr1 F1 162.78(9) . 8_665 ?
F1 Sr1 O1 73.00(8) . 5_556 ?
F1 Sr1 O1 121.83(8) 8_665 5_556 ?
F1 Sr1 O1 101.89(8) . 4_556 ?
F1 Sr1 O1 72.51(8) 8_665 4_556 ?
O1 Sr1 O1 140.80(12) 5_556 4_556 ?
F1 Sr1 O3 135.79(8) . . ?
F1 Sr1 O3 61.15(8) 8_665 . ?
O1 Sr1 O3 72.75(9) 5_556 . ?
O1 Sr1 O3 87.77(9) 4_556 . ?
F1 Sr1 O4 63.84(8) . 5_656 ?
F1 Sr1 O4 125.31(8) 8_665 5_656 ?
O1 Sr1 O4 76.16(9) 5_556 5_656 ?
O1 Sr1 O4 67.34(9) 4_556 5_656 ?
O3 Sr1 O4 81.42(8) . 5_656 ?
F1 Sr1 O2 106.71(8) . 7_566 ?
F1 Sr1 O2 67.27(8) 8_665 7_566 ?
O1 Sr1 O2 89.69(9) 5_556 7_566 ?
O1 Sr1 O2 127.80(9) 4_556 7_566 ?
O3 Sr1 O2 100.20(8) . 7_566 ?
O4 Sr1 O2 164.67(8) 5_656 7_566 ?
F1 Sr1 O5 92.95(8) . 3_656 ?
F1 Sr1 O5 69.84(8) 8_665 3_656 ?
O1 Sr1 O5 150.17(9) 5_556 3_656 ?
O1 Sr1 O5 66.90(9) 4_556 3_656 ?
O3 Sr1 O5 129.74(9) . 3_656 ?
O4 Sr1 O5 121.75(8) 5_656 3_656 ?
O2 Sr1 O5 68.87(8) 7_566 3_656 ?
F1 Sr1 V1 165.60(5) . 8_665 ?
F1 Sr1 V1 31.56(5) 8_665 8_665 ?
O1 Sr1 V1 93.61(6) 5_556 8_665 ?
O1 Sr1 V1 85.04(6) 4_556 8_665 ?
O3 Sr1 V1 30.83(6) . 8_665 ?
O4 Sr1 V1 108.50(6) 5_656 8_665 ?
O2 Sr1 V1 77.82(6) 7_566 8_665 ?
O5 Sr1 V1 101.40(6) 3_656 8_665 ?
F1 Sr1 Se1 78.99(5) . 4_556 ?
F1 Sr1 Se1 94.86(5) 8_665 4_556 ?
O1 Sr1 Se1 130.28(7) 5_556 4_556 ?
O1 Sr1 Se1 22.94(6) 4_556 4_556 ?
O3 Sr1 Se1 103.30(6) . 4_556 ?
O4 Sr1 Se1 54.61(6) 5_656 4_556 ?
O2 Sr1 Se1 138.11(6) 7_566 4_556 ?
O5 Sr1 Se1 69.40(6) 3_656 4_556 ?
V1 Sr1 Se1 107.055(16) 8_665 4_556 ?
F1 Sr1 V1 30.45(5) . . ?
F1 Sr1 V1 148.37(5) 8_665 . ?
O1 Sr1 V1 84.14(6) 5_556 . ?
O1 Sr1 V1 75.87(6) 4_556 . ?
O3 Sr1 V1 118.82(6) . . ?
O4 Sr1 V1 37.72(6) 5_656 . ?
O2 Sr1 V1 136.21(6) 7_566 . ?
O5 Sr1 V1 96.98(6) 3_656 . ?
V1 Sr1 V1 145.70(2) 8_665 . ?
Se1 Sr1 V1 53.584(15) 4_556 . ?
F1 Sr1 Se1 120.97(5) . 7_566 ?
F1 Sr1 Se1 47.79(5) 8_665 7_566 ?
O1 Sr1 Se1 112.50(7) 5_556 7_566 ?
O1 Sr1 Se1 103.41(6) 4_556 7_566 ?
O3 Sr1 Se1 97.64(6) . 7_566 ?
O4 Sr1 Se1 170.70(6) 5_656 7_566 ?
O2 Sr1 Se1 24.63(6) 7_566 7_566 ?
O5 Sr1 Se1 52.18(6) 3_656 7_566 ?
V1 Sr1 Se1 68.554(14) 8_665 7_566 ?
