# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2094842'
loop_
_audit_author_name
_audit_author_address
'Miriding Mutailipu'
;Chinese academic of science
China
;
_audit_update_record             
;
2021-07-07 deposited with the CCDC.	2021-08-26 downloaded from the CCDC.
;
_audit_creation_date             2021-07-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B2 Ba1 F2 O6 Zn3'
_chemical_formula_sum            'B2 Ba F2 O6 Zn3'
_chemical_formula_weight         489.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
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'
Zn Zn 0.2839 1.4301 '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      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   4.8900(5)
_cell_length_b                   4.8900(5)
_cell_length_c                   7.7146(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     159.76(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2631
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      4.81
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.239
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0913 before and 0.0514 after correction.
The Ratio of minimum to maximum transmission is 0.7054.
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    5.083
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             222
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4094
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.428
_diffrn_reflns_theta_min         2.640
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                243
_reflns_number_total             250
_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 (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.087(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0102
_refine_ls_R_factor_gt           0.0098
_refine_ls_restrained_S_all      1.218
_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)+(0.0088P)²+0.0560P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0245
_refine_ls_wR_factor_ref         0.0245
_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
Ba1 Ba 1.000000 0.000000 1.000000 0.01074(13) Uani 1 6 d S T P . .
Zn1 Zn 0.000000 0.000000 0.500000 0.00768(15) Uani 1 6 d S T P . .
Zn2 Zn 0.666667 0.333333 0.71259(6) 0.00863(13) Uani 1 3 d S T P . .
B1 B 0.333333 0.666667 0.6735(5) 0.0085(7) Uani 1 3 d S T P . .
O1 O 0.2957(3) 0.3687(3) 0.67063(17) 0.0108(3) Uani 1 1 d . . . . .
F1 F 0.666667 0.333333 0.9679(3) 0.0152(4) Uani 1 3 d S T P . .


_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 O1 3.0316(14) 5_657 ?
Ba1 O1 3.0316(14) 2_655 ?
Ba1 O1 3.0316(14) 3_655 ?
Ba1 O1 3.0316(14) 1_655 ?
Ba1 O1 3.0316(14) 4_657 ?
Ba1 O1 3.0316(14) 6_657 ?
Ba1 F1 2.8341(4) 4_757 ?
Ba1 F1 2.8341(4) 4_767 ?
Ba1 F1 2.8341(4) 1_655 ?
Ba1 F1 2.8341(4) 1_545 ?
Ba1 F1 2.8341(4) 4_657 ?
Ba1 F1 2.8341(4) . ?
Zn1 O1 2.1135(13) 4_556 ?
Zn1 O1 2.1135(13) 2 ?
Zn1 O1 2.1135(13) 5_556 ?
Zn1 O1 2.1135(13) 6_556 ?
Zn1 O1 2.1135(13) 3 ?
Zn1 O1 2.1135(13) . ?
Zn2 O1 1.9338(14) 2_655 ?
Zn2 O1 1.9338(14) 3_665 ?
Zn2 O1 1.9338(14) . ?
Zn2 F1 1.970(2) . ?
B1 O1 1.3745(13) 3_565 ?
B1 O1 1.3745(13) 2_665 ?
B1 O1 1.3745(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 Ba1 O1 180.0 5_657 2_655 ?
O1 Ba1 O1 123.62(4) 2_655 4_657 ?
O1 Ba1 O1 56.38(4) 2_655 1_655 ?
O1 Ba1 O1 56.38(4) 2_655 3_655 ?
O1 Ba1 O1 123.62(4) 2_655 6_657 ?
O1 Ba1 O1 123.62(4) 5_657 1_655 ?
O1 Ba1 O1 56.38(4) 3_655 1_655 ?
O1 Ba1 O1 56.38(4) 5_657 4_657 ?
O1 Ba1 O1 56.38(4) 6_657 4_657 ?
O1 Ba1 O1 180.0 6_657 3_655 ?
O1 Ba1 O1 123.62(4) 3_655 4_657 ?
O1 Ba1 O1 180.0 1_655 4_657 ?
O1 Ba1 O1 123.62(4) 5_657 3_655 ?
O1 Ba1 O1 56.38(4) 5_657 6_657 ?
O1 Ba1 O1 123.62(4) 6_657 1_655 ?
