# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 1913159'
loop_
_audit_author_name
_audit_author_address
'Ying Wang'
;College of Chemistry and Environmental Science, Hebei University
China
;
_audit_update_record             
;
2019-04-30 deposited with the CCDC.	2019-11-05 downloaded from the CCDC.
;
_audit_creation_date             2019-04-29
_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         'Al B3 Cs F O6'
_chemical_formula_sum            'Al B3 Cs F O6'
_chemical_formula_weight         307.32
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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'

_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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   8.064(3)
_cell_length_b                   11.970(4)
_cell_length_c                   7.036(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     679.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1181
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.60
_cell_measurement_theta_min      3.36
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.580
_exptl_absorpt_correction_T_max  0.9979
_exptl_absorpt_correction_T_min  0.6760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0849 before and 0.0532 after correction. The Ratio of minimum to maximum transmission is 0.6774. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.005
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.126
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4407
_diffrn_reflns_point_group_measured_fraction_full 0.780
_diffrn_reflns_point_group_measured_fraction_max 0.765
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.466
_diffrn_reflns_theta_min         3.046
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.414
_reflns_Friedel_fraction_full    0.516
_reflns_Friedel_fraction_max     0.487
_reflns_number_gt                900
_reflns_number_total             1186
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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         0.724
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.04(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1186
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0283
_refine_ls_restrained_S_all      1.021
_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)+(0.0260P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0643
_refine_special_details          
;
Checkcif output (with comments): PLAT915_ALERT_3_B No Flack x Check Done: Low Friedel Pair Coverage         49 %
 The SHG measurements confirmed non-centrosymmetric crystal structure. The low Friedel pair coverage does not concern us as we are not especially interested in the absolute configuration of the structure.
;
_olex2_refinement_description    
;
;
_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
Cs1 Cs 0.49388(6) 0.72805(4) 0.1395(3) 0.03434(16) Uani 1 1 d . . . . .
Al1 Al 0.2799(2) 0.42401(17) 0.1288(5) 0.0224(5) Uani 1 1 d . . . . .
B1 B 0.1909(15) 0.5548(9) 0.4486(14) 0.026(2) Uani 1 1 d . . . . .
B2 B 0.2126(16) 0.6922(10) 0.6898(13) 0.030(3) Uani 1 1 d . . . . .
B3 B 0.1887(13) 0.4994(8) 0.7737(14) 0.022(2) Uani 1 1 d . . . . .
O1 O 0.1977(8) 0.5311(5) 0.2617(7) 0.0282(14) Uani 1 1 d . . . . .
O2 O 0.1976(8) 0.6668(5) 0.5031(8) 0.0251(14) Uani 1 1 d . . . . .
O3 O 0.2360(9) 0.7984(5) 0.7491(9) 0.0386(18) Uani 1 1 d . . . . .
O4 O 0.2042(9) 0.6108(5) 0.8269(8) 0.0266(14) Uani 1 1 d . . . . .
O5 O 0.1766(7) 0.4725(4) 0.5840(7) 0.0213(13) Uani 1 1 d . . . . .
O6 O 0.1931(7) 0.4173(5) 0.9036(8) 0.0266(13) Uani 1 1 d . . . . .
F1 F 0.4804(6) 0.4545(6) 0.0941(11) 0.064(2) 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
Cs1 O1 3.428(6) 3_565 ?
Cs1 O1 3.464(6) . ?
Cs1 O2 3.291(6) 3_565 ?
Cs1 O2 3.577(6) . ?
Cs1 O3 3.385(7) 3_564 ?
Cs1 O3 3.546(7) 1_554 ?
Cs1 O4 3.382(6) 3_564 ?
Cs1 O4 3.502(6) 1_554 ?
Cs1 O5 3.256(5) 4_554 ?
Cs1 O6 3.296(6) 4_554 ?
Cs1 O6 3.585(6) 2_664 ?
Cs1 F1 3.292(7) . ?
Al1 O1 1.719(6) . ?
Al1 O3 1.730(7) 4_544 ?
Al1 O6 1.734(6) 1_554 ?
Al1 F1 1.675(5) . ?
B1 O1 1.347(11) . ?
B1 O2 1.395(11) . ?
B1 O5 1.375(11) . ?
B2 O2 1.354(12) . ?
B2 O3 1.352(14) . ?
B2 O4 1.373(12) . ?
B3 O4 1.391(11) . ?
B3 O5 1.377(12) . ?
B3 O6 1.342(10) . ?

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 Cs1 O1 147.20(18) 3_565 . ?
O1 Cs1 O2 38.95(13) . . ?
O1 Cs1 O2 108.26(14) 3_565 . ?
O1 Cs1 O3 106.00(14) 3_565 1_554 ?