Se1 Sr1 Se1 117.091(14) 4_556 7_566 ?
V1 Sr1 Se1 143.308(16) . 7_566 ?
O1 Se1 O3 103.24(13) . . ?
O1 Se1 O2 100.75(13) . . ?
O3 Se1 O2 102.69(13) . . ?
O1 Se1 Sr1 37.64(9) . 4_456 ?
O3 Se1 Sr1 101.48(8) . 4_456 ?
O2 Se1 Sr1 64.28(9) . 4_456 ?
O1 Se1 Sr1 113.44(10) . 7_565 ?
O3 Se1 Sr1 130.07(9) . 7_565 ?
O2 Se1 Sr1 39.61(9) . 7_565 ?
Sr1 Se1 Sr1 89.021(11) 4_456 7_565 ?
O5 V1 O4 105.73(13) . . ?
O5 V1 O2 99.61(14) . 4_556 ?
O4 V1 O2 96.28(13) . 4_556 ?
O5 V1 O3 100.56(13) . 8_655 ?
O4 V1 O3 93.21(12) . 8_655 ?
O2 V1 O3 154.43(11) 4_556 8_655 ?
O5 V1 F1 95.41(12) . . ?
O4 V1 F1 158.72(11) . . ?
O2 V1 F1 82.26(10) 4_556 . ?
O3 V1 F1 80.35(10) 8_655 . ?
O5 V1 O4 171.46(12) . 5_656 ?
O4 V1 O4 82.76(11) . 5_656 ?
O2 V1 O4 79.98(11) 4_556 5_656 ?
O3 V1 O4 77.74(11) 8_655 5_656 ?
F1 V1 O4 76.07(9) . 5_656 ?
O5 V1 V1 155.14(11) . 5_656 ?
O4 V1 V1 49.41(9) . 5_656 ?
O2 V1 V1 85.84(9) 4_556 5_656 ?
O3 V1 V1 82.44(8) 8_655 5_656 ?
F1 V1 V1 109.39(7) . 5_656 ?
O4 V1 V1 33.34(6) 5_656 5_656 ?
O5 V1 Sr1 91.03(10) . 8_655 ?
O4 V1 Sr1 135.34(9) . 8_655 ?
O2 V1 Sr1 121.81(9) 4_556 8_655 ?
O3 V1 Sr1 42.48(8) 8_655 8_655 ?
F1 V1 Sr1 39.66(6) . 8_655 ?
O4 V1 Sr1 82.08(7) 5_656 8_655 ?
V1 V1 Sr1 106.77(3) 5_656 8_655 ?
O5 V1 Sr1 128.38(10) . . ?
O4 V1 Sr1 123.39(9) . . ?
O2 V1 Sr1 62.89(8) 4_556 . ?
O3 V1 Sr1 92.13(7) 8_655 . ?
F1 V1 Sr1 37.70(6) . . ?
O4 V1 Sr1 43.89(7) 5_656 . ?
V1 V1 Sr1 75.71(2) 5_656 . ?
Sr1 V1 Sr1 65.956(12) 8_655 . ?
O5 V1 Sr1 59.88(11) . 6_657 ?
O4 V1 Sr1 110.04(9) . 6_657 ?
O2 V1 Sr1 40.02(8) 4_556 6_657 ?
O3 V1 Sr1 152.49(8) 8_655 6_657 ?
F1 V1 Sr1 82.47(7) . 6_657 ?
O4 V1 Sr1 118.51(7) 5_656 6_657 ?
V1 V1 Sr1 123.73(4) 5_656 6_657 ?
Sr1 V1 Sr1 114.138(18) 8_655 6_657 ?
Sr1 V1 Sr1 87.213(16) . 6_657 ?
V1 F1 Sr1 111.85(9) . . ?
V1 F1 Sr1 108.78(10) . 8_655 ?
Sr1 F1 Sr1 109.53(8) . 8_655 ?
Se1 O1 Sr1 131.64(14) . 5_556 ?
Se1 O1 Sr1 119.42(13) . 4_456 ?
Sr1 O1 Sr1 102.48(10) 5_556 4_456 ?
Se1 O2 V1 128.15(16) . 4_456 ?
Se1 O2 Sr1 115.76(12) . 7_565 ?
V1 O2 Sr1 111.73(12) 4_456 7_565 ?
Se1 O3 V1 124.01(14) . 8_665 ?
Se1 O3 Sr1 128.08(12) . . ?
