# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_aaa
_database_code_depnum_ccdc_archive 'CCDC 2025358'
loop_
_audit_author_name
_audit_author_address
'Zixiu Lu'
;Xinjiang Technical Institute of Physics Chemistry
China
;
_audit_update_record             
;
2020-08-25 deposited with the CCDC.	2020-11-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B3 F2 O4 Rb'
_chemical_formula_weight         219.90

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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   4.698(10)
_cell_length_b                   17.770(10)
_cell_length_c                   7.328(12)
_cell_angle_alpha                90
_cell_angle_beta                 118.95
_cell_angle_gamma                90
_cell_volume                     535.3(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    316
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      19.72

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      2.728
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.728
_exptl_crystal_F_000             408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.153
_exptl_absorpt_coefficient_mu    9.230
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3167
_diffrn_reflns_av_unetI/netI     0.0957
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.292
_diffrn_reflns_theta_max         27.320
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1191
_reflns_number_gt                757
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0336P)²] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0059(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1191
_refine_ls_number_parameters     92
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1037
_refine_ls_wR_factor_gt          0.0907
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Rb1 Rb 0.93608(18) 0.07439(4) 0.76461(11) 0.0338(3) Uani 1 1 d . . . . .
B1 B 1.1247(19) 0.1902(4) 0.4146(13) 0.0249(19) Uani 1 1 d . . . . .
B2 B 0.6098(19) 0.2351(5) 0.1606(12) 0.0256(19) Uani 1 1 d . . . . .
B3 B 0.6809(19) 0.1012(4) 0.2214(13) 0.0214(17) Uani 1 1 d . . . . .
O1 O 0.9385(11) 0.2480(3) 0.2941(7) 0.0306(12) Uani 1 1 d . . . . .
O2 O 1.4414(10) 0.2001(2) 0.5699(7) 0.0314(12) Uani 1 1 d . . . . .
O3 O 1.0004(11) 0.1198(2) 0.3959(7) 0.0263(11) Uani 1 1 d . . . . .
O4 O 0.4777(10) 0.1662(3) 0.1320(7) 0.0312(12) Uani 1 1 d . . . . .
F1 F 0.7257(9) 0.0652(2) 0.0665(6) 0.0377(11) Uani 1 1 d . . . . .
F2 F 0.5327(9) 0.0491(2) 0.2915(6) 0.0356(11) 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
Rb1 F1 2.831(5) 1_556 ?
Rb1 F1 2.882(4) 3_756 ?
Rb1 O3 2.972(6) . ?
Rb1 F2 2.993(5) 3_656 ?
Rb1 O2 3.035(5) 1_455 ?
Rb1 F2 3.074(6) . ?
Rb1 O4 3.123(5) 1_656 ?
Rb1 O1 3.163(5) 4_566 ?
Rb1 F1 3.277(8) 1_656 ?
Rb1 F2 3.494(6) 3_756 ?
Rb1 B3 3.512(9) 1_656 ?
Rb1 F2 3.534(6) 1_656 ?
B1 O3 1.360(9) . ?
B1 O1 1.361(8) . ?
B1 O2 1.378(9) . ?
B2 O4 1.343(9) . ?
B2 O2 1.373(8) 4_465 ?
B2 O1 1.390(9) . ?
B2 Rb1 3.641(9) 4_565 ?
B3 F2 1.398(8) . ?
B3 F1 1.405(9) . ?
B3 O4 1.438(8) . ?
B3 O3 1.463(9) . ?
B3 Rb1 3.512(9) 1_454 ?
B3 Rb1 3.579(8) 3_756 ?
O1 Rb1 3.163(5) 4_565 ?
O2 B2 1.373(8) 4_666 ?
O2 Rb1 3.035(5) 1_655 ?
O4 Rb1 3.123(5) 1_454 ?
F1 Rb1 2.831(5) 1_554 ?
F1 Rb1 2.882(4) 3_756 ?
F1 Rb1 3.277(7) 1_454 ?
F2 Rb1 2.993(5) 3_656 ?
F2 Rb1 3.494(6) 3_756 ?
F2 Rb1 3.534(6) 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
F1 Rb1 F1 86.74(14) 1_556 3_756 ?
F1 Rb1 O3 162.49(12) 1_556 . ?
F1 Rb1 O3 110.28(13) 3_756 . ?
F1 Rb1 F2 63.45(13) 1_556 3_656 ?
