# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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 2203573'
loop_
_audit_author_name
_audit_author_address
'yingshuang sun'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2022-09-30 deposited with the CCDC.	2022-10-17 downloaded from the CCDC.
;
_audit_creation_date             2022-09-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(Be2 F4 K4 O8 S2)'
_chemical_formula_sum            'Be F2 K2 O4 S'
_chemical_formula_weight         221.27
_chemical_absolute_configuration ?
_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 0.0030 0.0011 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3891 0.8535 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2924 0.4247 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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'

_cell_length_a                   4.5337(4)
_cell_length_b                   5.4828(6)
_cell_length_c                   12.0877(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     300.47(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    776
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      58.846
_cell_measurement_theta_min      6.3070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.362
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             216
_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  0.0229
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1008
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.729
_diffrn_reflns_theta_min         9.091
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.592
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.926
_reflns_number_gt                554
_reflns_number_total             595
_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         0.847
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.192
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0669
_refine_ls_restrained_S_all      1.119
_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)+(0.1114P)²+0.9528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1800
_refine_ls_wR_factor_ref         0.1847
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.55(11)
 0.45(11)
2. Shared sites
{Be0, S004}
3. Uiso/Uaniso restraints and constraints
Uanis(Be0) = Uanis(S004)
4. Others
 Fixed Sof: S004(0.5) Be0(0.5)
;
_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
K001 K 0.2735(4) 0.7981(3) 0.64533(15) 0.0287(6) Uani 1 1 d . . . . .
O002 O 0.7639(13) 0.0978(11) 0.6555(4) 0.0231(12) Uani 1 1 d . . . . .
O003 O 1.1653(11) 0.2743(13) 0.5405(4) 0.0281(15) Uani 1 1 d . . . . .
S004 S 0.8288(9) 0.2851(9) 0.5692(4) 0.0406(11) Uani 0.5 1 d . . P A 4
F005 F 0.7630(17) 0.5384(11) 0.6062(7) 0.0551(19) Uani 1 1 d . . . . .
Be0 Be 0.8288(9) 0.2851(9) 0.5692(4) 0.0406(11) Uani 0.5 1 d . . P A 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
K001 O002 2.652(6) 3_656 ?
K001 O002 2.838(6) 1_465 ?
K001 O002 2.767(6) 1_565 ?
K001 O003 3.177(7) 1_455 ?
K001 O003 2.943(7) 1_465 ?
K001 S004 3.470(5) 1_465 ?
K001 S004 3.483(5) 3_656 ?
K001 S004 3.465(5) 4_466 ?
K001 F005 3.284(9) 3_656 ?
K001 F005 3.170(9) 4_466 ?
K001 F005 2.759(7) 1_455 ?
K001 F005 2.679(7) . ?
O002 S004 1.493(7) . ?
O002 Be0 1.493(7) . ?
O003 S004 1.553(7) 4_556 ?
O003 S004 1.566(7) . ?
O003 Be0 1.566(7) . ?
S004 F005 1.489(8) . ?
F005 Be0 1.489(8) . ?

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
O002 K001 O002 104.90(13) 3_656 1_565 ?
O002 K001 O002 98.55(13) 3_656 1_465 ?
O002 K001 O002 108.0(2) 1_565 1_465 ?
O002 K001 O003 88.74(16) 3_656 1_455 ?
O002 K001 O003 50.89(14) 1_465 1_465 ?
O002 K001 O003 68.05(15) 1_565 1_465 ?
O002 K001 O003 114.51(17) 1_465 1_455 ?
O002 K001 O003 138.38(17) 3_656 1_465 ?
O002 K001 O003 132.73(16) 1_565 1_455 ?
O002 K001 S004 81.99(13) 1_465 3_656 ?
O002 K001 S004 91.24(14) 1_565 1_465 ?
O002 K001 S004 23.55(14) 3_656 3_656 ?
O002 K001 S004 65.38(13) 1_565 4_466 ?
O002 K001 S004 24.89(12) 1_465 1_465 ?
O002 K001 S004 73.10(12) 1_465 4_466 ?
O002 K001 S004 94.32(14) 1_565 3_656 ?
O002 K001 S004 121.49(15) 3_656 1_465 ?
