# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_s
_database_code_depnum_ccdc_archive 'CCDC 2001197'
loop_
_audit_author_name
_audit_author_address
'Xiaoming Wang'
;Shaanxi Normal University
China
;
_audit_update_record             
;
2020-05-05 deposited with the CCDC.	2020-07-16 downloaded from the CCDC.
;
_audit_creation_date             2018-01-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        BaNbF7
_chemical_formula_moiety         '0.13(Ba8 F56 Nb8)'
_chemical_formula_sum            'Ba F7 Nb'
_chemical_formula_weight         363.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -1.0456 8.4617 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -0.1121 2.4826 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'
loop_
_space_group_symop_operation_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'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'

_cell_length_a                   9.8855(16)
_cell_length_b                   9.8855(16)
_cell_length_c                   9.8855(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     966.0(5)
_cell_formula_units_Z            7.99992
_cell_measurement_reflns_used    1583
_cell_measurement_temperature    153
_cell_measurement_theta_max      68.326
_cell_measurement_theta_min      8.973
_shelx_estimated_absorpt_T_max   0.286
_shelx_estimated_absorpt_T_min   0.135
_exptl_absorpt_coefficient_mu    83.463
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.6062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1068 before and 0.0673 after correction. The Ratio of minimum to maximum transmission is 0.8050. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.995
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3472
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.320
_diffrn_reflns_theta_min         7.763
_diffrn_ambient_temperature      152.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                227
_reflns_number_total             297
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.898
_refine_diff_density_min         -1.487
_refine_diff_density_rms         0.224
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0426P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0757
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba01 Ba 1.0000 0.5000 1.0000 0.0094(4) Uani 1 6 d S T P . .
Ba02 Ba 0.5000 0.0000 0.5000 0.0112(4) Uani 1 6 d S T P . .
Nb03 Nb 0.77684(7) 0.22316(7) 0.72316(7) 0.0106(3) Uani 1 3 d S T P . .
F004 F 0.6646(4) 0.3354(4) 0.8354(4) 0.0150(13) Uani 1 3 d S T P . .
F005 F 0.8999(4) 0.3632(4) 0.7753(4) 0.0147(8) Uani 1 1 d . . . . .
F006 F 0.7427(4) 0.0531(5) 0.6168(4) 0.0158(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
Ba01 F005 2.782(4) 13_767 ?
Ba01 F005 2.782(4) 23_755 ?
Ba01 F005 2.782(4) 11_567 ?
Ba01 F005 2.782(4) 8_746 ?
Ba01 F005 2.782(4) 20_576 ?
Ba01 F005 2.782(4) . ?
Ba01 F006 2.842(4) 18_756 ?
Ba01 F006 2.842(4) 3_756 ?
Ba01 F006 2.842(4) 6_566 ?
Ba01 F006 2.842(4) 9_655 ?
Ba01 F006 2.842(4) 21_667 ?
Ba01 F006 2.842(4) 15_566 ?
Ba02 F004 2.819(7) 3_646 ?
Ba02 F004 2.819(7) 15_565 ?
Ba02 F005 3.197(4) 4_456 ?
Ba02 F005 3.197(4) 10_646 ?
Ba02 F005 3.197(4) 22_565 ?
Ba02 F005 3.197(4) 16_755 ?
Ba02 F006 2.714(4) 13_656 ?
Ba02 F006 2.714(4) . ?
Ba02 F006 2.714(4) 11_556 ?
Ba02 F006 2.714(4) 8_645 ?
Ba02 F006 2.714(4) 20_566 ?
Ba02 F006 2.714(4) 23_655 ?
Nb03 Ba01 3.8211(13) 3_746 ?
Nb03 F004 1.921(7) . ?
Nb03 F005 1.914(4) . ?
Nb03 F005 1.914(4) 7_665 ?
Nb03 F005 1.914(4) 10_646 ?
Nb03 F006 2.011(5) . ?
Nb03 F006 2.011(5) 7_665 ?