F1 Rb1 F2 69.15(16) 3_756 3_656 ?
O3 Rb1 F2 117.77(13) . 3_656 ?
F1 Rb1 O2 86.12(16) 1_556 1_455 ?
F1 Rb1 O2 166.56(12) 3_756 1_455 ?
O3 Rb1 O2 76.39(15) . 1_455 ?
F2 Rb1 O2 97.46(17) 3_656 1_455 ?
F1 Rb1 F2 127.94(17) 1_556 . ?
F1 Rb1 F2 105.62(12) 3_756 . ?
O3 Rb1 F2 45.01(15) . . ?
F2 Rb1 F2 74.14(13) 3_656 . ?
O2 Rb1 F2 70.35(12) 1_455 . ?
F1 Rb1 O4 78.66(19) 1_556 1_656 ?
F1 Rb1 O4 91.69(14) 3_756 1_656 ?
O3 Rb1 O4 104.07(17) . 1_656 ?
F2 Rb1 O4 137.71(14) 3_656 1_656 ?
O2 Rb1 O4 98.04(14) 1_455 1_656 ?
F2 Rb1 O4 148.09(12) . 1_656 ?
F1 Rb1 O1 89.74(12) 1_556 4_566 ?
F1 Rb1 O1 147.82(12) 3_756 4_566 ?
O3 Rb1 O1 78.03(13) . 4_566 ?
F2 Rb1 O1 135.98(13) 3_656 4_566 ?
O2 Rb1 O1 43.50(13) 1_455 4_566 ?
F2 Rb1 O1 101.70(12) . 4_566 ?
O4 Rb1 O1 56.32(12) 1_656 4_566 ?
F1 Rb1 F1 100.31(18) 1_556 1_656 ?
F1 Rb1 F1 57.21(14) 3_756 1_656 ?
O3 Rb1 F1 92.70(16) . 1_656 ?
F2 Rb1 F1 125.00(14) 3_656 1_656 ?
O2 Rb1 F1 135.48(12) 1_455 1_656 ?
F2 Rb1 F1 129.23(10) . 1_656 ?
O4 Rb1 F1 42.30(11) 1_656 1_656 ?
O1 Rb1 F1 92.19(11) 4_566 1_656 ?
F1 Rb1 F2 126.53(12) 1_556 3_756 ?
F1 Rb1 F2 39.94(11) 3_756 3_756 ?
O3 Rb1 F2 70.77(12) . 3_756 ?
F2 Rb1 F2 92.49(16) 3_656 3_756 ?
O2 Rb1 F2 146.59(13) 1_455 3_756 ?
F2 Rb1 F2 82.01(14) . 3_756 ?
O4 Rb1 F2 95.70(17) 1_656 3_756 ?
O1 Rb1 F2 130.95(12) 4_566 3_756 ?
F1 Rb1 F2 53.72(13) 1_656 3_756 ?
F1 Rb1 B3 80.0(2) 1_556 1_656 ?
F1 Rb1 B3 67.64(15) 3_756 1_656 ?
O3 Rb1 B3 109.7(2) . 1_656 ?
F2 Rb1 B3 123.91(17) 3_656 1_656 ?
O2 Rb1 B3 122.07(16) 1_455 1_656 ?
F2 Rb1 B3 151.70(15) . 1_656 ?
O4 Rb1 B3 24.13(14) 1_656 1_656 ?
O1 Rb1 B3 80.24(15) 4_566 1_656 ?
F1 Rb1 B3 23.56(14) 1_656 1_656 ?
F2 Rb1 B3 76.03(19) 3_756 1_656 ?
F1 Rb1 F2 62.04(18) 1_556 1_656 ?
F1 Rb1 F2 55.97(10) 3_756 1_656 ?
O3 Rb1 F2 130.69(17) . 1_656 ?
F2 Rb1 F2 101.45(12) 3_656 1_656 ?
O2 Rb1 F2 128.97(12) 1_455 1_656 ?
F2 Rb1 F2 160.63(15) . 1_656 ?
O4 Rb1 F2 40.55(11) 1_656 1_656 ?
O1 Rb1 F2 94.45(11) 4_566 1_656 ?
F1 Rb1 F2 38.39(9) 1_656 1_656 ?
F2 Rb1 F2 79.33(15) 3_756 1_656 ?
B3 Rb1 F2 22.88(14) 1_656 1_656 ?