V1 O3 Sr1 106.68(11) 8_665 . ?
V1 O4 V1 97.24(11) . 5_656 ?
V1 O4 Sr1 153.71(15) . 5_656 ?
V1 O4 Sr1 98.38(10) 5_656 5_656 ?
V1 O5 Sr1 162.84(15) . 3_646 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.059
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.146
####################################################################### 
# 
# 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_Ba(VO2F)(SeO3)
_database_code_depnum_ccdc_archive 'CCDC 1586831'
_audit_update_record             
;
2017-11-21 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Ba(VO2F)(SeO3)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba F O5 Se V'
_chemical_formula_weight         366.24

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   10.0539(6)
_cell_length_b                   8.3967(5)
_cell_length_c                   13.1744(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1112.18(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3275
_cell_measurement_theta_min      4.9460
_cell_measurement_theta_max      28.5270

_exptl_crystal_description       lozenge
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296
_exptl_absorpt_coefficient_mu    15.231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.46649
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_reflns_number            6406
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.52
_diffrn_reflns_theta_max         26.02
_reflns_number_total             1090
_reflns_number_gt                991
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0257P)²+0.3056P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00095(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1090
_refine_ls_number_parameters     83
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0205
_refine_ls_wR_factor_ref         0.0493
_refine_ls_wR_factor_gt          0.0466
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.77043(2) 0.13375(2) 0.31466(2) 0.00809(12) Uani 1 1 d . . .
Se1 Se 0.45497(4) 0.32423(5) 0.41788(3) 0.00790(14) Uani 1 1 d . . .
V1 V 0.44887(6) -0.07592(8) 0.40411(6) 0.00600(18) Uani 1 1 d . . .
F1 F 0.5941(2) -0.0935(3) 0.29821(19) 0.0106(5) Uani 1 1 d . . .
O1 O 0.6120(3) 0.3688(3) 0.3961(3) 0.0136(7) Uani 1 1 d . . .
O2 O 0.3730(3) -0.0392(3) 0.5139(2) 0.0093(6) Uani 1 1 d . . .
O3 O 0.4403(3) 0.1449(3) 0.3527(3) 0.0108(7) Uani 1 1 d . . .
O4 O 0.3346(3) -0.1531(3) 0.3323(3) 0.0135(7) Uani 1 1 d . . .
O5 O 0.4561(3) 0.2646(3) 0.5439(2) 0.0103(6) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ba1 0.00857(17) 0.00794(17) 0.00776(19) 0.00084(9) 0.00022(10) -0.00084(8)
Se1 0.0095(2) 0.0068(2) 0.0074(3) 0.00044(15) 0.00043(17) 0.00127(13)
V1 0.0054(3) 0.0076(3) 0.0050(4) -0.0003(3) -0.0005(3) -0.0008(2)
F1 0.0108(12) 0.0108(11) 0.0101(15) -0.0007(9) 0.0023(10) -0.0001(9)
O1 0.0123(15) 0.0113(14) 0.017(2) -0.0002(12) 0.0052(14) -0.0050(10)
O2 0.0116(13) 0.0095(13) 0.0067(17) 0.0007(11) 0.0031(12) 0.0014(10)
O3 0.0155(16) 0.0092(13) 0.0077(19) -0.0012(12) -0.0043(13) -0.0005(10)
O4 0.0119(16) 0.0188(14) 0.010(2) -0.0052(12) -0.0024(13) -0.0040(11)
O5 0.0162(15) 0.0109(13) 0.0037(17) 0.0047(12) 0.0026(12) 0.0041(10)

_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
Ba1 F1 2.614(2) . ?
Ba1 F1 2.673(2) 8_765 ?
Ba1 O1 2.738(3) 8_755 ?
Ba1 O1 2.754(3) . ?
Ba1 O5 2.772(3) 4_556 ?
Ba1 O3 2.790(3) 6_656 ?
Ba1 O2 2.795(3) 5_656 ?
Ba1 O4 2.840(3) 3_655 ?
Ba1 O4 3.157(3) 6_656 ?
Ba1 Se1 3.8034(5) . ?
Ba1 V1 3.8243(8) 6_656 ?
Ba1 V1 3.8652(7) . ?
Se1 O1 1.648(3) . ?
Se1 O5 1.734(3) . ?
Se1 O3 1.740(3) . ?
V1 O4 1.623(3) . ?
V1 O2 1.664(3) . ?
V1 O3 1.976(3) . ?