Nb03 F006 2.011(5) 10_646 ?
F004 Ba02 2.819(7) 3_656 ?
F005 Ba02 3.197(4) 4_556 ?
F006 Ba01 2.842(4) 3_746 ?

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
F005 Ba01 F005 119.937(8) 13_767 20_576 ?
F005 Ba01 F005 119.937(7) 20_576 23_755 ?
F005 Ba01 F005 60.063(8) 13_767 11_567 ?
F005 Ba01 F005 180.0 23_755 11_567 ?
F005 Ba01 F005 60.063(8) 8_746 23_755 ?
F005 Ba01 F005 60.063(8) 23_755 . ?
F005 Ba01 F005 60.063(7) 13_767 8_746 ?
F005 Ba01 F005 119.937(7) 8_746 11_567 ?
F005 Ba01 F005 180.0 13_767 . ?
F005 Ba01 F005 60.063(8) 20_576 . ?
F005 Ba01 F005 180.0 20_576 8_746 ?
F005 Ba01 F005 119.937(8) 8_746 . ?
F005 Ba01 F005 60.063(8) 20_576 11_567 ?
F005 Ba01 F005 119.937(8) 13_767 23_755 ?
F005 Ba01 F005 119.937(8) 11_567 . ?
F005 Ba01 F006 115.61(12) 13_767 18_756 ?
F005 Ba01 F006 94.79(13) 11_567 9_655 ?
F005 Ba01 F006 85.21(13) 11_567 21_667 ?
F005 Ba01 F006 94.79(13) 20_576 18_756 ?
F005 Ba01 F006 64.39(12) 8_746 21_667 ?
F005 Ba01 F006 85.21(13) 8_746 18_756 ?
F005 Ba01 F006 64.39(12) 20_576 9_655 ?
F005 Ba01 F006 63.19(12) 23_755 18_756 ?
F005 Ba01 F006 94.79(13) . 3_756 ?
F005 Ba01 F006 116.81(12) 11_567 18_756 ?
F005 Ba01 F006 94.79(13) 23_755 21_667 ?
F005 Ba01 F006 64.39(12) . 18_756 ?
F005 Ba01 F006 116.81(12) . 21_667 ?
F005 Ba01 F006 64.39(12) 13_767 6_566 ?
F005 Ba01 F006 85.21(13) 23_755 9_655 ?
F005 Ba01 F006 115.61(13) 23_755 15_566 ?
F005 Ba01 F006 64.39(12) 11_567 15_566 ?
F005 Ba01 F006 115.61(13) 8_746 9_655 ?
F005 Ba01 F006 94.79(13) 8_746 6_566 ?
F005 Ba01 F006 94.79(13) 13_767 15_566 ?
F005 Ba01 F006 63.19(12) 20_576 15_566 ?
F005 Ba01 F006 85.21(13) . 15_566 ?
F005 Ba01 F006 85.21(13) 13_767 3_756 ?
F005 Ba01 F006 63.19(12) 11_567 6_566 ?
F005 Ba01 F006 115.61(12) . 6_566 ?
F005 Ba01 F006 116.81(12) 20_576 3_756 ?
F005 Ba01 F006 63.19(12) 8_746 3_756 ?
F005 Ba01 F006 116.81(12) 8_746 15_566 ?
F005 Ba01 F006 116.81(12) 13_767 9_655 ?
F005 Ba01 F006 63.19(12) . 9_655 ?
F005 Ba01 F006 115.61(13) 11_567 3_756 ?
F005 Ba01 F006 63.19(12) 13_767 21_667 ?
F005 Ba01 F006 116.81(12) 23_755 6_566 ?
F005 Ba01 F006 85.21(13) 20_576 6_566 ?
F005 Ba01 F006 115.61(12) 20_576 21_667 ?
F005 Ba01 F006 64.39(12) 23_755 3_756 ?
F006 Ba01 F006 52.85(15) 18_756 21_667 ?
F006 Ba01 F006 180.0 15_566 3_756 ?
