# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_sn
_database_code_depnum_ccdc_archive 'CCDC 1977621'
_audit_update_record             
;
2020-01-14 deposited with the CCDC.	2020-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Al2 B2 F2 O6 Sn'
_chemical_formula_weight         328.27

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'
O O 0.0106 0.0060 '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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I4(1)/amd

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z+1/2'
'x, -y, -z'
'y+1/4, x+3/4, -z+1/4'
'-y+1/4, -x+1/4, -z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1/2'
'y+3/4, x+5/4, -z+3/4'
'-y+3/4, -x+3/4, -z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z-1/2'
'-x, y, z'
'-y-1/4, -x-3/4, z-1/4'
'y-1/4, x-1/4, z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
'-y+1/4, -x-1/4, z+1/4'
'y+1/4, x+1/4, z-1/4'

_cell_length_a                   11.828(5)
_cell_length_b                   11.828(5)
_cell_length_c                   10.242(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1432.8(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1612
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      27.23

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.043
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216
_exptl_absorpt_coefficient_mu    3.841
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6484
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2002
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.63
_diffrn_reflns_theta_max         27.38
_reflns_number_total             449
_reflns_number_gt                399
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0182P)²+1.4224P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         449
_refine_ls_number_parameters     36
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0181
_refine_ls_wR_factor_ref         0.0434
_refine_ls_wR_factor_gt          0.0421
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      2.202
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.0000 0.2500 0.09237(7) 0.0092(3) Uani 1 4 d S . .
Al1 Al 0.12298(18) 0.0000 0.5000 0.0057(5) Uani 1 2 d S . .
B1 B 0.0000 0.0848(7) 0.2750(8) 0.0061(16) Uani 1 2 d S . .
O1 O 0.0000 0.0134(4) 0.3798(5) 0.0066(11) Uani 1 2 d S . .
O2 O 0.0955(3) 0.1278(3) 0.2194(4) 0.0078(8) Uani 1 1 d D . .
F1 F 0.2295(2) -0.0205(2) 0.6250 0.0082(9) Uani 1 2 d SD . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sn1 0.0140(4) 0.0074(4) 0.0062(4) 0.000 0.000 0.000
Al1 0.0047(11) 0.0052(11) 0.0071(11) 0.0010(9) 0.000 0.000
B1 0.007(4) 0.004(4) 0.008(4) -0.004(3) 0.000 0.000
O1 0.006(2) 0.007(3) 0.007(3) 0.002(2) 0.000 0.000
O2 0.0050(18) 0.0094(19) 0.009(2) 0.0037(15) -0.0008(14) -0.0009(15)
F1 0.0079(13) 0.0079(13) 0.009(2) 0.0019(12) -0.0019(12) -0.0023(17)

_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
Sn1 O2 2.249(4) 22 ?
Sn1 O2 2.249(4) 29 ?
Sn1 O2 2.249(4) 10_454 ?
Sn1 O2 2.249(4) . ?
Sn1 B1 2.705(9) . ?
Sn1 B1 2.705(9) 10_454 ?
Al1 F1 1.812(2) . ?
Al1 F1 1.812(2) 4_554 ?
Al1 O2 1.854(4) 3_545 ?
Al1 O2 1.854(4) 8 ?
Al1 O1 1.912(4) . ?
Al1 O1 1.912(4) 17_556 ?
Al1 Al1 2.909(4) 17_556 ?
B1 O2 1.363(6) 22 ?
B1 O2 1.363(6) . ?
B1 O1 1.366(9) . ?
O1 Al1 1.912(4) 17_556 ?
O2 Al1 1.854(4) 4_554 ?
F1 Al1 1.812(2) 3_545 ?

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
O2 Sn1 O2 109.3(2) 22 29 ?
O2 Sn1 O2 79.99(18) 22 10_454 ?
O2 Sn1 O2 60.28(18) 29 10_454 ?
O2 Sn1 O2 60.28(18) 22 . ?
O2 Sn1 O2 79.99(18) 29 . ?
O2 Sn1 O2 109.3(2) 10_454 . ?
O2 Sn1 B1 30.18(9) 22 . ?
O2 Sn1 B1 93.68(18) 29 . ?
O2 Sn1 B1 93.68(18) 10_454 . ?
O2 Sn1 B1 30.19(9) . . ?
O2 Sn1 B1 93.68(18) 22 10_454 ?
O2 Sn1 B1 30.18(9) 29 10_454 ?
O2 Sn1 B1 30.18(9) 10_454 10_454 ?
O2 Sn1 B1 93.68(18) . 10_454 ?
B1 Sn1 B1 92.5(4) . 10_454 ?
F1 Al1 F1 91.94(19) . 4_554 ?
F1 Al1 O2 89.47(15) . 3_545 ?
F1 Al1 O2 90.93(15) 4_554 3_545 ?
F1 Al1 O2 90.93(15) . 8 ?
F1 Al1 O2 89.47(15) 4_554 8 ?
O2 Al1 O2 179.4(2) 3_545 8 ?
F1 Al1 O1 174.03(18) . . ?
F1 Al1 O1 93.61(14) 4_554 . ?
O2 Al1 O1 88.24(19) 3_545 . ?
O2 Al1 O1 91.3(2) 8 . ?
F1 Al1 O1 93.61(14) . 17_556 ?
F1 Al1 O1 174.03(18) 4_554 17_556 ?
O2 Al1 O1 91.3(2) 3_545 17_556 ?
O2 Al1 O1 88.24(19) 8 17_556 ?
O1 Al1 O1 80.9(2) . 17_556 ?
F1 Al1 Al1 134.03(9) . 17_556 ?
F1 Al1 Al1 134.03(9) 4_554 17_556 ?
O2 Al1 Al1 89.72(12) 3_545 17_556 ?
O2 Al1 Al1 89.72(12) 8 17_556 ?
O1 Al1 Al1 40.47(12) . 17_556 ?
O1 Al1 Al1 40.47(12) 17_556 17_556 ?
O2 B1 O2 111.9(7) 22 . ?
O2 B1 O1 124.0(3) 22 . ?
O2 B1 O1 124.0(3) . . ?
O2 B1 Sn1 56.1(3) 22 . ?
O2 B1 Sn1 56.1(3) . . ?
O1 B1 Sn1 171.9(6) . . ?
B1 O1 Al1 123.9(2) . 17_556 ?
B1 O1 Al1 123.9(2) . . ?
Al1 O1 Al1 99.1(2) 17_556 . ?
B1 O2 Al1 138.1(4) . 4_554 ?
B1 O2 Sn1 93.7(4) . . ?
Al1 O2 Sn1 126.57(18) 4_554 . ?
Al1 F1 Al1 133.2(2) 3_545 . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        27.38
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.110