V1 O5 1.972(3) 5_656 ?
V1 F1 2.025(2) . ?
V1 O2 2.304(3) 5_656 ?
V1 V1 3.0110(14) 5_656 ?
V1 Ba1 3.8243(8) 6_556 ?
V1 Ba1 3.9110(7) 8_755 ?
F1 Ba1 2.673(2) 8_755 ?
O1 Ba1 2.738(3) 8_765 ?
O2 V1 2.304(3) 5_656 ?
O2 Ba1 2.795(3) 5_656 ?
O3 Ba1 2.790(3) 6_556 ?
O4 Ba1 2.840(3) 3_645 ?
O4 Ba1 3.157(3) 6_556 ?
O5 V1 1.972(3) 5_656 ?
O5 Ba1 2.772(3) 4_456 ?

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
F1 Ba1 F1 164.64(8) . 8_765 ?
F1 Ba1 O1 74.46(8) . 8_755 ?
F1 Ba1 O1 120.52(8) 8_765 8_755 ?
F1 Ba1 O1 99.39(7) . . ?
F1 Ba1 O1 73.28(7) 8_765 . ?
O1 Ba1 O1 132.78(14) 8_755 . ?
F1 Ba1 O5 137.51(8) . 4_556 ?
F1 Ba1 O5 56.47(8) 8_765 4_556 ?
O1 Ba1 O5 72.31(8) 8_755 4_556 ?
O1 Ba1 O5 84.66(9) . 4_556 ?
F1 Ba1 O3 111.97(8) . 6_656 ?
F1 Ba1 O3 66.13(7) 8_765 6_656 ?
O1 Ba1 O3 94.16(9) 8_755 6_656 ?
O1 Ba1 O3 129.64(8) . 6_656 ?
O5 Ba1 O3 96.22(9) 4_556 6_656 ?
F1 Ba1 O2 60.64(8) . 5_656 ?
F1 Ba1 O2 124.87(8) 8_765 5_656 ?
O1 Ba1 O2 71.05(9) 8_755 5_656 ?
O1 Ba1 O2 65.81(8) . 5_656 ?
O5 Ba1 O2 83.79(8) 4_556 5_656 ?
O3 Ba1 O2 164.54(7) 6_656 5_656 ?
F1 Ba1 O4 98.70(8) . 3_655 ?
F1 Ba1 O4 66.07(8) 8_765 3_655 ?
O1 Ba1 O4 159.99(10) 8_755 3_655 ?
O1 Ba1 O4 66.35(9) . 3_655 ?
O5 Ba1 O4 120.96(8) 4_556 3_655 ?
O3 Ba1 O4 70.62(8) 6_656 3_655 ?
O2 Ba1 O4 122.55(8) 5_656 3_655 ?
F1 Ba1 O4 62.02(7) . 6_656 ?
F1 Ba1 O4 119.98(7) 8_765 6_656 ?
O1 Ba1 O4 62.10(9) 8_755 6_656 ?
O1 Ba1 O4 154.69(9) . 6_656 ?
O5 Ba1 O4 120.62(8) 4_556 6_656 ?
O3 Ba1 O4 54.26(7) 6_656 6_656 ?
O2 Ba1 O4 112.60(7) 5_656 6_656 ?
O4 Ba1 O4 97.98(10) 3_655 6_656 ?
F1 Ba1 Se1 76.77(5) . . ?
F1 Ba1 Se1 95.37(5) 8_765 . ?
O1 Ba1 Se1 124.16(7) 8_755 . ?
O1 Ba1 Se1 22.63(5) . . ?
O5 Ba1 Se1 101.06(6) 4_556 . ?
O3 Ba1 Se1 141.15(6) 6_656 . ?
O2 Ba1 Se1 53.15(5) 5_656 . ?
O4 Ba1 Se1 70.64(6) 3_655 . ?
O4 Ba1 Se1 135.28(5) 6_656 . ?
F1 Ba1 V1 85.39(5) . 6_656 ?
F1 Ba1 V1 95.41(5) 8_765 6_656 ?
O1 Ba1 V1 73.67(7) 8_755 6_656 ?
O1 Ba1 V1 153.50(7) . 6_656 ?
O5 Ba1 V1 109.41(6) 4_556 6_656 ?
O3 Ba1 V1 29.87(5) 6_656 6_656 ?
O2 Ba1 V1 136.08(5) 5_656 6_656 ?
O4 Ba1 V1 87.19(7) 3_655 6_656 ?