F006 Ba01 F006 127.15(14) 6_566 15_566 ?
F006 Ba01 F006 52.85(14) 6_566 9_655 ?
F006 Ba01 F006 52.85(14) 6_566 3_756 ?
F006 Ba01 F006 52.85(14) 18_756 15_566 ?
F006 Ba01 F006 127.15(15) 6_566 21_667 ?
F006 Ba01 F006 127.15(14) 18_756 3_756 ?
F006 Ba01 F006 127.15(14) 15_566 9_655 ?
F006 Ba01 F006 52.85(14) 3_756 9_655 ?
F006 Ba01 F006 127.15(15) 18_756 9_655 ?
F006 Ba01 F006 180.0 21_667 9_655 ?
F006 Ba01 F006 180.0 18_756 6_566 ?
F006 Ba01 F006 127.15(14) 3_756 21_667 ?
F006 Ba01 F006 52.85(14) 15_566 21_667 ?
F004 Ba02 F004 180.0 15_565 3_646 ?
F004 Ba02 F005 56.13(7) 3_646 16_755 ?
F004 Ba02 F005 123.87(7) 3_646 10_646 ?
F004 Ba02 F005 123.87(7) 3_646 4_456 ?
F004 Ba02 F005 56.13(7) 15_565 10_646 ?
F004 Ba02 F005 56.13(7) 3_646 22_565 ?
F004 Ba02 F005 123.87(7) 15_565 22_565 ?
F004 Ba02 F005 56.13(7) 15_565 4_456 ?
F004 Ba02 F005 123.87(7) 15_565 16_755 ?
F005 Ba02 F005 91.95(10) 22_565 16_755 ?
F005 Ba02 F005 88.05(10) 22_565 4_456 ?
F005 Ba02 F005 88.05(10) 10_646 16_755 ?
F005 Ba02 F005 91.95(10) 10_646 4_456 ?
F005 Ba02 F005 180.0 4_456 16_755 ?
F005 Ba02 F005 180.0 10_646 22_565 ?
F006 Ba02 F004 112.11(9) 20_566 15_565 ?
F006 Ba02 F004 112.11(9) 23_655 15_565 ?
F006 Ba02 F004 67.89(9) 23_655 3_646 ?
F006 Ba02 F004 112.11(9) 13_656 15_565 ?
F006 Ba02 F004 67.89(9) 11_556 15_565 ?
F006 Ba02 F004 67.89(9) 13_656 3_646 ?
F006 Ba02 F004 112.11(9) . 3_646 ?
F006 Ba02 F004 112.11(9) 8_645 3_646 ?
F006 Ba02 F004 112.11(9) 11_556 3_646 ?
F006 Ba02 F004 67.89(9) 8_645 15_565 ?
F006 Ba02 F004 67.89(9) . 15_565 ?
F006 Ba02 F004 67.89(9) 20_566 3_646 ?
F006 Ba02 F005 47.90(11) . 10_646 ?
F006 Ba02 F005 123.65(12) 23_655 22_565 ?
F006 Ba02 F005 132.10(11) . 22_565 ?
F006 Ba02 F005 56.35(12) . 16_755 ?
F006 Ba02 F005 132.10(11) 8_645 16_755 ?
F006 Ba02 F005 120.86(11) 23_655 4_456 ?
F006 Ba02 F005 47.90(11) 13_656 22_565 ?
F006 Ba02 F005 47.90(11) 8_645 4_456 ?
F006 Ba02 F005 120.86(11) 20_566 10_646 ?
F006 Ba02 F005 59.14(11) 20_566 22_565 ?
F006 Ba02 F005 59.14(11) 23_655 16_755 ?
F006 Ba02 F005 56.35(12) 13_656 4_456 ?
F006 Ba02 F005 59.14(11) 11_556 4_456 ?
F006 Ba02 F005 132.10(11) 20_566 4_456 ?
F006 Ba02 F005 123.65(12) 11_556 10_646 ?
F006 Ba02 F005 132.10(11) 13_656 10_646 ?