O3 B1 O1 121.3(6) . . ?
O3 B1 O2 116.1(6) . . ?
O1 B1 O2 122.5(7) . . ?
O4 B2 O2 125.1(6) . 4_465 ?
O4 B2 O1 122.1(6) . . ?
O2 B2 O1 112.7(6) 4_465 . ?
O4 B2 Rb1 175.2(5) . 4_565 ?
O2 B2 Rb1 53.6(4) 4_465 4_565 ?
O1 B2 Rb1 59.2(4) . 4_565 ?
F2 B3 F1 106.9(6) . . ?
F2 B3 O4 111.1(6) . . ?
F1 B3 O4 108.9(6) . . ?
F2 B3 O3 108.1(6) . . ?
F1 B3 O3 108.5(6) . . ?
O4 B3 O3 113.0(6) . . ?
F2 B3 Rb1 79.4(4) . 1_454 ?
F1 B3 Rb1 68.8(4) . 1_454 ?
O4 B3 Rb1 62.6(3) . 1_454 ?
O3 B3 Rb1 172.4(5) . 1_454 ?
F2 B3 Rb1 75.2(4) . 3_756 ?
F1 B3 Rb1 49.9(3) . 3_756 ?
O4 B3 Rb1 157.9(5) . 3_756 ?
O3 B3 Rb1 83.3(4) . 3_756 ?
Rb1 B3 Rb1 99.4(2) 1_454 3_756 ?
B1 O1 B2 118.6(6) . . ?
B1 O1 Rb1 141.0(4) . 4_565 ?
B2 O1 Rb1 98.6(4) . 4_565 ?
B2 O2 B1 130.2(6) 4_666 . ?
B2 O2 Rb1 105.0(4) 4_666 1_655 ?
B1 O2 Rb1 124.7(4) . 1_655 ?
B1 O3 B3 120.3(6) . . ?
B1 O3 Rb1 112.7(4) . . ?
B3 O3 Rb1 102.7(4) . . ?
B2 O4 B3 120.4(5) . . ?
B2 O4 Rb1 137.1(4) . 1_454 ?
B3 O4 Rb1 93.3(4) . 1_454 ?
B3 F1 Rb1 148.3(4) . 1_554 ?
B3 F1 Rb1 108.2(4) . 3_756 ?
Rb1 F1 Rb1 93.27(14) 1_554 3_756 ?
B3 F1 Rb1 87.7(4) . 1_454 ?
Rb1 F1 Rb1 100.31(18) 1_554 1_454 ?
Rb1 F1 Rb1 122.79(13) 3_756 1_454 ?
B3 F2 Rb1 154.1(4) . 3_656 ?
B3 F2 Rb1 100.0(4) . . ?
Rb1 F2 Rb1 105.86(13) 3_656 . ?
B3 F2 Rb1 82.0(4) . 3_756 ?
Rb1 F2 Rb1 92.49(16) 3_656 3_756 ?
Rb1 F2 Rb1 97.99(14) . 3_756 ?
B3 F2 Rb1 77.7(4) . 1_454 ?
Rb1 F2 Rb1 78.55(12) 3_656 1_454 ?
Rb1 F2 Rb1 160.63(15) . 1_454 ?
Rb1 F2 Rb1 100.67(15) 3_756 1_454 ?

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
O3 B1 O1 B2 4.6(10) . . . . ?
O2 B1 O1 B2 -171.5(7) . . . . ?
O3 B1 O1 Rb1 165.5(4) . . . 4_565 ?
O2 B1 O1 Rb1 -10.5(12) . . . 4_565 ?
O4 B2 O1 B1 -6.6(11) . . . . ?
O2 B2 O1 B1 171.5(6) 4_465 . . . ?
Rb1 B2 O1 B1 168.0(7) 4_565 . . . ?
O4 B2 O1 Rb1 -174.6(6) . . . 4_565 ?
O2 B2 O1 Rb1 3.5(6) 4_465 . . 4_565 ?
O3 B1 O2 B2 -163.0(7) . . . 4_666 ?
O1 B1 O2 B2 13.3(12) . . . 4_666 ?
O3 B1 O2 Rb1 21.7(9) . . . 1_655 ?
O1 B1 O2 Rb1 -162.1(5) . . . 1_655 ?
O1 B1 O3 B3 10.8(10) . . . . ?