O4 Ba1 V1 24.59(5) 6_656 6_656 ?
Se1 Ba1 V1 148.673(14) . 6_656 ?
F1 Ba1 V1 29.00(5) . . ?
F1 Ba1 V1 147.25(5) 8_765 . ?
O1 Ba1 V1 82.62(6) 8_755 . ?
O1 Ba1 V1 73.97(5) . . ?
O5 Ba1 V1 119.91(6) 4_556 . ?
O3 Ba1 V1 140.19(6) 6_656 . ?
O2 Ba1 V1 36.17(6) 5_656 . ?
O4 Ba1 V1 100.59(6) 3_655 . ?
O4 Ba1 V1 90.60(5) 6_656 . ?
Se1 Ba1 V1 52.054(13) . . ?
V1 Ba1 V1 114.359(18) 6_656 . ?
O1 Se1 O5 103.05(15) . . ?
O1 Se1 O3 101.04(14) . . ?
O5 Se1 O3 102.90(14) . . ?
O1 Se1 Ba1 40.02(9) . . ?
O5 Se1 Ba1 102.43(9) . . ?
O3 Se1 Ba1 61.97(9) . . ?
O4 V1 O2 104.86(15) . . ?
O4 V1 O3 98.27(14) . . ?
O2 V1 O3 95.99(13) . . ?
O4 V1 O5 102.98(13) . 5_656 ?
O2 V1 O5 93.96(13) . 5_656 ?
O3 V1 O5 153.34(12) . 5_656 ?
O4 V1 F1 94.55(14) . . ?
O2 V1 F1 160.56(12) . . ?
O3 V1 F1 82.15(11) . . ?
O5 V1 F1 80.30(11) 5_656 . ?
O4 V1 O2 172.25(14) . 5_656 ?
O2 V1 O2 82.59(12) . 5_656 ?
O3 V1 O2 78.52(11) . 5_656 ?
O5 V1 O2 78.33(10) 5_656 5_656 ?
F1 V1 O2 78.07(10) . 5_656 ?
O4 V1 V1 154.15(12) . 5_656 ?
O2 V1 V1 49.36(9) . 5_656 ?
O3 V1 V1 84.57(10) . 5_656 ?
O5 V1 V1 83.30(9) 5_656 5_656 ?
F1 V1 V1 111.27(7) . 5_656 ?
O2 V1 V1 33.22(7) 5_656 5_656 ?
O4 V1 Ba1 54.01(11) . 6_556 ?
O2 V1 Ba1 110.77(10) . 6_556 ?
O3 V1 Ba1 44.69(9) . 6_556 ?
O5 V1 Ba1 149.15(9) 5_656 6_556 ?
F1 V1 Ba1 81.52(7) . 6_556 ?
O2 V1 Ba1 121.67(7) 5_656 6_556 ?
V1 V1 Ba1 126.70(3) 5_656 6_556 ?
O4 V1 Ba1 126.57(12) . . ?
O2 V1 Ba1 124.33(9) . . ?
O3 V1 Ba1 60.29(8) . . ?
O5 V1 Ba1 93.82(8) 5_656 . ?
F1 V1 Ba1 38.74(6) . . ?
O2 V1 Ba1 45.72(7) 5_656 . ?
V1 V1 Ba1 77.14(2) 5_656 . ?
Ba1 V1 Ba1 87.301(15) 6_556 . ?
O4 V1 Ba1 94.94(10) . 8_755 ?
O2 V1 Ba1 135.09(10) . 8_755 ?
O3 V1 Ba1 120.85(9) . 8_755 ?
O5 V1 Ba1 41.81(9) 5_656 8_755 ?
F1 V1 Ba1 39.34(7) . 8_755 ?
O2 V1 Ba1 80.90(6) 5_656 8_755 ?
V1 V1 Ba1 105.69(3) 5_656 8_755 ?
Ba1 V1 Ba1 113.477(18) 6_556 8_755 ?
Ba1 V1 Ba1 65.702(11) . 8_755 ?
V1 F1 Ba1 112.25(10) . . ?
V1 F1 Ba1 111.96(10) . 8_755 ?
Ba1 F1 Ba1 105.85(8) . 8_755 ?
Se1 O1 Ba1 131.78(14) . 8_765 ?
Se1 O1 Ba1 117.35(12) . . ?
Ba1 O1 Ba1 100.36(9) 8_765 . ?
V1 O2 V1 97.41(12) . 5_656 ?
