# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_csalbof
_database_code_depnum_ccdc_archive 'CCDC 1980569'
loop_
_audit_author_name
_audit_author_address
Tohtihaji.Bahti
;Xinjiang Technical Institute of Physics and Chemistry
China
;
_audit_update_record             
;
2020-01-29 deposited with the CCDC.	2020-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            Cs2AlB5O10
_chemical_formula_weight         506.85

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'
Al Al 0.0645 0.0514 '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'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   'P3(1)21 '

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

_cell_length_a                   7.029(4)
_cell_length_b                   7.029(4)
_cell_length_c                   20.97(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     897.3(13)
_cell_formula_units_Z            3
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    664
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      18.04

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.143
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             684
_exptl_absorpt_coefficient_mu    6.201
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4048
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?

_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       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5468
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         27.25
_reflns_number_total             1338
_reflns_number_gt                936
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0595P)²+3.3682P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(10)
_refine_ls_number_reflns         1338
_refine_ls_number_parameters     84
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1404
_refine_ls_wR_factor_gt          0.1218
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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
Cs1 Cs 0.61362(16) -0.06028(13) 0.11413(4) 0.0583(4) Uani 1 1 d . . .
Al1 Al 0.3951(6) 0.3951(6) 0.0000 0.0270(9) Uani 1 2 d S . .
O1 O 0.8627(13) 0.4497(12) 0.0377(3) 0.0314(17) Uani 1 1 d . . .
O2 O 0.1434(14) 0.3712(15) 0.0132(3) 0.039(2) Uani 1 1 d . . .
O4 O 0.8292(14) 0.562(2) 0.1400(4) 0.076(4) Uani 1 1 d . . .
O3 O 0.5671(13) 0.5092(16) 0.0631(3) 0.044(2) Uani 1 1 d . . .
B1 B 0.752(2) 0.511(3) 0.0782(6) 0.034(3) Uani 1 1 d . . .
B2 B 0.036(2) 0.423(2) 0.0561(5) 0.027(3) Uani 1 1 d . . .
O5 O 0.1012(17) 0.459(2) 0.1176(4) 0.071(4) Uani 1 1 d . . .
B3 B 1.0000 0.527(5) 0.1667 0.060(7) Uani 1 2 d S . .


_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 O3 3.069(9) 1_545 ?
Cs1 O4 3.168(9) 6_655 ?
Cs1 O1 3.337(8) 4_545 ?
Cs1 O5 3.362(8) 6_655 ?
Cs1 B2 3.429(13) 1_655 ?
Cs1 O1 3.494(8) . ?
Cs1 O5 3.496(13) 1_545 ?
Cs1 O3 3.515(9) 6_655 ?
Cs1 O5 3.544(13) 1_655 ?
Cs1 B1 3.675(15) 1_545 ?
Cs1 B1 3.700(12) 6_655 ?
Cs1 O4 3.696(13) 1_545 ?
Al1 O3 1.699(8) 4 ?
Al1 O3 1.699(8) . ?
Al1 O2 1.714(9) 4 ?
Al1 O2 1.714(9) . ?
Al1 Cs1 4.106(4) 1_565 ?
Al1 Cs1 4.106(4) 4_655 ?
O1 B2 1.380(14) 1_655 ?
O1 B1 1.362(14) . ?
O1 Cs1 3.337(8) 4_655 ?
O2 B2 1.334(14) . ?
O4 B1 1.382(14) . ?
O4 B3 1.45(2) . ?
O4 Cs1 3.168(9) 6_665 ?
O4 Cs1 3.696(13) 1_565 ?
O3 B1 1.329(14) . ?
O3 Cs1 3.069(9) 1_565 ?
O3 Cs1 3.515(9) 6_665 ?
B1 Cs1 3.674(15) 1_565 ?
B1 Cs1 3.700(12) 6_665 ?
B2 O5 1.349(14) . ?
B2 O1 1.380(14) 1_455 ?
B2 Cs1 3.429(13) 1_455 ?
O5 B3 1.46(2) 1_455 ?
O5 Cs1 3.362(8) 6_665 ?
O5 Cs1 3.496(13) 1_565 ?
O5 Cs1 3.544(13) 1_455 ?
B3 O5 1.46(2) 1_655 ?
B3 O5 1.46(2) 6_655 ?
B3 O4 1.45(2) 6_765 ?
B3 Cs1 3.80(2) 6_765 ?

