# 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_exp_6836_pl
_database_code_depnum_ccdc_archive 'CCDC 2048558'
loop_
_audit_author_name
_audit_author_address
'Guo Ruixin'
;Technical Institute of Physics and Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-12-06 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;
_audit_creation_date             2020-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'B2 Ba1 Be2 F2 O6 Zn1'
_chemical_formula_sum            'B2 Ba Be2 F2 O6 Zn'
_chemical_formula_weight         376.35
_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'
Be Be 0.0005 0.0002 '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                   4.5998(5)
_cell_length_b                   4.5998(5)
_cell_length_c                   7.7037(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     141.16(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    706
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.9710
_cell_measurement_theta_min      5.0720
_shelx_estimated_absorpt_T_max   0.9
_shelx_estimated_absorpt_T_min   0.56
_exptl_absorpt_coefficient_mu    11.214
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            clorless
_exptl_crystal_density_diffrn    4.427
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             170
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1207
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.294
_diffrn_reflns_theta_min         5.118
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                186
_reflns_number_total             193
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         193
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0203
_refine_ls_restrained_S_all      1.063
_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)+(0.0267P)²+0.3386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0490
_refine_ls_wR_factor_ref         0.0500
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.001 and
sigma for terminal atoms of 0.002
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.005 and
sigma for terminal atoms of 0.01
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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
Zn Zn 0.0000 -1.0000 0.0000 0.0055(3) Uani 1 6 d S T P . .
O1 O -0.3488(7) -0.9730(7) -0.1728(4) 0.0059(6) Uani 1 1 d . . . . .
B1 B 0.3333 -0.3333 0.1728(10) 0.0035(10) Uani 1 3 d S T P . .
F1 F -0.6667 -1.3333 -0.4353(5) 0.0082(7) Uani 1 3 d S T P . .
Ba Ba 0.0000 -1.0000 0.5000 0.0083(2) Uani 1 6 d S T P . .
Be1 Be -0.6667 -1.3333 -0.2256(11) 0.0017(10) 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
Zn O1 2.136(3) . ?
Zn O1 2.136(3) 3_645 ?
Zn O1 2.136(3) 6_445 ?
Zn O1 2.136(3) 5_655 ?
Zn O1 2.136(3) 2_435 ?
Zn O1 2.136(3) 4_535 ?
Zn Ba 3.8518(5) 1_554 ?
Zn Ba 3.8518(5) . ?
O1 B1 1.375(3) 4_545 ?
O1 Ba 3.024(3) 1_554 ?
O1 Be1 1.621(3) . ?
B1 O1 1.375(3) 6 ?
B1 O1 1.375(3) 5_655 ?
B1 O1 1.375(3) 4_545 ?
F1 Ba 2.7020(8) 1_454 ?
F1 Ba 2.7020(8) 1_444 ?
F1 Ba 2.7020(8) 1_554 ?
F1 Be1 1.615(9) . ?
Ba O1 3.024(3) 4_535 ?
Ba O1 3.024(3) 6_445 ?
Ba O1 3.024(3) 2_436 ?
Ba O1 3.024(3) 5_655 ?
Ba O1 3.024(3) 1_556 ?
Ba O1 3.024(3) 3_646 ?
Ba F1 2.7020(8) 4_435 ?
Ba F1 2.7020(8) 1_556 ?
Ba F1 2.7020(8) 1_666 ?
Ba F1 2.7020(8) 1_656 ?
Ba F1 2.7020(8) 4_425 ?
Ba F1 2.7020(8) 4_535 ?
Be1 O1 1.621(3) 2_335 ?
Be1 O1 1.621(3) 3_535 ?
Be1 Ba 3.394(5) 1_554 ?
Be1 Ba 3.394(5) 1_444 ?
Be1 Ba 3.394(5) 1_454 ?

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 Zn O1 94.75(11) . 5_655 ?
O1 Zn O1 94.75(11) 2_435 6_445 ?
O1 Zn O1 94.75(11) 4_535 3_645 ?
O1 Zn O1 85.25(11) . 2_435 ?
O1 Zn O1 85.25(11) . 3_645 ?
O1 Zn O1 180.00(11) 5_655 2_435 ?
O1 Zn O1 85.25(11) 5_655 6_445 ?
O1 Zn O1 180.0 . 4_535 ?
O1 Zn O1 85.25(11) 4_535 6_445 ?
O1 Zn O1 85.25(11) 5_655 4_535 ?
O1 Zn O1 94.75(11) 5_655 3_645 ?
O1 Zn O1 94.75(11) 2_435 4_535 ?
O1 Zn O1 180.0 6_445 3_645 ?
O1 Zn O1 94.75(11) . 6_445 ?
O1 Zn O1 85.25(11) 2_435 3_645 ?
O1 Zn Ba 51.44(7) . 1_554 ?
O1 Zn Ba 51.44(7) 4_535 . ?
O1 Zn Ba 51.44(7) 5_655 . ?
O1 Zn Ba 51.44(7) 2_435 1_554 ?
O1 Zn Ba 128.56(7) 3_645 . ?
