# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 2161705'
_audit_update_record             
;
2022-03-24 deposited with the CCDC.	2022-10-28 downloaded from the CCDC.
;
_audit_creation_date             2021-10-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Be F6 K Sb'
_chemical_formula_sum            'Be F6 K Sb'
_chemical_formula_weight         283.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.3057(10)
_cell_length_b                   4.42080(10)
_cell_length_c                   14.0297(5)
_cell_angle_alpha                90
_cell_angle_beta                 115.147(4)
_cell_angle_gamma                90
_cell_volume                     1083.90(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3930
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.3840
_cell_measurement_theta_min      2.3090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.892
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.784
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4937
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.784
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.872
_diffrn_reflns_theta_min         2.331
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.784
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1268
_reflns_number_total             1343
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0188
_refine_ls_restrained_S_all      1.188
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+0.3051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0472
_refine_special_details          ?
_olex2_refinement_description    
;
;
_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
Sb1 Sb 0.63577(2) 0.38502(3) 0.43311(2) 0.01584(8) Uani 1 1 d . . . . .
K1 K 0.56279(4) -0.18109(15) 0.15299(5) 0.02744(14) Uani 1 1 d . . . . .
F1 F 0.53872(9) 0.3033(4) 0.44162(13) 0.0246(3) Uani 1 1 d . . . . .
F2 F 0.58593(11) 0.3142(4) 0.28293(13) 0.0317(4) Uani 1 1 d . . . . .
F3 F 0.59471(10) 0.7881(4) 0.39518(15) 0.0344(4) Uani 1 1 d . . . . .
F6 F 0.84627(10) 0.8833(3) 0.39239(14) 0.0326(4) Uani 1 1 d . . . . .
F4 F 0.72684(16) 0.6374(5) 0.3860(2) 0.0630(7) Uani 1 1 d . . . . .
Be1 Be 0.76924(19) 0.7423(8) 0.3233(3) 0.0220(7) Uani 1 1 d . . . . .
F5 F 0.78329(9) 0.4708(4) 0.26231(15) 0.0335(4) 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
Sb1 K1 3.9872(7) 2_665 ?
Sb1 K1 4.0501(7) 1_565 ?
Sb1 K1 4.0010(6) 6_556 ?
Sb1 F1 1.9609(14) . ?
Sb1 F2 1.9340(16) . ?
Sb1 F3 1.9310(16) . ?
Sb1 F6 2.5379(18) 7_666 ?
Sb1 F4 2.400(2) . ?
K1 F1 2.8244(17) 2_655 ?
K1 F1 2.8514(17) 6 ?
K1 F1 2.9305(17) 2_645 ?
K1 F2 2.7943(18) 1_545 ?
K1 F2 2.7614(18) . ?
K1 F3 3.188(2) 1_545 ?
K1 F3 2.8239(19) 2_645 ?
K1 F6 3.2655(18) 4_645 ?
K1 F6 2.8540(18) 4_635 ?
K1 Be1 3.635(3) 4_645 ?
K1 Be1 3.690(3) 1_545 ?
K1 F5 2.7735(18) 4_645 ?
F6 Be1 1.521(4) . ?
F4 Be1 1.507(4) . ?
Be1 F5 1.564(4) . ?
Be1 F5 1.568(4) 4_655 ?

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
K1 Sb1 K1 139.783(17) 6_556 1_565 ?
K1 Sb1 K1 65.477(16) 2_665 1_565 ?
K1 Sb1 K1 74.561(15) 2_665 6_556 ?
F1 Sb1 K1 41.66(5) . 6_556 ?
F1 Sb1 K1 44.49(5) . 2_665 ?
F1 Sb1 K1 101.48(5) . 1_565 ?
F1 Sb1 F6 76.00(6) . 7_666 ?
F1 Sb1 F4 158.92(8) . . ?
F2 Sb1 K1 128.93(6) . 6_556 ?
F2 Sb1 K1 38.06(5) . 1_565 ?