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 Cs1 O4 97.7(3) 1_545 6_655 ?
O3 Cs1 O1 69.5(2) 1_545 4_545 ?
O4 Cs1 O1 104.22(19) 6_655 4_545 ?
O3 Cs1 O5 143.7(3) 1_545 6_655 ?
O4 Cs1 O5 95.1(3) 6_655 6_655 ?
O1 Cs1 O5 138.9(2) 4_545 6_655 ?
O3 Cs1 B2 117.7(3) 1_545 1_655 ?
O4 Cs1 B2 143.8(3) 6_655 1_655 ?
O1 Cs1 B2 83.1(3) 4_545 1_655 ?
O5 Cs1 B2 61.1(3) 6_655 1_655 ?
O3 Cs1 O1 127.1(2) 1_545 . ?
O4 Cs1 O1 125.8(3) 6_655 . ?
O1 Cs1 O1 71.57(12) 4_545 . ?
O5 Cs1 O1 67.7(2) 6_655 . ?
B2 Cs1 O1 23.0(2) 1_655 . ?
O3 Cs1 O5 60.2(2) 1_545 1_545 ?
O4 Cs1 O5 41.0(3) 6_655 1_545 ?
O1 Cs1 O5 75.98(18) 4_545 1_545 ?
O5 Cs1 O5 135.02(15) 6_655 1_545 ?
B2 Cs1 O5 158.2(2) 1_655 1_545 ?
O1 Cs1 O5 138.31(19) . 1_545 ?
O3 Cs1 O3 118.0(3) 1_545 6_655 ?
O4 Cs1 O3 40.47(19) 6_655 6_655 ?
O1 Cs1 O3 142.50(18) 4_545 6_655 ?
O5 Cs1 O3 57.6(2) 6_655 6_655 ?
B2 Cs1 O3 117.5(2) 1_655 6_655 ?
O1 Cs1 O3 114.79(18) . 6_655 ?
O5 Cs1 O3 77.61(19) 1_545 6_655 ?
O3 Cs1 O5 126.4(2) 1_545 1_655 ?
O4 Cs1 O5 133.2(3) 6_655 1_655 ?
O1 Cs1 O5 105.31(18) 4_545 1_655 ?
O5 Cs1 O5 40.6(3) 6_655 1_655 ?
B2 Cs1 O5 22.2(2) 1_655 1_655 ?
O1 Cs1 O5 38.96(18) . 1_655 ?
O5 Cs1 O5 173.3(3) 1_545 1_655 ?
O3 Cs1 O5 98.16(19) 6_655 1_655 ?
O3 Cs1 B1 20.3(2) 1_545 1_545 ?
O4 Cs1 B1 109.4(3) 6_655 1_545 ?
O1 Cs1 B1 83.3(2) 4_545 1_545 ?
O5 Cs1 B1 124.0(3) 6_655 1_545 ?
B2 Cs1 B1 106.6(3) 1_655 1_545 ?
O1 Cs1 B1 123.0(2) . 1_545 ?
O5 Cs1 B1 77.2(3) 1_545 1_545 ?
O3 Cs1 B1 116.0(2) 6_655 1_545 ?
O5 Cs1 B1 109.4(3) 1_655 1_545 ?
O3 Cs1 B1 103.2(3) 1_545 6_655 ?
O4 Cs1 B1 21.5(2) 6_655 6_655 ?
O1 Cs1 B1 125.7(2) 4_545 6_655 ?
O5 Cs1 B1 78.5(3) 6_655 6_655 ?
B2 Cs1 B1 137.1(3) 1_655 6_655 ?
O1 Cs1 B1 128.6(3) . 6_655 ?
O5 Cs1 B1 56.6(2) 1_545 6_655 ?
O3 Cs1 B1 21.0(2) 6_655 6_655 ?
O5 Cs1 B1 119.0(2) 1_655 6_655 ?
B1 Cs1 B1 107.8(4) 1_545 6_655 ?
O3 Cs1 O4 39.00(19) 1_545 1_545 ?
O4 Cs1 O4 104.8(3) 6_655 1_545 ?
O1 Cs1 O4 104.82(17) 4_545 1_545 ?
O5 Cs1 O4 104.8(3) 6_655 1_545 ?
B2 Cs1 O4 107.5(3) 1_655 1_545 ?
O1 Cs1 O4 129.0(2) . 1_545 ?
O5 Cs1 O4 84.1(2) 1_545 1_545 ?
O3 Cs1 O4 98.37(19) 6_655 1_545 ?
O5 Cs1 O4 101.8(2) 1_655 1_545 ?
B1 Cs1 O4 21.6(2) 1_545 1_545 ?
B1 Cs1 O4 95.8(3) 6_655 1_545 ?
O3 Al1 O3 107.5(7) 4 . ?
O3 Al1 O2 112.1(4) 4 4 ?
O3 Al1 O2 107.0(4) . 4 ?