O002 K001 S004 163.16(16) 3_656 4_466 ?
O002 K001 F005 89.6(2) 3_656 . ?
O002 K001 F005 76.22(17) 1_565 3_656 ?
O002 K001 F005 82.26(17) 1_465 4_466 ?
O002 K001 F005 83.49(17) 1_565 4_466 ?
O002 K001 F005 170.74(18) 3_656 4_466 ?
O002 K001 F005 83.6(2) 3_656 1_455 ?
O002 K001 F005 48.12(16) 3_656 3_656 ?
O002 K001 F005 71.78(17) 1_465 3_656 ?
O003 K001 O003 127.18(19) 1_465 1_455 ?
O003 K001 S004 26.48(13) 1_465 4_466 ?
O003 K001 S004 26.67(13) 1_465 1_465 ?
O003 K001 S004 120.00(14) 1_455 1_465 ?
O003 K001 S004 107.99(15) 1_455 4_466 ?
O003 K001 S004 115.00(15) 1_465 3_656 ?
O003 K001 S004 110.87(14) 1_455 3_656 ?
O003 K001 F005 48.21(16) 1_465 4_466 ?
O003 K001 F005 91.70(17) 1_465 3_656 ?
O003 K001 F005 136.02(16) 1_455 3_656 ?
F005 K001 O002 67.86(17) 1_455 1_465 ?
F005 K001 O002 171.8(2) . 1_465 ?
F005 K001 O002 70.00(18) . 1_565 ?
F005 K001 O002 171.2(2) 1_455 1_565 ?
F005 K001 O003 48.34(17) 1_455 1_455 ?
F005 K001 O003 82.58(16) 4_466 1_455 ?
F005 K001 O003 64.97(18) . 1_455 ?
F005 K001 O003 104.12(18) 1_455 1_465 ?
F005 K001 O003 122.2(2) . 1_465 ?
F005 K001 S004 25.20(13) 3_656 3_656 ?
F005 K001 S004 92.7(2) 1_455 3_656 ?
F005 K001 S004 61.26(14) 4_466 1_465 ?
F005 K001 S004 115.06(15) 3_656 4_466 ?
F005 K001 S004 99.1(2) . 4_466 ?
F005 K001 S004 105.8(2) 1_455 4_466 ?
F005 K001 S004 105.9(2) . 3_656 ?
F005 K001 S004 162.57(14) 4_466 3_656 ?
F005 K001 S004 84.54(14) 3_656 1_465 ?
F005 K001 S004 25.44(13) 4_466 4_466 ?
F005 K001 S004 147.5(2) . 1_465 ?
F005 K001 S004 82.19(16) 1_455 1_465 ?
F005 K001 F005 88.2(2) 1_455 4_466 ?
F005 K001 F005 108.77(17) 1_455 3_656 ?
F005 K001 F005 139.73(6) 4_466 3_656 ?
F005 K001 F005 113.0(2) . 1_455 ?
F005 K001 F005 89.6(2) . 4_466 ?
F005 K001 F005 114.62(17) . 3_656 ?
K001 O002 K001 109.32(18) 3_646 1_645 ?
K001 O002 K001 103.57(18) 3_646 1_545 ?
K001 O002 K001 108.0(2) 1_545 1_645 ?
K001 O003 K001 127.18(19) 1_645 1_655 ?
S004 O003 S004 131.5(4) 4_556 . ?
K001 S004 K001 77.23(10) 1_645 1_545 ?
K001 S004 K001 126.83(14) 4_566 1_545 ?
K001 S004 K001 102.06(12) 1_645 1_655 ?
K001 S004 K001 138.41(14) 4_566 1_645 ?
K001 S004 K001 73.45(10) 4_566 1_655 ?
K001 S004 K001 150.04(14) 1_655 1_545 ?
K001 S004 K001 78.71(10) 3_646 1_655 ?
K001 S004 K001 80.23(10) 1_645 3_646 ?
K001 S004 K001 71.62(9) 3_646 1_545 ?
K001 S004 K001 135.92(15) 4_566 3_646 ?
O002 S004 K001 164.2(3) . 4_566 ?
O002 S004 K001 45.2(3) . 3_646 ?
O002 S004 K001 38.1(3) . 1_545 ?