V1 O2 Ba1 152.41(13) . 5_656 ?
V1 O2 Ba1 98.12(11) 5_656 5_656 ?
Se1 O3 V1 129.72(19) . . ?
Se1 O3 Ba1 118.09(12) . 6_556 ?
V1 O3 Ba1 105.44(11) . 6_556 ?
V1 O4 Ba1 155.80(16) . 3_645 ?
V1 O4 Ba1 101.40(12) . 6_556 ?
Ba1 O4 Ba1 89.24(9) 3_645 6_556 ?
Se1 O5 V1 124.59(15) . 5_656 ?
Se1 O5 Ba1 123.36(12) . 4_456 ?
V1 O5 Ba1 109.88(12) 5_656 4_456 ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.954
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.189
####################################################################### 
# 
# 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_Ba(MoOF2)(TeO4)
_database_code_depnum_ccdc_archive 'CCDC 1586832'
_audit_update_record             
;
2017-11-21 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Ba(MoOF2)(TeO4)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba F2 Mo O5 Te'
_chemical_formula_weight         478.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   5.4281(5)
_cell_length_b                   10.1306(7)
_cell_length_c                   12.3186(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.145(3)
_cell_angle_gamma                90.00
_cell_volume                     608.09(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1841
_cell_measurement_theta_min      3.6430
_cell_measurement_theta_max      29.0380

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             832
_exptl_absorpt_coefficient_mu    13.206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68975
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_reflns_number            3930
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.69
_diffrn_reflns_theta_max         26.37
_reflns_number_total             1245
_reflns_number_gt                1086
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0215P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1245
_refine_ls_number_parameters     91
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0550
_refine_ls_wR_factor_gt          0.0499
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te2 Te -0.43725(9) 0.38416(4) -0.56802(3) 0.00947(13) Uani 1 1 d . . .
Mo3 Mo -0.62451(13) 0.23879(5) -0.35479(5) 0.00985(15) Uani 1 1 d . . .
F2 F -1.0172(9) 0.1727(3) -0.4750(3) 0.0176(9) Uani 1 1 d . . .
F3 F -0.5853(9) 0.0343(3) -0.3952(3) 0.0173(9) Uani 1 1 d . . .
O1 O -0.7094(10) 0.5178(4) -0.5951(4) 0.0113(10) Uani 1 1 d . . .
O4 O -0.7237(10) 0.1656(4) -0.2398(4) 0.0149(11) Uani 1 1 d . . .
O5 O -0.5983(11) 0.2514(4) -0.5125(4) 0.0154(11) Uani 1 1 d . . .
O6 O -0.7330(11) 0.3985(4) -0.3519(4) 0.0201(12) Uani 1 1 d . . .
O7 O -0.2771(11) 0.2430(4) -0.2633(4) 0.0176(11) Uani 1 1 d . . .
Ba1 Ba -0.91693(9) 0.04202(4) -0.65338(3) 0.01450(13) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Te2 0.0103(3) 0.0103(2) 0.0087(2) 0.00011(16) 0.0050(2) 0.00026(17)
Mo3 0.0113(4) 0.0104(3) 0.0085(3) 0.0007(2) 0.0049(3) -0.0001(2)
F2 0.016(3) 0.019(2) 0.0134(19) 0.0050(16) 0.0028(18) -0.0009(17)
F3 0.019(3) 0.0125(18) 0.019(2) -0.0011(16) 0.0068(19) 0.0005(16)
O1 0.007(3) 0.012(2) 0.011(2) 0.0018(18) 0.000(2) 0.0049(18)
O4 0.016(3) 0.017(2) 0.012(2) 0.0058(19) 0.006(2) -0.003(2)
O5 0.023(3) 0.011(2) 0.016(2) -0.0008(19) 0.012(2) -0.007(2)
O6 0.022(3) 0.014(2) 0.031(3) 0.000(2) 0.018(3) 0.004(2)
O7 0.010(3) 0.024(2) 0.013(2) 0.003(2) 0.001(2) -0.001(2)
Ba1 0.0129(3) 0.0161(2) 0.0122(2) -0.00073(16) 0.00338(19) -0.00139(17)

_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
Te2 O5 1.889(4) . ?
Te2 O1 1.921(4) . ?
Te2 O1 2.061(4) 3_464 ?
Te2 O4 2.062(4) 4_565 ?
Te2 Te2 3.1284(8) 3_464 ?
Te2 Mo3 3.4496(7) 4_565 ?
