# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2179623'
loop_
_audit_author_name
_audit_author_address
'chenhui Hu'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-09-03 deposited with the CCDC.	2024-01-31 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_1_a                 
;
PROBLEM: Check Calcd Resid. Dens.  0.95Ang From Sb1             2.58 eA-3
RESPONSE: it may be resulted from the strong absorptions of heavy elements Sb.
;
# Added during the CSD deposition process: Sunday 03 September 2023 03:01 PM
# end Validation Reply Form

_audit_creation_date             2023-09-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B2 F O4 Sb'
_chemical_formula_sum            'B2 F O4 Sb'
_chemical_formula_weight         226.37
_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'
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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.3436(7)
_cell_length_b                   6.3169(10)
_cell_length_c                   7.0009(12)
_cell_angle_alpha                92.888(8)
_cell_angle_beta                 95.126(7)
_cell_angle_gamma                104.803(7)
_cell_volume                     184.44(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2114
_cell_measurement_temperature    302.0
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.93
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.390
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1095 before and 0.0803 after correction.
The Ratio of minimum to maximum transmission is 0.7143.
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    4.076
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             204
_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  0.0919
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5133
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.001
_diffrn_reflns_theta_max         25.001
_diffrn_reflns_theta_min         2.930
_diffrn_ambient_temperature      302.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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                565
_reflns_number_total             629
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XM  (Sheldrick, 2008)'
_refine_diff_density_max         2.790
_refine_diff_density_min         -1.827
_refine_diff_density_rms         0.437
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         629
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0630
_refine_ls_restrained_S_all      1.161
_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)+(0.0750P)²+11.2773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1667
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(B1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
;
_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
Sb1 Sb 0.3818(3) 0.5996(2) 0.29303(19) 0.0179(5) Uani 1 1 d . . . . .
B1 B 1.024(4) -0.050(3) 0.288(3) 0.010(4) Uani 1 1 d . U . . .
O4 O 0.350(3) 0.967(2) 0.2961(18) 0.016(3) Uani 1 1 d . . . . .
F1 F 0.537(3) 0.249(2) 0.0955(16) 0.024(3) Uani 1 1 d . . . . .
O3 O 0.826(3) 0.743(2) 0.2816(19) 0.023(3) Uani 1 1 d . U . . .
B2 B 0.610(5) 0.172(4) 0.278(3) 0.017(4) Uani 1 1 d . . . . .
O2 O 0.581(3) 0.346(2) 0.4222(19) 0.016(3) Uani 1 1 d . . . . .
O1 O 0.911(3) 0.130(2) 0.293(2) 0.025(3) 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 O4 2.362(13) . ?
Sb1 O3 1.920(14) . ?
Sb1 O2 1.991(13) 2_666 ?
Sb1 O2 2.204(12) . ?
B1 O4 1.39(2) 1_645 ?
B1 O3 1.37(2) 1_545 ?
B1 O1 1.35(2) . ?
O4 B2 1.50(2) 1_565 ?
F1 B2 1.43(2) . ?
B2 O2 1.49(2) . ?
B2 O1 1.39(3) . ?

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
O3 Sb1 O4 80.9(5) . . ?
O3 Sb1 O2 92.7(5) . 2_666 ?
O3 Sb1 O2 82.6(5) . . ?
O2 Sb1 O4 83.5(5) 2_666 . ?
O2 Sb1 O4 149.7(5) . . ?
O2 Sb1 O2 72.0(5) 2_666 . ?
O3 B1 O4 116.9(16) 1_545 1_645 ?
O1 B1 O4 121.1(17) . 1_645 ?
O1 B1 O3 122.0(16) . 1_545 ?
B1 O4 Sb1 103.8(11) 1_465 . ?
B1 O4 B2 126.7(15) 1_465 1_565 ?
B2 O4 Sb1 128.8(11) 1_565 . ?
B1 O3 Sb1 139.5(13) 1_565 . ?
F1 B2 O4 106.4(15) . 1_545 ?
F1 B2 O2 104.9(16) . . ?
O2 B2 O4 108.6(14) . 1_545 ?
O1 B2 O4 111.3(17) . 1_545 ?
O1 B2 F1 111.3(15) . . ?
O1 B2 O2 113.8(16) . . ?
Sb1 O2 Sb1 108.0(5) 2_666 . ?
B2 O2 Sb1 113.1(11) . . ?
B2 O2 Sb1 138.3(12) . 2_666 ?
B1 O1 B2 136.2(16) . . ?

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
O4 B1 O1 B2 176.2(18) 1_645 . . . ?
O4 B2 O2 Sb1 64(2) 1_545 . . 2_666 ?
O4 B2 O2 Sb1 -105.3(14) 1_545 . . . ?
O4 B2 O1 B1 13(3) 1_545 . . . ?
F1 B2 O2 Sb1 8.1(17) . . . . ?
F1 B2 O2 Sb1 177.8(10) . . . 2_666 ?
F1 B2 O1 B1 -106(2) . . . . ?
O3 B1 O1 B2 -6(3) 1_545 . . . ?
O2 B2 O1 B1 136(2) . . . . ?
O1 B2 O2 Sb1 130.1(14) . . . . ?
O1 B2 O2 Sb1 -60(2) . . . 2_666 ?

_olex2_submission_special_instructions 'No special instructions were received'