F2 Sb1 K1 77.21(5) . 2_665 ?
F2 Sb1 F1 89.46(7) . . ?
F2 Sb1 F6 156.49(7) . 7_666 ?
F2 Sb1 F4 81.89(9) . . ?
F3 Sb1 K1 40.82(5) . 2_665 ?
F3 Sb1 K1 100.52(5) . 6_556 ?
F3 Sb1 K1 50.41(6) . 1_565 ?
F3 Sb1 F1 84.02(7) . . ?
F3 Sb1 F2 83.86(8) . . ?
F3 Sb1 F6 76.43(7) . 7_666 ?
F3 Sb1 F4 76.00(8) . . ?
F6 Sb1 K1 79.50(4) 7_666 2_665 ?
F6 Sb1 K1 45.23(4) 7_666 6_556 ?
F6 Sb1 K1 126.41(4) 7_666 1_565 ?
F4 Sb1 K1 148.89(7) . 6_556 ?
F4 Sb1 K1 60.41(7) . 1_565 ?
F4 Sb1 K1 114.55(7) . 2_665 ?
F4 Sb1 F6 105.20(8) . 7_666 ?
F1 K1 F1 100.36(5) 2_655 2_645 ?
F1 K1 F1 66.39(5) 6 2_645 ?
F1 K1 F1 83.16(5) 2_655 6 ?
F1 K1 F3 108.33(5) 2_655 1_545 ?
F1 K1 F3 166.55(5) 6 1_545 ?
F1 K1 F3 103.81(5) 2_645 1_545 ?
F1 K1 F6 140.94(5) 2_655 4_635 ?
F1 K1 F6 78.79(5) 6 4_645 ?
F1 K1 F6 144.84(5) 2_645 4_645 ?
F1 K1 F6 69.65(4) 2_655 4_645 ?
F1 K1 F6 58.94(5) 6 4_635 ?
F1 K1 Be1 108.06(6) 6 1_545 ?
F1 K1 Be1 135.79(7) 2_655 1_545 ?
F1 K1 Be1 147.23(6) 2_645 4_645 ?
F1 K1 Be1 93.81(6) 2_655 4_645 ?
F1 K1 Be1 86.41(6) 6 4_645 ?
F1 K1 Be1 123.53(6) 2_645 1_545 ?
F2 K1 F1 115.94(5) 1_545 6 ?
F2 K1 F1 64.23(5) 1_545 2_645 ?
F2 K1 F1 143.63(5) . 2_645 ?
F2 K1 F1 66.07(5) . 2_655 ?
F2 K1 F1 138.24(5) . 6 ?
F2 K1 F1 142.99(5) 1_545 2_655 ?
F2 K1 F2 105.44(6) . 1_545 ?
F2 K1 F3 92.97(5) . 2_645 ?
F2 K1 F3 50.63(4) 1_545 1_545 ?
F2 K1 F3 55.01(5) . 1_545 ?
F2 K1 F3 88.57(6) 1_545 2_645 ?
F2 K1 F6 137.73(6) . 4_635 ?
F2 K1 F6 70.36(5) 1_545 4_635 ?
F2 K1 F6 141.92(5) 1_545 4_645 ?
F2 K1 F6 64.74(5) . 4_645 ?
F2 K1 Be1 69.12(7) . 4_645 ?
F2 K1 Be1 71.03(6) 1_545 1_545 ?
F2 K1 Be1 79.51(7) . 1_545 ?
F2 K1 Be1 117.55(7) 1_545 4_645 ?
F2 K1 F5 71.45(6) . 4_645 ?
F3 K1 F1 53.79(4) 2_645 2_645 ?
F3 K1 F1 93.38(5) 2_645 6 ?
F3 K1 F1 57.49(5) 2_645 2_655 ?
F3 K1 F3 87.35(5) 2_645 1_545 ?
F3 K1 F6 111.35(5) 1_545 4_645 ?
F3 K1 F6 128.02(5) 2_645 4_635 ?
F3 K1 F6 127.13(5) 2_645 4_645 ?
