# 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 2021

####################################################################### 
# 
# 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 2060008'
loop_
_audit_author_name
_audit_author_address
'Jingyu GUO'
;Xinjiang Technical Institute Physics and Chemistry
China
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-04-07 downloaded from the CCDC.
;
_audit_creation_date             2019-02-21
_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_sum            BaSn(BO3)2
_chemical_formula_weight         373.65
_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'
Ba Ba -0.3244 2.2819 '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'
Sn Sn -0.6537 1.4246 '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      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m'
_space_group_name_Hall           '-R 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   5.054(2)
_cell_length_b                   5.054(2)
_cell_length_c                   17.564(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     388.6(5)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    442
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.267
_cell_measurement_theta_min      3.480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.329
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0843 before and 0.0215 after correction. The Ratio of minimum to maximum transmission is 0.7771. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.791
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_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  0.0150
_diffrn_reflns_av_unetI/netI     0.0098
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            822
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.267
_diffrn_reflns_theta_min         3.480
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.993
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                124
_reflns_number_total             134
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         0.329
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.0024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.274
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         134
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0098
_refine_ls_R_factor_gt           0.0091
_refine_ls_restrained_S_all      1.274
_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)+(0.0084P)²+1.0887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0230
_refine_ls_wR_factor_ref         0.0234
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: O1(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
Ba1 Ba 0.333333 0.666667 0.666667 0.0081(2) Uani 1 12 d S T P . .
Sn1 Sn 0.000000 0.000000 0.500000 0.00497(19) Uani 1 12 d S T P . .
B1 B 0.666667 0.333333 0.5652(3) 0.0065(11) Uani 1 6 d S T P . .
O1 O 0.3651(7) 0.2613(6) 0.56909(16) 0.0101(7) Uani 0.5 1 d . . . A -1

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
Ba1 0.0079(2) 0.0079(2) 0.0085(3) 0.000 0.000 0.00397(11)
Sn1 0.0039(2) 0.0039(2) 0.0071(3) 0.000 0.000 0.00195(11)
B1 0.0092(17) 0.0092(17) 0.001(2) 0.000 0.000 0.0046(9)
O1 0.0080(13) 0.0107(14) 0.0119(14) -0.0046(10) -0.0007(11) 0.0048(10)

_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
Ba1 B1 3.419(3) 25_666 ?
Ba1 B1 3.419(3) 25_556 ?
Ba1 B1 3.419(3) 1_565 ?
Ba1 B1 3.419(3) 1_455 ?
Ba1 B1 3.420(3) 25_566 ?
Ba1 O1 2.737(3) . ?
Sn1 O1 2.046(3) . ?
B1 O1 1.381(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
B1 Ba1 B1 95.30(12) 25_666 25_556 ?
B1 Ba1 B1 84.70(12) 25_666 1_565 ?
B1 Ba1 B1 95.30(12) 25_556 25_566 ?
B1 Ba1 B1 95.30(12) 25_666 25_566 ?
B1 Ba1 B1 84.70(12) 1_455 25_566 ?
B1 Ba1 B1 180.0 25_666 1_455 ?
B1 Ba1 B1 84.70(12) 25_556 1_455 ?
B1 Ba1 B1 84.70(12) 1_565 25_566 ?
B1 Ba1 B1 95.30(12) 1_455 1_565 ?
B1 Ba1 B1 180.0 25_556 1_565 ?
O1 Ba1 B1 106.45(8) . 25_666 ?
O1 Ba1 B1 157.38(8) . 25_566 ?
O1 Ba1 B1 73.55(8) . 1_455 ?
O1 Ba1 B1 76.89(10) . 25_556 ?
O1 Ba1 B1 103.11(10) . 1_565 ?
Ba1 B1 Ba1 95.30(12) 1_655 1_545 ?
O1 B1 Ba1 77.24(17) . 1_545 ?
O1 B1 Ba1 142.2(3) . 1_655 ?
Sn1 O1 Ba1 118.90(12) . . ?
B1 O1 Ba1 107.7(2) . . ?
B1 O1 Sn1 131.4(3) . . ?