F1 Ba1 O1 61.01(5) 4_757 5_657 ?
F1 Ba1 O1 100.07(5) 1_655 6_657 ?
F1 Ba1 O1 79.93(5) 4_757 4_657 ?
F1 Ba1 O1 61.01(5) 4_657 4_657 ?
F1 Ba1 O1 118.99(5) 4_657 1_655 ?
F1 Ba1 O1 116.09(5) 1_545 1_655 ?
F1 Ba1 O1 100.07(5) 1_545 5_657 ?
F1 Ba1 O1 116.09(5) . 3_655 ?
F1 Ba1 O1 63.91(5) 4_767 1_655 ?
F1 Ba1 O1 79.93(5) 1_655 3_655 ?
F1 Ba1 O1 79.93(5) 4_767 5_657 ?
F1 Ba1 O1 100.07(5) 4_657 3_655 ?
F1 Ba1 O1 61.01(5) 1_655 1_655 ?
F1 Ba1 O1 100.07(5) . 4_657 ?
F1 Ba1 O1 100.07(5) 4_757 1_655 ?
F1 Ba1 O1 61.01(5) . 2_655 ?
F1 Ba1 O1 118.99(5) 1_655 4_657 ?
F1 Ba1 O1 116.09(5) 1_655 2_655 ?
F1 Ba1 O1 63.91(5) 4_757 3_655 ?
F1 Ba1 O1 116.09(5) 4_757 6_657 ?
F1 Ba1 O1 118.99(5) 4_757 2_655 ?
F1 Ba1 O1 63.91(5) . 6_657 ?
F1 Ba1 O1 63.91(5) 1_545 4_657 ?
F1 Ba1 O1 61.01(5) 4_767 6_657 ?
F1 Ba1 O1 63.91(5) 1_655 5_657 ?
F1 Ba1 O1 118.99(5) 1_545 6_657 ?
F1 Ba1 O1 79.93(5) . 1_655 ?
F1 Ba1 O1 79.93(5) 4_657 6_657 ?
F1 Ba1 O1 116.09(5) 4_767 4_657 ?
F1 Ba1 O1 61.01(5) 1_545 3_655 ?
F1 Ba1 O1 118.99(5) . 5_657 ?
F1 Ba1 O1 100.07(5) 4_767 2_655 ?
F1 Ba1 O1 116.09(5) 4_657 5_657 ?
F1 Ba1 O1 79.93(5) 1_545 2_655 ?
F1 Ba1 O1 118.99(5) 4_767 3_655 ?
F1 Ba1 O1 63.91(5) 4_657 2_655 ?
F1 Ba1 F1 119.246(15) 4_757 4_657 ?
F1 Ba1 F1 60.754(14) 4_757 1_655 ?
F1 Ba1 F1 180.0 4_757 . ?
F1 Ba1 F1 60.754(14) . 4_767 ?
F1 Ba1 F1 119.245(14) 4_767 4_657 ?
F1 Ba1 F1 60.755(14) 1_545 4_657 ?
F1 Ba1 F1 60.754(14) 4_757 1_545 ?
F1 Ba1 F1 180.0 4_657 1_655 ?
F1 Ba1 F1 119.246(15) . 1_655 ?
F1 Ba1 F1 119.245(14) 1_545 1_655 ?
F1 Ba1 F1 60.755(14) 4_767 1_655 ?
F1 Ba1 F1 119.246(15) . 1_545 ?
F1 Ba1 F1 119.246(15) 4_757 4_767 ?
F1 Ba1 F1 60.754(14) . 4_657 ?
F1 Ba1 F1 180.0 4_767 1_545 ?
Ba1 Zn1 Ba1 180.0 1_455 1_454 ?
O1 Zn1 Ba1 128.52(4) 4_556 1_455 ?
O1 Zn1 Ba1 128.52(4) 3 1_454 ?
O1 Zn1 Ba1 128.52(4) 5_556 1_455 ?
O1 Zn1 Ba1 128.52(4) 6_556 1_455 ?
O1 Zn1 Ba1 128.52(4) 2 1_454 ?
O1 Zn1 Ba1 51.48(4) . 1_455 ?
O1 Zn1 Ba1 51.48(4) 5_556 1_454 ?