F3 K1 Be1 155.15(7) 2_645 1_545 ?
F3 K1 Be1 68.86(6) 1_545 1_545 ?
F3 K1 Be1 151.01(7) 2_645 4_645 ?
F3 K1 Be1 99.43(7) 1_545 4_645 ?
F6 K1 F1 74.37(5) 4_635 2_645 ?
F6 K1 F3 110.51(5) 4_635 1_545 ?
F6 K1 F6 92.26(5) 4_635 4_645 ?
F6 K1 Be1 76.02(6) 4_635 4_645 ?
F6 K1 Be1 59.01(7) 4_635 1_545 ?
F6 K1 Be1 24.73(6) 4_645 4_645 ?
F6 K1 Be1 70.99(6) 4_645 1_545 ?
Be1 K1 Be1 46.53(6) 4_645 1_545 ?
F5 K1 F1 140.44(5) 4_645 2_645 ?
F5 K1 F1 114.90(5) 4_645 2_655 ?
F5 K1 F1 99.37(5) 4_645 6 ?
F5 K1 F2 93.94(5) 4_645 1_545 ?
F5 K1 F3 82.36(5) 4_645 1_545 ?
F5 K1 F3 164.34(6) 4_645 2_645 ?
F5 K1 F6 67.06(5) 4_645 4_635 ?
F5 K1 F6 48.06(5) 4_645 4_645 ?
F5 K1 Be1 22.93(6) 4_645 1_545 ?
F5 K1 Be1 23.71(6) 4_645 4_645 ?
Sb1 F1 K1 111.13(7) . 6_556 ?
Sb1 F1 K1 126.96(7) . 2_655 ?
Sb1 F1 K1 107.55(6) . 2_665 ?
K1 F1 K1 100.36(5) 2_655 2_665 ?
K1 F1 K1 96.84(5) 2_655 6_556 ?
K1 F1 K1 113.61(5) 6_556 2_665 ?
Sb1 F2 K1 116.69(7) . 1_565 ?
Sb1 F2 K1 135.52(8) . . ?
K1 F2 K1 105.44(6) . 1_565 ?
Sb1 F3 K1 112.62(7) . 2_665 ?
Sb1 F3 K1 101.77(7) . 1_565 ?
K1 F3 K1 92.41(5) 2_665 1_565 ?
Sb1 F6 K1 129.20(7) 7_666 4_655 ?
Sb1 F6 K1 95.63(5) 7_666 4_665 ?
K1 F6 K1 92.26(5) 4_665 4_655 ?
Be1 F6 Sb1 118.39(16) . 7_666 ?
Be1 F6 K1 131.45(16) . 4_665 ?
Be1 F6 K1 91.36(15) . 4_655 ?
Be1 F4 Sb1 161.3(2) . . ?
K1 Be1 K1 141.49(10) 4_655 1_565 ?
F6 Be1 K1 63.91(13) . 4_655 ?
F6 Be1 K1 150.38(19) . 1_565 ?
F6 Be1 F5 111.3(2) . 4_655 ?
F6 Be1 F5 108.3(2) . . ?
F4 Be1 K1 72.61(17) . 1_565 ?
F4 Be1 K1 118.23(19) . 4_655 ?
F4 Be1 F6 112.4(3) . . ?
F4 Be1 F5 110.3(2) . . ?
F4 Be1 F5 108.1(2) . 4_655 ?
F5 Be1 K1 45.51(11) . 4_655 ?
F5 Be1 K1 43.57(11) 4_655 1_565 ?
F5 Be1 K1 131.54(17) 4_655 4_655 ?
F5 Be1 K1 96.12(15) . 1_565 ?
F5 Be1 F5 106.3(2) . 4_655 ?
Be1 F5 K1 110.78(15) . 4_655 ?
Be1 F5 K1 113.50(14) 4_645 4_655 ?
Be1 F5 Be1 135.09(13) . 4_645 ?

_olex2_submission_special_instructions 'No special instructions were received'