O1 Cs1 O3 87.12(14) . 1_554 ?
O1 Cs1 O4 54.79(13) . 1_554 ?
O1 Cs1 O4 144.53(14) 3_565 1_554 ?
O1 Cs1 O6 91.51(13) . 2_664 ?
O1 Cs1 O6 86.59(13) 3_565 2_664 ?
O2 Cs1 O1 114.30(15) 3_565 . ?
O2 Cs1 O1 40.88(14) 3_565 3_565 ?
O2 Cs1 O2 81.71(16) 3_565 . ?
O2 Cs1 O3 112.26(17) 3_565 3_564 ?
O2 Cs1 O3 143.50(15) 3_565 1_554 ?
O2 Cs1 O4 92.13(17) 3_565 3_564 ?
O2 Cs1 O4 167.05(16) 3_565 1_554 ?
O2 Cs1 O6 55.34(13) 3_565 2_664 ?
O2 Cs1 O6 90.00(14) . 2_664 ?
O2 Cs1 O6 61.76(15) 3_565 4_554 ?
O2 Cs1 F1 118.20(16) 3_565 . ?
O3 Cs1 O1 90.33(15) 3_564 3_565 ?
O3 Cs1 O1 122.37(15) 3_564 . ?
O3 Cs1 O2 161.19(16) 3_564 . ?
O3 Cs1 O2 102.18(15) 1_554 . ?
O3 Cs1 O3 74.47(14) 3_564 1_554 ?
O3 Cs1 O4 80.66(17) 3_564 1_554 ?
O3 Cs1 O6 158.37(15) 1_554 2_664 ?
O3 Cs1 O6 88.22(14) 3_564 2_664 ?
O4 Cs1 O1 56.15(14) 3_564 3_565 ?
O4 Cs1 O1 153.56(15) 3_564 . ?
O4 Cs1 O2 156.54(13) 3_564 . ?
O4 Cs1 O2 85.50(14) 1_554 . ?
O4 Cs1 O3 38.53(15) 1_554 1_554 ?
O4 Cs1 O3 40.21(15) 3_564 3_564 ?
O4 Cs1 O3 69.81(16) 3_564 1_554 ?
O4 Cs1 O4 98.90(18) 3_564 1_554 ?
O4 Cs1 O6 105.12(15) 3_564 2_664 ?
O4 Cs1 O6 126.92(15) 1_554 2_664 ?
O5 Cs1 O1 110.50(14) 4_554 . ?
O5 Cs1 O1 58.45(14) 4_554 3_565 ?
O5 Cs1 O2 89.31(14) 4_554 . ?
O5 Cs1 O2 87.71(14) 4_554 3_565 ?
O5 Cs1 O3 56.37(14) 4_554 1_554 ?
O5 Cs1 O3 103.33(14) 4_554 3_564 ?
O5 Cs1 O4 90.19(16) 4_554 1_554 ?
O5 Cs1 O4 67.75(14) 4_554 3_564 ?
O5 Cs1 O6 41.98(14) 4_554 4_554 ?
O5 Cs1 O6 142.70(13) 4_554 2_664 ?
O5 Cs1 F1 150.26(14) 4_554 . ?
O6 Cs1 O1 90.71(14) 4_554 . ?
O6 Cs1 O1 59.98(14) 4_554 3_565 ?
O6 Cs1 O2 55.39(13) 4_554 . ?
O6 Cs1 O3 90.29(14) 4_554 1_554 ?
O6 Cs1 O3 141.81(15) 4_554 3_564 ?
O6 Cs1 O4 108.94(15) 4_554 1_554 ?
O6 Cs1 O4 101.78(16) 4_554 3_564 ?
O6 Cs1 O6 111.31(17) 4_554 2_664 ?
F1 Cs1 O1 151.25(13) . 3_565 ?
F1 Cs1 O1 47.49(14) . . ?
F1 Cs1 O2 80.98(15) . . ?
F1 Cs1 O3 81.21(16) . 3_564 ?
F1 Cs1 O3 98.16(15) . 1_554 ?
F1 Cs1 O4 61.21(15) . 1_554 ?
F1 Cs1 O4 121.40(17) . 3_564 ?
F1 Cs1 O6 65.84(14) . 2_664 ?
F1 Cs1 O6 136.34(15) . 4_554 ?
Cs1 Al1 Cs1 102.45(7) . 2_664 ?
O1 Al1 Cs1 58.8(2) . . ?
O1 Al1 Cs1 156.1(2) . 2_664 ?
O1 Al1 O3 110.7(3) . 4_544 ?
O1 Al1 O6 112.1(3) . 1_554 ?
O3 Al1 Cs1 143.8(2) 4_544 . ?
O3 Al1 Cs1 93.2(2) 4_544 2_664 ?