O1 Zn Ba 128.56(7) 4_535 1_554 ?
O1 Zn Ba 128.56(7) 2_435 . ?
O1 Zn Ba 128.56(7) 6_445 1_554 ?
O1 Zn Ba 51.44(7) 6_445 . ?
O1 Zn Ba 51.44(7) 3_645 1_554 ?
O1 Zn Ba 128.56(7) . . ?
O1 Zn Ba 128.56(7) 5_655 1_554 ?
Ba Zn Ba 180.0 1_554 . ?
Zn O1 Ba 95.03(9) . 1_554 ?
B1 O1 Zn 113.8(3) 4_545 . ?
B1 O1 Ba 106.6(3) 4_545 1_554 ?
B1 O1 Be1 127.3(2) 4_545 . ?
Be1 O1 Zn 114.6(2) . . ?
Be1 O1 Ba 88.5(3) . 1_554 ?
O1 B1 O1 120.000(1) 4_545 5_655 ?
O1 B1 O1 120.000(1) 4_545 6 ?
O1 B1 O1 120.000(1) 5_655 6 ?
Ba F1 Ba 116.68(5) 1_454 1_554 ?
Ba F1 Ba 116.68(5) 1_454 1_444 ?
Ba F1 Ba 116.68(5) 1_444 1_554 ?
Be1 F1 Ba 100.62(9) . 1_444 ?
Be1 F1 Ba 100.62(9) . 1_454 ?
Be1 F1 Ba 100.62(9) . 1_554 ?
O1 Ba O1 122.84(8) 4_535 2_436 ?
O1 Ba O1 122.84(8) 3_646 4_535 ?
O1 Ba O1 57.16(8) 3_646 2_436 ?
O1 Ba O1 180.00(11) 1_556 4_535 ?
O1 Ba O1 57.16(8) 4_535 5_655 ?
O1 Ba O1 122.84(8) 6_445 2_436 ?
O1 Ba O1 122.84(8) 3_646 5_655 ?
O1 Ba O1 57.16(8) 1_556 2_436 ?
O1 Ba O1 57.16(8) 6_445 4_535 ?
O1 Ba O1 57.16(8) 6_445 5_655 ?
O1 Ba O1 180.00(6) 6_445 3_646 ?
O1 Ba O1 122.84(8) 1_556 5_655 ?
O1 Ba O1 122.84(8) 6_445 1_556 ?
O1 Ba O1 180.00(11) 2_436 5_655 ?
O1 Ba O1 57.16(8) 3_646 1_556 ?
F1 Ba O1 100.87(9) 4_425 1_556 ?
F1 Ba O1 79.13(9) 4_435 6_445 ?
F1 Ba O1 52.74(9) 4_435 5_655 ?
F1 Ba O1 79.13(9) 1_666 1_556 ?
F1 Ba O1 100.87(9) 4_435 3_646 ?
F1 Ba O1 127.26(9) 4_535 1_556 ?
F1 Ba O1 79.13(9) 4_535 5_655 ?
F1 Ba O1 52.74(9) 1_556 1_556 ?
F1 Ba O1 100.87(9) 4_535 2_436 ?
F1 Ba O1 100.87(9) 1_656 6_445 ?
F1 Ba O1 127.26(9) 4_425 3_646 ?
F1 Ba O1 52.74(9) 4_425 6_445 ?
F1 Ba O1 109.45(10) 4_425 5_655 ?
F1 Ba O1 109.45(10) 4_435 4_535 ?
F1 Ba O1 70.55(10) 4_535 3_646 ?
F1 Ba O1 70.55(10) 1_656 4_535 ?
F1 Ba O1 109.45(10) 1_656 1_556 ?
F1 Ba O1 100.87(9) 1_666 4_535 ?
F1 Ba O1 79.13(9) 1_556 2_436 ?
F1 Ba O1 52.74(9) 4_535 4_535 ?
F1 Ba O1 79.13(9) 1_656 3_646 ?
F1 Ba O1 127.26(10) 1_556 4_535 ?
F1 Ba O1 52.74(9) 1_666 3_646 ?
F1 Ba O1 127.26(9) 1_666 6_445 ?
F1 Ba O1 127.26(9) 1_656 5_655 ?
F1 Ba O1 109.45(10) 4_535 6_445 ?
F1 Ba O1 70.55(10) 1_666 5_655 ?
F1 Ba O1 70.55(10) 1_556 6_445 ?
F1 Ba O1 100.87(9) 1_556 5_655 ?
F1 Ba O1 127.26(9) 4_435 2_436 ?
F1 Ba O1 109.45(10) 1_556 3_646 ?
F1 Ba O1 52.74(9) 1_656 2_436 ?
F1 Ba O1 70.55(10) 4_435 1_556 ?
F1 Ba O1 70.55(10) 4_425 2_436 ?
F1 Ba O1 109.45(10) 1_666 2_436 ?
F1 Ba O1 79.13(9) 4_425 4_535 ?
F1 Ba F1 180.00(17) 4_425 1_666 ?
F1 Ba F1 180.0 4_535 1_556 ?