_shelx_res_file                  
;
TITL aaa_b.res in R-3m
    aaa.res
    created by SHELXL-2018/3 at 13:47:34 on 21-Feb-2019
REM Old TITL aaa_a.res in R32
REM SHELXT solution in R-3m: R1 0.097, Rweak 0.001, Alpha 0.011
REM <I/s> 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: B8 Ba Sn
CELL 0.71073 5.0542 5.0542 17.5638 90 90 120
ZERR 3 0.0021 0.0021 0.0142 0 0 0
LATT 3
SYMM -Y,+X-Y,+Z
SYMM +Y-X,-X,+Z
SYMM +Y,+X,-Z
SYMM -Y+X,-Y,-Z
SYMM -X,-X+Y,-Z
SFAC B Ba O Sn
UNIT 6 3 18 3

L.S. 10
PLAN  20
TEMP 23
FREE Ba1 B1
LIST 6
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\aaa.hkl">
REM </olex2.extras>

WGHT    0.008400    1.088700
EXTI    0.002421
FVAR       0.34264
BA1   2    0.333333    0.666667    0.666667    10.08333    0.00793    0.00793 =
         0.00845    0.00000    0.00000    0.00397
SN1   4    0.000000    0.000000    0.500000    10.08333    0.00391    0.00391 =
         0.00709    0.00000    0.00000    0.00195
B1    1    0.666667    0.333333    0.565169    10.16667    0.00922    0.00922 =
         0.00110    0.00000    0.00000    0.00461
PART -1
O1    3    0.365055    0.261287    0.569092    10.50000    0.00801    0.01067 =
         0.01192   -0.00461   -0.00072    0.00482
HKLF 4




REM  aaa_b.res in R-3m
REM wR2 = 0.0234, GooF = S = 1.274, Restrained GooF = 1.274 for all data
REM R1 = 0.0091 for 124 Fo > 4sig(Fo) and 0.0098 for all 134 data
REM 18 parameters refined using 0 restraints

END

WGHT      0.0084      1.0887

REM Highest difference peak  0.329,  deepest hole -0.303,  1-sigma level  0.082
Q1    1   0.6667  0.3333  0.4866  10.16667  0.05    0.33
Q2    1   0.3333  0.6667  0.7754  10.16667  0.05    0.28
Q3    1   0.0000  0.0000  0.6068  10.16667  0.05    0.26
Q4    1   0.2344  0.2456  0.5481  11.00000  0.05    0.20
Q5    1   0.4930  0.5070  0.5301  10.50000  0.05    0.20
Q6    1   0.3085  0.1543  0.5123  10.50000  0.05    0.19
Q7    1   0.3953  0.1977  0.5405  10.50000  0.05    0.19
Q8    1   0.6667  0.3333  0.6725  10.16667  0.05    0.17
Q9    1   0.5324  0.4676  0.6251  10.50000  0.05    0.16
Q10   1   0.3789  0.1895  0.6057  10.50000  0.05    0.15
Q11   1   0.3493  0.4338  0.5866  11.00000  0.05    0.15
Q12   1   0.4936  0.9873  0.6804  10.50000  0.05    0.15
Q13   1   0.4932  0.8273  0.7058  11.00000  0.05    0.15
Q14   1   0.1970  0.3941  0.5703  10.50000  0.05    0.14
Q15   1   0.2732  0.1366  0.5864  10.50000  0.05    0.13
Q16   1   0.1340  0.2680  0.5988  10.50000  0.05    0.10
Q17   1   0.4668  0.3571  0.4917  11.00000  0.05    0.10
Q18   1   0.0656  0.1311  0.4674  10.50000  0.05    0.08
Q19   1   0.3333  0.2400  0.6667  10.50000  0.05    0.01
Q20   1   0.4567  0.3373  0.6666  11.00000  0.05    0.00
;
_shelx_res_checksum              2917
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'From the Melt'