Mo3 O7 1.719(5) . ?
Mo3 O6 1.727(4) . ?
Mo3 O4 1.875(4) . ?
Mo3 O5 2.013(4) . ?
Mo3 F2 2.098(4) . ?
Mo3 F3 2.163(3) . ?
Mo3 Te2 3.4496(7) 4_566 ?
O1 Te2 2.061(4) 3_464 ?
O4 Te2 2.062(4) 4_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Te2 O1 97.0(2) . . ?
O5 Te2 O1 91.82(18) . 3_464 ?
O1 Te2 O1 76.5(2) . 3_464 ?
O5 Te2 O4 86.42(18) . 4_565 ?
O1 Te2 O4 79.62(18) . 4_565 ?
O1 Te2 O4 155.67(18) 3_464 4_565 ?
O5 Te2 Te2 95.47(13) . 3_464 ?
O1 Te2 Te2 39.84(13) . 3_464 ?
O1 Te2 Te2 36.67(12) 3_464 3_464 ?
O4 Te2 Te2 119.32(12) 4_565 3_464 ?
O5 Te2 Mo3 98.01(13) . 4_565 ?
O1 Te2 Mo3 102.69(12) . 4_565 ?
O1 Te2 Mo3 170.15(12) 3_464 4_565 ?
O4 Te2 Mo3 27.36(13) 4_565 4_565 ?
Te2 Te2 Mo3 141.63(2) 3_464 4_565 ?
O7 Mo3 O6 104.4(2) . . ?
O7 Mo3 O4 96.4(2) . . ?
O6 Mo3 O4 98.1(2) . . ?
O7 Mo3 O5 96.2(2) . . ?
O6 Mo3 O5 97.48(19) . . ?
O4 Mo3 O5 156.86(18) . . ?
O7 Mo3 F2 161.88(19) . . ?
O6 Mo3 F2 93.7(2) . . ?
O4 Mo3 F2 82.34(17) . . ?
O5 Mo3 F2 79.67(18) . . ?
O7 Mo3 F3 89.08(18) . . ?
O6 Mo3 F3 166.1(2) . . ?
O4 Mo3 F3 83.43(16) . . ?
O5 Mo3 F3 77.45(15) . . ?
F2 Mo3 F3 72.81(15) . . ?
O7 Mo3 Te2 66.09(15) . 4_566 ?
O6 Mo3 Te2 105.45(15) . 4_566 ?
O4 Mo3 Te2 30.34(15) . 4_566 ?
O5 Mo3 Te2 153.74(14) . 4_566 ?
F2 Mo3 Te2 110.92(10) . 4_566 ?
F3 Mo3 Te2 82.85(10) . 4_566 ?
Te2 O1 Te2 103.5(2) . 3_464 ?
Mo3 O4 Te2 122.3(3) . 4_566 ?
Te2 O5 Mo3 129.4(2) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.915
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.261
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1586833'
_audit_update_record             
;
2017-11-21 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Ba(WOF2)(TeO4)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba F2 O5 Te W'
_chemical_formula_weight         566.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   5.4483(4)
_cell_length_b                   10.0179(7)
_cell_length_c                   12.3134(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.422(6)
_cell_angle_gamma                90.00
_cell_volume                     607.00(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1923
_cell_measurement_theta_min      4.1680
_cell_measurement_theta_max      28.4840

_exptl_crystal_description       Plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    6.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_absorpt_coefficient_mu    30.099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.48261
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_reflns_number            3832
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.66
_diffrn_reflns_theta_max         25.34
_reflns_number_total             1109
_reflns_number_gt                1017
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0310P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1109
_refine_ls_number_parameters     91
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0249
_refine_ls_wR_factor_ref         0.0573
_refine_ls_wR_factor_gt          0.0549
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W -0.62042(7) -0.23593(3) -0.85772(3) 0.00750(13) Uani 1 1 d . . .
Te1 Te -0.43330(11) -0.11355(5) -0.57043(5) 0.00723(17) Uani 1 1 d . . .
F1 F -1.0086(10) -0.1729(5) -0.9730(4) 0.0152(12) Uani 1 1 d . . .
F2 F -0.5874(11) -0.0334(5) -0.8975(5) 0.0140(12) Uani 1 1 d . . .
O1 O -0.7144(12) -0.1639(6) -0.7400(5) 0.0106(14) Uani 1 1 d U . .
O2 O -0.7106(12) 0.0159(6) -0.5925(5) 0.0096(14) Uani 1 1 d . . .