O002 S004 K001 118.1(3) . 1_655 ?
O002 S004 K001 53.1(3) . 1_645 ?
O002 S004 O003 108.7(4) . . ?
O002 S004 O003 111.0(4) . 4_456 ?
O003 S004 K001 141.8(3) 4_456 3_646 ?
O003 S004 K001 75.1(3) 4_456 1_545 ?
O003 S004 K001 130.8(3) 4_456 1_655 ?
O003 S004 K001 110.0(3) 4_456 1_645 ?
O003 S004 K001 132.5(3) . 1_545 ?
O003 S004 K001 110.5(3) . 3_646 ?
O003 S004 K001 86.0(3) . 4_566 ?
O003 S004 K001 57.7(3) 4_456 4_566 ?
O003 S004 K001 62.5(3) . 1_655 ?
O003 S004 K001 57.5(3) . 1_645 ?
O003 S004 O003 105.6(3) 4_456 . ?
F005 S004 K001 116.9(4) . 1_545 ?
F005 S004 K001 69.9(4) . 3_646 ?
F005 S004 K001 66.1(4) . 4_566 ?
F005 S004 K001 45.8(3) . 1_655 ?
F005 S004 K001 139.0(4) . 1_645 ?
F005 S004 O002 113.1(5) . . ?
F005 S004 O003 107.3(5) . . ?
F005 S004 O003 110.9(5) . 4_456 ?
K001 F005 K001 90.3(2) 1_655 4_566 ?
K001 F005 K001 172.5(2) 4_566 3_646 ?
K001 F005 K001 90.6(2) . 3_646 ?
K001 F005 K001 113.0(2) . 1_655 ?
K001 F005 K001 91.8(2) . 4_566 ?
K001 F005 K001 95.3(2) 1_655 3_646 ?
S004 F005 K001 135.6(4) . . ?
Be0 F005 K001 135.6(4) . . ?
K001 Be0 K001 77.23(10) 1_645 1_545 ?
K001 Be0 K001 102.06(12) 1_645 1_655 ?
K001 Be0 K001 126.83(14) 4_566 1_545 ?
K001 Be0 K001 71.62(9) 3_646 1_545 ?
K001 Be0 K001 73.45(10) 4_566 1_655 ?
K001 Be0 K001 138.41(14) 4_566 1_645 ?
K001 Be0 K001 78.71(10) 3_646 1_655 ?
K001 Be0 K001 150.04(14) 1_655 1_545 ?
K001 Be0 K001 80.23(10) 1_645 3_646 ?
K001 Be0 K001 135.92(15) 4_566 3_646 ?
O002 Be0 K001 45.2(3) . 3_646 ?
O002 Be0 K001 53.1(3) . 1_645 ?
O002 Be0 K001 164.2(3) . 4_566 ?
O002 Be0 K001 38.1(3) . 1_545 ?
O002 Be0 K001 118.1(3) . 1_655 ?
O002 Be0 O003 111.0(4) . 4_456 ?
O002 Be0 O003 108.7(4) . . ?
O003 Be0 K001 57.7(3) 4_456 4_566 ?
O003 Be0 K001 75.1(3) 4_456 1_545 ?
O003 Be0 K001 57.5(3) . 1_645 ?
O003 Be0 K001 132.5(3) . 1_545 ?
O003 Be0 K001 62.5(3) . 1_655 ?
O003 Be0 K001 130.8(3) 4_456 1_655 ?
O003 Be0 K001 110.0(3) 4_456 1_645 ?
O003 Be0 K001 141.8(3) 4_456 3_646 ?
O003 Be0 K001 110.5(3) . 3_646 ?
O003 Be0 K001 86.0(3) . 4_566 ?
O003 Be0 O003 105.6(3) 4_456 . ?
F005 Be0 K001 69.9(4) . 3_646 ?
F005 Be0 K001 66.1(4) . 4_566 ?
F005 Be0 K001 116.9(4) . 1_545 ?
F005 Be0 K001 139.0(4) . 1_645 ?
F005 Be0 K001 45.8(3) . 1_655 ?
F005 Be0 O002 113.1(5) . . ?
F005 Be0 O003 110.9(5) . 4_456 ?
F005 Be0 O003 107.3(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.55(11)
2 0.45(11)