F006 Ba02 F005 123.65(12) 13_656 16_755 ?
F006 Ba02 F005 56.35(12) 11_556 22_565 ?
F006 Ba02 F005 120.86(11) 8_645 22_565 ?
F006 Ba02 F005 120.86(11) 11_556 16_755 ?
F006 Ba02 F005 59.14(11) 8_645 10_646 ?
F006 Ba02 F005 123.65(12) . 4_456 ?
F006 Ba02 F005 56.35(12) 23_655 10_646 ?
F006 Ba02 F005 47.90(11) 20_566 16_755 ?
F006 Ba02 F006 106.71(10) 13_656 23_655 ?
F006 Ba02 F006 73.29(10) 11_556 20_566 ?
F006 Ba02 F006 106.71(10) 11_556 8_645 ?
F006 Ba02 F006 180.0 23_655 11_556 ?
F006 Ba02 F006 73.29(10) 13_656 8_645 ?
F006 Ba02 F006 73.29(10) 23_655 8_645 ?
F006 Ba02 F006 106.71(10) . 11_556 ?
F006 Ba02 F006 180.0 20_566 8_645 ?
F006 Ba02 F006 73.29(10) . 20_566 ?
F006 Ba02 F006 106.71(10) . 8_645 ?
F006 Ba02 F006 73.29(10) 13_656 11_556 ?
F006 Ba02 F006 106.71(10) 23_655 20_566 ?
F006 Ba02 F006 180.0 . 13_656 ?
F006 Ba02 F006 73.29(10) . 23_655 ?
F006 Ba02 F006 106.71(10) 13_656 20_566 ?
F004 Nb03 Ba01 180.00(12) . 3_746 ?
F004 Nb03 F006 133.44(12) . 10_646 ?
F004 Nb03 F006 133.44(12) . 7_665 ?
F004 Nb03 F006 133.43(12) . . ?
F005 Nb03 Ba01 101.89(13) 10_646 3_746 ?
F005 Nb03 Ba01 101.89(13) . 3_746 ?
F005 Nb03 Ba01 101.89(13) 7_665 3_746 ?
F005 Nb03 F004 78.11(13) 7_665 . ?
F005 Nb03 F004 78.11(13) 10_646 . ?
F005 Nb03 F004 78.11(13) . . ?
F005 Nb03 F005 115.87(9) . 10_646 ?
F005 Nb03 F005 115.87(9) . 7_665 ?
F005 Nb03 F005 115.87(9) 10_646 7_665 ?
F005 Nb03 F006 76.81(18) . 7_665 ?
F005 Nb03 F006 78.53(17) 10_646 7_665 ?
F005 Nb03 F006 148.43(18) . . ?
F005 Nb03 F006 148.43(17) 7_665 7_665 ?
F005 Nb03 F006 78.53(17) 7_665 . ?
F005 Nb03 F006 78.53(17) . 10_646 ?
F005 Nb03 F006 76.81(18) 10_646 . ?
F005 Nb03 F006 76.81(18) 7_665 10_646 ?
F005 Nb03 F006 148.43(17) 10_646 10_646 ?
F006 Nb03 Ba01 46.56(12) 10_646 3_746 ?
F006 Nb03 Ba01 46.56(12) 7_665 3_746 ?
F006 Nb03 Ba01 46.57(12) . 3_746 ?
F006 Nb03 F006 77.93(18) 7_665 . ?
F006 Nb03 F006 77.93(18) 7_665 10_646 ?
F006 Nb03 F006 77.93(18) 10_646 . ?
Nb03 F004 Ba02 180.0(5) . 3_656 ?
Ba01 F005 Ba02 111.34(13) . 4_556 ?
Nb03 F005 Ba01 142.5(2) . . ?
Nb03 F005 Ba02 105.86(17) . 4_556 ?
Ba02 F006 Ba01 125.63(16) . 3_746 ?
Nb03 F006 Ba01 102.51(15) . 3_746 ?
Nb03 F006 Ba02 122.16(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