F1 Ba F1 63.32(5) 4_435 1_666 ?
F1 Ba F1 116.68(5) 4_435 4_535 ?
F1 Ba F1 116.68(5) 4_435 4_425 ?
F1 Ba F1 63.32(5) 1_656 4_535 ?
F1 Ba F1 63.32(5) 4_425 1_556 ?
F1 Ba F1 116.68(5) 4_425 4_535 ?
F1 Ba F1 180.0 4_435 1_656 ?
F1 Ba F1 63.32(5) 1_666 4_535 ?
F1 Ba F1 63.32(5) 1_656 4_425 ?
F1 Ba F1 63.32(5) 4_435 1_556 ?
F1 Ba F1 116.68(5) 1_656 1_666 ?
F1 Ba F1 116.68(5) 1_656 1_556 ?
F1 Ba F1 116.68(5) 1_666 1_556 ?
O1 Be1 O1 113.9(2) 2_335 3_535 ?
O1 Be1 O1 113.9(2) . 3_535 ?
O1 Be1 O1 113.9(2) 2_335 . ?
O1 Be1 Ba 62.94(19) 2_335 1_454 ?
O1 Be1 Ba 62.94(19) 3_535 1_444 ?
O1 Be1 Ba 62.95(19) . 1_554 ?
O1 Be1 Ba 94.28(18) . 1_454 ?
O1 Be1 Ba 148.1(3) 2_335 1_554 ?
O1 Be1 Ba 148.1(3) 3_535 1_454 ?
O1 Be1 Ba 94.28(18) 3_535 1_554 ?
O1 Be1 Ba 148.1(3) . 1_444 ?
O1 Be1 Ba 94.28(18) 2_335 1_444 ?
F1 Be1 O1 104.5(3) . 3_535 ?
F1 Be1 O1 104.5(3) . . ?
F1 Be1 O1 104.5(3) . 2_335 ?
F1 Be1 Ba 51.49(11) . 1_554 ?
F1 Be1 Ba 51.49(11) . 1_444 ?
F1 Be1 Ba 51.49(11) . 1_454 ?
Ba Be1 Ba 85.32(16) 1_444 1_554 ?
Ba Be1 Ba 85.32(16) 1_454 1_444 ?
Ba Be1 Ba 85.32(16) 1_454 1_554 ?

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
Zn O1 Be1 O1 -12.6(6) . . . 3_535 ?
Zn O1 Be1 O1 120.4(3) . . . 2_335 ?
Zn O1 Be1 F1 -126.12(16) . . . . ?
Zn O1 Be1 Ba -94.86(18) . . . 1_554 ?
Zn O1 Be1 Ba -177.38(12) . . . 1_454 ?
Zn O1 Be1 Ba -89.4(6) . . . 1_444 ?
B1 O1 Be1 O1 -34.9(9) 4_545 . . 2_335 ?
B1 O1 Be1 O1 -167.9(4) 4_545 . . 3_535 ?
B1 O1 Be1 F1 78.6(5) 4_545 . . . ?
B1 O1 Be1 Ba 109.9(5) 4_545 . . 1_554 ?
B1 O1 Be1 Ba 115.3(5) 4_545 . . 1_444 ?
B1 O1 Be1 Ba 27.3(6) 4_545 . . 1_454 ?
Ba O1 Be1 O1 82.2(4) 1_554 . . 3_535 ?
Ba O1 Be1 O1 -144.8(4) 1_554 . . 2_335 ?
Ba O1 Be1 F1 -31.26(7) 1_554 . . . ?
Ba O1 Be1 Ba 5.5(5) 1_554 . . 1_444 ?
Ba O1 Be1 Ba -82.52(14) 1_554 . . 1_454 ?
Ba F1 Be1 O1 156.20(10) 1_554 . . 2_335 ?
Ba F1 Be1 O1 156.20(10) 1_454 . . 3_535 ?
Ba F1 Be1 O1 156.20(10) 1_444 . . . ?
Ba F1 Be1 O1 36.20(10) 1_454 . . 2_335 ?
Ba F1 Be1 O1 -83.80(10) 1_444 . . 2_335 ?
Ba F1 Be1 O1 36.20(10) 1_444 . . 3_535 ?
Ba F1 Be1 O1 -83.80(10) 1_454 . . . ?
Ba F1 Be1 O1 -83.80(10) 1_554 . . 3_535 ?
Ba F1 Be1 O1 36.20(10) 1_554 . . . ?
Ba F1 Be1 Ba -120.000(1) 1_454 . . 1_554 ?
Ba F1 Be1 Ba -120.000(1) 1_554 . . 1_444 ?
Ba F1 Be1 Ba 120.000(1) 1_554 . . 1_454 ?
Ba F1 Be1 Ba 120.000(1) 1_454 . . 1_444 ?
Ba F1 Be1 Ba 120.000(1) 1_444 . . 1_554 ?
Ba F1 Be1 Ba -120.000(1) 1_444 . . 1_454 ?

_olex2_submission_special_instructions 'No special instructions were received'