O1 Zn1 Ba1 51.48(4) 3 1_455 ?
O1 Zn1 Ba1 128.52(4) . 1_454 ?
O1 Zn1 Ba1 51.48(4) 4_556 1_454 ?
O1 Zn1 Ba1 51.48(4) 6_556 1_454 ?
O1 Zn1 Ba1 51.48(4) 2 1_455 ?
O1 Zn1 O1 85.30(5) 4_556 5_556 ?
O1 Zn1 O1 85.30(6) . 3 ?
O1 Zn1 O1 94.70(6) 4_556 2 ?
O1 Zn1 O1 85.30(6) 6_556 5_556 ?
O1 Zn1 O1 85.30(6) . 2 ?
O1 Zn1 O1 85.30(6) 3 2 ?
O1 Zn1 O1 94.70(6) 6_556 2 ?
O1 Zn1 O1 85.30(6) 4_556 6_556 ?
O1 Zn1 O1 94.70(6) . 6_556 ?
O1 Zn1 O1 180.0 . 4_556 ?
O1 Zn1 O1 180.0 5_556 2 ?
O1 Zn1 O1 94.70(6) 4_556 3 ?
O1 Zn1 O1 94.70(6) . 5_556 ?
O1 Zn1 O1 180.0 6_556 3 ?
O1 Zn1 O1 94.70(6) 3 5_556 ?
Ba1 Zn2 Ba1 85.858(11) . 1_455 ?
Ba1 Zn2 Ba1 85.858(11) . 1_565 ?
Ba1 Zn2 Ba1 85.858(11) 1_565 1_455 ?
O1 Zn2 Ba1 57.62(4) 3_665 1_565 ?
O1 Zn2 Ba1 143.44(4) 3_665 1_455 ?
O1 Zn2 Ba1 92.44(4) 3_665 . ?
O1 Zn2 Ba1 57.62(4) . 1_455 ?
O1 Zn2 Ba1 143.44(4) 2_655 1_565 ?
O1 Zn2 Ba1 57.62(4) 2_655 . ?
O1 Zn2 Ba1 143.44(4) . . ?
O1 Zn2 Ba1 92.44(4) . 1_565 ?
O1 Zn2 Ba1 92.44(4) 2_655 1_455 ?
O1 Zn2 O1 117.26(2) 2_655 3_665 ?
O1 Zn2 O1 117.26(2) 2_655 . ?
O1 Zn2 O1 117.26(2) 3_665 . ?
O1 Zn2 F1 99.64(4) . . ?
O1 Zn2 F1 99.63(4) 3_665 . ?
O1 Zn2 F1 99.64(4) 2_655 . ?
F1 Zn2 Ba1 51.855(7) . . ?
F1 Zn2 Ba1 51.855(7) . 1_455 ?
F1 Zn2 Ba1 51.855(7) . 1_565 ?
O1 B1 O1 119.974(10) 2_665 . ?
O1 B1 O1 119.975(10) 3_565 2_665 ?
O1 B1 O1 119.975(10) 3_565 . ?
Zn1 O1 Ba1 95.47(5) . 1_455 ?
Zn2 O1 Ba1 89.79(5) . 1_455 ?
Zn2 O1 Zn1 107.47(6) . . ?
B1 O1 Ba1 112.85(17) . 1_455 ?
B1 O1 Zn1 125.89(15) . . ?
B1 O1 Zn2 117.24(9) . . ?
Ba1 F1 Ba1 119.245(14) . 1_455 ?
Ba1 F1 Ba1 119.245(14) 1_565 1_455 ?
Ba1 F1 Ba1 119.245(14) . 1_565 ?
Zn2 F1 Ba1 95.01(5) . 1_455 ?
Zn2 F1 Ba1 95.01(5) . 1_565 ?
Zn2 F1 Ba1 95.01(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 B1 O1 Ba1 115.2(3) 2_665 . . 1_455 ?
O1 B1 O1 Ba1 -68.0(3) 3_565 . . 1_455 ?
O1 B1 O1 Zn1 47.6(4) 3_565 . . . ?
O1 B1 O1 Zn1 -129.2(2) 2_665 . . . ?
O1 B1 O1 Zn2 -170.3(2) 3_565 . . . ?
O1 B1 O1 Zn2 12.9(4) 2_665 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