O3 O -0.5969(14) -0.2483(6) -0.5137(6) 0.0127(15) Uani 1 1 d . . .
O4 O -0.2703(13) -0.2380(6) -0.7660(6) 0.0146(15) Uani 1 1 d . . .
O5 O -0.7211(13) -0.4004(6) -0.8501(5) 0.0150(15) Uani 1 1 d . . .
Ba1 Ba -0.91966(11) -0.04490(5) -1.16128(5) 0.01150(17) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ba1 0.0099(3) 0.0134(3) 0.0090(3) 0.0009(2) 0.0020(2) 0.0014(2)
W1 0.0102(2) 0.0074(2) 0.0061(2) -0.00093(14) 0.00467(16) -0.00014(14)
Te1 0.0083(3) 0.0080(3) 0.0061(3) -0.0001(2) 0.0038(2) 0.0008(2)
F1 0.009(3) 0.022(3) 0.012(3) -0.002(2) 0.002(2) 0.001(2)
F2 0.015(3) 0.012(3) 0.016(3) 0.002(2) 0.007(2) -0.001(2)
O1 0.011(3) 0.017(3) 0.007(3) -0.004(2) 0.007(2) 0.001(2)
O2 0.007(3) 0.014(3) 0.006(3) -0.003(3) 0.001(3) -0.003(3)
O3 0.021(4) 0.011(3) 0.009(3) 0.002(2) 0.009(3) -0.006(3)
O4 0.009(3) 0.023(4) 0.011(3) -0.003(3) 0.004(3) -0.002(3)
O5 0.025(4) 0.005(3) 0.019(4) -0.001(3) 0.014(3) -0.003(3)


_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 O5 1.752(6) . ?
W1 O4 1.751(6) . ?
W1 O1 1.876(6) . ?
W1 O3 1.985(6) 4 ?
W1 F1 2.076(5) . ?
W1 F2 2.113(5) . ?
Te1 O3 1.907(6) . ?
Te1 O2 1.919(6) . ?
Te1 O1 2.053(6) . ?
Te1 O2 2.061(6) 3_454 ?
Te1 O5 2.633(6) 2_453 ?
Te1 Te1 3.1298(11) 3_454 ?
O2 Te1 2.061(6) 3_454 ?
O3 W1 1.985(6) 4_556 ?
O5 Te1 2.633(6) 2_443 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 W1 O4 103.5(3) . . ?
O5 W1 O1 97.2(3) . . ?
O4 W1 O1 95.1(3) . . ?
O5 W1 O3 97.4(3) . 4 ?
O4 W1 O3 96.8(3) . 4 ?
O1 W1 O3 158.5(2) . 4 ?
O5 W1 F1 94.1(3) . . ?
O4 W1 F1 162.3(2) . . ?
O1 W1 F1 82.8(2) . . ?
O3 W1 F1 80.4(2) 4 . ?
O5 W1 F2 167.3(3) . . ?
O4 W1 F2 89.0(2) . . ?
O1 W1 F2 83.6(2) . . ?
O3 W1 F2 78.8(2) 4 . ?
F1 W1 F2 73.3(2) . . ?
O3 Te1 O2 93.8(3) . . ?
O3 Te1 O1 86.4(3) . . ?
O2 Te1 O1 79.8(2) . . ?
O3 Te1 O2 91.2(3) . 3_454 ?
O2 Te1 O2 76.4(3) . 3_454 ?
O1 Te1 O2 155.9(2) . 3_454 ?
O3 Te1 O5 169.8(2) . 2_453 ?
O2 Te1 O5 75.9(2) . 2_453 ?
O1 Te1 O5 92.2(2) . 2_453 ?
O2 Te1 O5 85.9(2) 3_454 2_453 ?
O3 Te1 Te1 93.2(2) . 3_454 ?
O2 Te1 Te1 39.80(16) . 3_454 ?
O1 Te1 Te1 119.53(17) . 3_454 ?
O2 Te1 Te1 36.58(17) 3_454 3_454 ?
O5 Te1 Te1 78.68(14) 2_453 3_454 ?
W1 O1 Te1 123.2(3) . . ?
Te1 O2 Te1 103.6(3) . 3_454 ?
Te1 O3 W1 130.2(3) . 4_556 ?
W1 O5 Te1 125.8(3) . 2_443 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.116
_refine_diff_density_min         -1.845
_refine_diff_density_rms         0.384