O3 Al1 O6 112.2(3) 4_544 1_554 ?
O6 Al1 Cs1 54.6(2) 1_554 2_664 ?
O6 Al1 Cs1 103.4(2) 1_554 . ?
F1 Al1 Cs1 52.6(2) . . ?
F1 Al1 Cs1 64.3(3) . 2_664 ?
F1 Al1 O1 106.8(4) . . ?
F1 Al1 O3 109.4(4) . 4_544 ?
F1 Al1 O6 105.5(4) . 1_554 ?
Cs1 B1 Cs1 64.51(17) 3_465 . ?
O1 B1 Cs1 62.5(5) . . ?
O1 B1 Cs1 66.2(5) . 3_465 ?
O1 B1 O2 118.0(8) . . ?
O1 B1 O5 121.9(8) . . ?
O2 B1 Cs1 60.6(4) . 3_465 ?
O2 B1 Cs1 67.4(5) . . ?
O5 B1 Cs1 145.7(7) . . ?
O5 B1 Cs1 149.8(7) . 3_465 ?
O5 B1 O2 120.1(8) . . ?
Cs1 B2 Cs1 64.06(15) 3_466 1_556 ?
O2 B2 Cs1 149.3(8) . 1_556 ?
O2 B2 Cs1 146.6(9) . 3_466 ?
O2 B2 O4 121.2(9) . . ?
O3 B2 Cs1 64.3(5) . 1_556 ?
O3 B2 Cs1 64.2(5) . 3_466 ?
O3 B2 O2 121.6(9) . . ?
O3 B2 O4 117.2(7) . . ?
O4 B2 Cs1 64.2(5) . 3_466 ?
O4 B2 Cs1 62.5(5) . 1_556 ?
Cs1 B3 Cs1 65.20(16) 4_545 2_665 ?
O4 B3 Cs1 161.6(7) . 4_545 ?
O4 B3 Cs1 133.1(6) . 2_665 ?
O5 B3 Cs1 61.1(4) . 4_545 ?
O5 B3 Cs1 69.2(5) . 2_665 ?
O5 B3 O4 119.4(8) . . ?
O6 B3 Cs1 62.7(5) . 4_545 ?
O6 B3 Cs1 68.4(5) . 2_665 ?
O6 B3 O4 121.1(8) . . ?
O6 B3 O5 119.4(8) . . ?
Cs1 O1 Cs1 72.31(11) 3_465 . ?
Al1 O1 Cs1 96.1(2) . . ?
Al1 O1 Cs1 132.5(2) . 3_465 ?
B1 O1 Cs1 92.8(5) . 3_465 ?
B1 O1 Cs1 97.3(6) . . ?
B1 O1 Al1 134.8(6) . . ?
Cs1 O2 Cs1 72.47(12) 3_465 . ?
B1 O2 Cs1 91.5(5) . . ?
B1 O2 Cs1 97.7(5) . 3_465 ?
B2 O2 Cs1 126.0(7) . . ?
B2 O2 Cs1 135.5(7) . 3_465 ?
B2 O2 B1 119.1(8) . . ?
Cs1 O3 Cs1 71.80(14) 3_466 1_556 ?
Al1 O3 Cs1 129.0(3) 4 1_556 ?
Al1 O3 Cs1 115.8(3) 4 3_466 ?
B2 O3 Cs1 94.7(6) . 3_466 ?
B2 O3 Cs1 95.6(6) . 1_556 ?
B2 O3 Al1 131.0(6) . 4 ?
Cs1 O4 Cs1 72.39(12) 3_466 1_556 ?
B2 O4 Cs1 94.4(6) . 3_466 ?
B2 O4 Cs1 97.1(6) . 1_556 ?
B2 O4 B3 119.8(7) . . ?
B3 O4 Cs1 127.8(6) . 1_556 ?
B3 O4 Cs1 132.6(6) . 3_466 ?
Cs1 O5 Cs1 72.52(11) 4_545 2_665 ?
B1 O5 Cs1 139.7(5) . 4_545 ?
B1 O5 Cs1 119.4(6) . 2_665 ?
B1 O5 B3 119.9(7) . . ?
B3 O5 Cs1 89.9(5) . 2_665 ?
B3 O5 Cs1 97.1(5) . 4_545 ?
Cs1 O6 Cs1 72.31(12) 4_545 2_665 ?
Al1 O6 Cs1 102.2(2) 1_556 2_665 ?
Al1 O6 Cs1 137.0(3) 1_556 4_545 ?
B3 O6 Cs1 96.1(5) . 4_545 ?
B3 O6 Cs1 91.2(5) . 2_665 ?
B3 O6 Al1 126.8(6) . 1_556 ?
Al1 F1 Cs1 103.6(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'From the Melt'