O3 Al1 O2 107.0(4) 4 . ?
O3 Al1 O2 112.1(4) . . ?
O2 Al1 O2 111.1(7) 4 . ?
O3 Al1 Cs1 88.1(3) 4 1_565 ?
O3 Al1 Cs1 42.3(3) . 1_565 ?
O2 Al1 Cs1 148.7(3) 4 1_565 ?
O2 Al1 Cs1 83.4(3) . 1_565 ?
O3 Al1 Cs1 42.3(3) 4 4_655 ?
O3 Al1 Cs1 88.1(3) . 4_655 ?
O2 Al1 Cs1 83.4(3) 4 4_655 ?
O2 Al1 Cs1 148.7(3) . 4_655 ?
Cs1 Al1 Cs1 98.45(10) 1_565 4_655 ?
B2 O1 B1 123.8(9) 1_655 . ?
B2 O1 Cs1 108.1(6) 1_655 4_655 ?
B1 O1 Cs1 120.3(7) . 4_655 ?
B2 O1 Cs1 75.9(6) 1_655 . ?
B1 O1 Cs1 88.1(7) . . ?
Cs1 O1 Cs1 134.7(2) 4_655 . ?
B2 O2 Al1 140.9(8) . . ?
B1 O4 B3 124.8(11) . . ?
B1 O4 Cs1 101.5(6) . 6_665 ?
B3 O4 Cs1 112.9(7) . 6_665 ?
B1 O4 Cs1 78.3(8) . 1_565 ?
B3 O4 Cs1 147.9(13) . 1_565 ?
Cs1 O4 Cs1 78.7(2) 6_665 1_565 ?
B1 O3 Al1 130.6(8) . . ?
B1 O3 Cs1 106.5(8) . 1_565 ?
Al1 O3 Cs1 115.9(4) . 1_565 ?
B1 O3 Cs1 87.4(7) . 6_665 ?
Al1 O3 Cs1 120.8(4) . 6_665 ?
Cs1 O3 Cs1 82.93(17) 1_565 6_665 ?
O3 B1 O4 118.9(11) . . ?
O3 B1 O1 124.0(11) . . ?
O4 B1 O1 116.9(10) . . ?
O3 B1 Cs1 53.2(7) . 1_565 ?
O4 B1 Cs1 80.1(9) . 1_565 ?
O1 B1 Cs1 144.7(9) . 1_565 ?
O3 B1 Cs1 71.6(6) . 6_665 ?
O4 B1 Cs1 57.0(6) . 6_665 ?
O1 B1 Cs1 142.5(9) . 6_665 ?
Cs1 B1 Cs1 72.7(2) 1_565 6_665 ?
O3 B1 Cs1 108.1(9) . . ?
O4 B1 Cs1 86.9(9) . . ?
O1 B1 Cs1 70.4(7) . . ?
Cs1 B1 Cs1 144.4(4) 1_565 . ?
Cs1 B1 Cs1 72.4(3) 6_665 . ?
O5 B2 O2 120.8(11) . . ?
O5 B2 O1 118.7(10) . 1_455 ?
O2 B2 O1 120.5(10) . 1_455 ?
O5 B2 Cs1 83.7(7) . 1_455 ?
O2 B2 Cs1 107.3(8) . 1_455 ?
O1 B2 Cs1 81.2(6) 1_455 1_455 ?
B2 O5 B3 124.1(10) . 1_455 ?
B2 O5 Cs1 138.3(8) . 6_665 ?
B3 O5 Cs1 95.8(8) 1_455 6_665 ?
B2 O5 Cs1 104.4(8) . 1_565 ?
B3 O5 Cs1 97.6(9) 1_455 1_565 ?
Cs1 O5 Cs1 79.2(2) 6_665 1_565 ?
B2 O5 Cs1 74.1(8) . 1_455 ?
B3 O5 Cs1 88.5(9) 1_455 1_455 ?
Cs1 O5 Cs1 97.5(3) 6_665 1_455 ?
Cs1 O5 Cs1 173.3(3) 1_565 1_455 ?
O5 B3 O5 110(2) 1_655 6_655 ?
O5 B3 O4 107.6(7) 1_655 6_765 ?
O5 B3 O4 111.3(4) 6_655 6_765 ?
O5 B3 O4 111.3(4) 1_655 . ?
O5 B3 O4 107.6(7) 6_655 . ?
O4 B3 O4 109(2) 6_765 . ?
O5 B3 Cs1 61.7(9) 1_655 6_765 ?
O5 B3 Cs1 68.8(10) 6_655 6_765 ?
O4 B3 Cs1 82.5(9) 6_765 6_765 ?
O4 B3 Cs1 168.4(15) . 6_765 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.25
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.731
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.210