O2 B1 O3 B3 -172.9(6) . . . . ?
O1 B1 O3 Rb1 -110.7(7) . . . . ?
O2 B1 O3 Rb1 65.6(7) . . . . ?
F2 B3 O3 B1 -146.2(6) . . . . ?
F1 B3 O3 B1 98.1(7) . . . . ?
O4 B3 O3 B1 -22.8(9) . . . . ?
Rb1 B3 O3 B1 141.8(6) 3_756 . . . ?
F2 B3 O3 Rb1 -20.0(6) . . . . ?
F1 B3 O3 Rb1 -135.7(4) . . . . ?
O4 B3 O3 Rb1 103.4(5) . . . . ?
Rb1 B3 O3 Rb1 -92.02(18) 3_756 . . . ?
O2 B2 O4 B3 174.9(7) 4_465 . . . ?
O1 B2 O4 B3 -7.2(11) . . . . ?
O2 B2 O4 Rb1 38.0(12) 4_465 . . 1_454 ?
O1 B2 O4 Rb1 -144.1(5) . . . 1_454 ?
F2 B3 O4 B2 142.7(7) . . . . ?
F1 B3 O4 B2 -99.8(7) . . . . ?
O3 B3 O4 B2 20.9(9) . . . . ?
Rb1 B3 O4 B2 -152.3(7) 1_454 . . . ?
Rb1 B3 O4 B2 -114.3(12) 3_756 . . . ?
F2 B3 O4 Rb1 -65.0(6) . . . 1_454 ?
F1 B3 O4 Rb1 52.5(5) . . . 1_454 ?
O3 B3 O4 Rb1 173.2(5) . . . 1_454 ?
Rb1 B3 O4 Rb1 38.0(12) 3_756 . . 1_454 ?
F2 B3 F1 Rb1 177.0(4) . . . 1_554 ?
O4 B3 F1 Rb1 56.9(10) . . . 1_554 ?
O3 B3 F1 Rb1 -66.5(9) . . . 1_554 ?
Rb1 B3 F1 Rb1 105.9(7) 1_454 . . 1_554 ?
Rb1 B3 F1 Rb1 -130.2(8) 3_756 . . 1_554 ?
F2 B3 F1 Rb1 -52.8(6) . . . 3_756 ?
O4 B3 F1 Rb1 -172.9(4) . . . 3_756 ?
O3 B3 F1 Rb1 63.7(5) . . . 3_756 ?
Rb1 B3 F1 Rb1 -123.9(2) 1_454 . . 3_756 ?
F2 B3 F1 Rb1 71.1(5) . . . 1_454 ?
O4 B3 F1 Rb1 -49.1(5) . . . 1_454 ?
O3 B3 F1 Rb1 -172.5(5) . . . 1_454 ?
Rb1 B3 F1 Rb1 123.9(2) 3_756 . . 1_454 ?
F1 B3 F2 Rb1 -40.1(12) . . . 3_656 ?
O4 B3 F2 Rb1 78.6(11) . . . 3_656 ?
O3 B3 F2 Rb1 -156.8(6) . . . 3_656 ?
Rb1 B3 F2 Rb1 23.7(9) 1_454 . . 3_656 ?
Rb1 B3 F2 Rb1 -79.2(9) 3_756 . . 3_656 ?
F1 B3 F2 Rb1 135.8(4) . . . . ?
O4 B3 F2 Rb1 -105.5(5) . . . . ?
O3 B3 F2 Rb1 19.1(5) . . . . ?
Rb1 B3 F2 Rb1 -160.40(14) 1_454 . . . ?
Rb1 B3 F2 Rb1 96.78(17) 3_756 . . . ?
F1 B3 F2 Rb1 39.0(4) . . . 3_756 ?
O4 B3 F2 Rb1 157.8(6) . . . 3_756 ?
O3 B3 F2 Rb1 -77.6(5) . . . 3_756 ?
Rb1 B3 F2 Rb1 102.82(15) 1_454 . . 3_756 ?
F1 B3 F2 Rb1 -63.8(5) . . . 1_454 ?
O4 B3 F2 Rb1 54.9(5) . . . 1_454 ?
O3 B3 F2 Rb1 179.5(5) . . . 1_454 ?
Rb1 B3 F2 Rb1 -102.82(15) 3_756 . . 1_454 ?

_refine_diff_density_max         0.768
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.169

_shelxl_version_number           2013-2

