# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1961862'
loop_
_audit_author_name
_audit_author_address
'Yuquan Feng' 'Nanyang Normal University'
_audit_update_record             
;
2019-12-13 deposited with the CCDC.	2020-01-08 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT220_a                   
;
PROBLEM: NonSolvent Resd 1  O   Ueq(max) / Ueq(min) Range        5.7 Ratio 
PROBLEM: NonSolvent Resd 1  P   Ueq(max) / Ueq(min) Range        5.3 Ratio
RESPONSE: This is due to the fact that the P(2)O3(OH) group is disordered.
The related statements have been provided in the section of X-ray
Crystallography. The structure is also confirmed by PXRD, IR, TG and EDS etc.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B Cs H2 O8 P2'
_chemical_formula_weight         335.68

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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pna2(1) '

loop_
_symmetry_equiv_pos_as_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                   11.5468(4)
_cell_length_b                   13.4262(3)
_cell_length_c                   4.47850(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     694.30(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5730
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      28.27

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624
_exptl_absorpt_coefficient_mu    5.800
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3139
_exptl_absorpt_correction_T_max  0.4216
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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_reflns_number            6311
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         3.53
_diffrn_reflns_theta_max         27.99
_reflns_number_total             1628
_reflns_number_gt                1614
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0117P)²+3.9701P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_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   0.04(3)
_refine_ls_number_reflns         1628
_refine_ls_number_parameters     117
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0623
_refine_ls_wR_factor_gt          0.0622
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.230
_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
B1 B 0.6260(5) -0.0447(4) 0.1766(13) 0.0117(12) Uani 1 1 d U . .
Cs1 Cs 0.36675(3) 0.27952(2) 0.24827(14) 0.02130(11) Uani 1 1 d . . .
P1 P 0.39091(11) -0.07446(9) 0.1789(3) 0.0088(3) Uani 1 1 d . . .
P2 P 0.85003(15) -0.0877(2) 0.2650(8) 0.0470(6) Uani 1 1 d D . .
O1 O 0.3744(3) -0.0477(3) -0.1531(9) 0.0127(8) Uani 1 1 d U . .
O2 O 0.3668(3) 0.0218(3) 0.3561(9) 0.0131(8) Uani 1 1 d . . .
O3 O 0.3159(3) -0.1609(3) 0.2576(15) 0.0166(7) Uani 1 1 d . . .
H3 H 0.3567 -0.2124 0.2724 0.020 Uiso 1 1 calc R . .
O4 O 0.5197(3) -0.1047(2) 0.2288(12) 0.0123(6) Uani 1 1 d . . .
O5 O 0.7198(3) -0.1115(2) 0.2578(14) 0.0163(7) Uani 1 1 d . . .
O7 O 0.8734(12) -0.0101(10) 0.000(3) 0.035(3) Uani 0.50 1 d PDU . 1
O7' O 0.8980(10) -0.1239(13) -0.037(2) 0.058(4) Uani 0.50 1 d PD . 2
O8 O 0.8817(8) -0.0025(6) 0.474(3) 0.070(3) Uani 1 1 d DU . .
H8A H 0.8916 -0.0248 0.6478 0.070 Uiso 1 1 calc R . .
O6 O 0.8872(10) -0.1838(8) 0.479(3) 0.038(3) Uiso 0.50 1 d PD . .
O6' O 0.9268(6) -0.1721(5) 0.269(3) 0.0156(15) Uiso 0.50 1 d PD . .


_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
B1 O5 1.453(6) . ?
B1 O1 1.456(7) 2_655 ?
B1 O2 1.471(7) 2_654 ?
B1 O4 1.486(6) . ?
B1 Cs1 3.692(6) 2_654 ?
Cs1 O6 3.125(11) 4_654 ?
Cs1 O3 3.149(5) 4_554 ?
Cs1 O7' 3.159(11) 4_655 ?
Cs1 O8 3.165(11) 3_455 ?
Cs1 O3 3.208(5) 4 ?
Cs1 O6' 3.272(9) 4_654 ?
Cs1 O7 3.291(16) 3_455 ?
Cs1 O5 3.304(5) 2_654 ?
Cs1 O5 3.361(5) 2_655 ?
Cs1 O6' 3.398(9) 4_655 ?
Cs1 O6 3.421(12) 2_654 ?
Cs1 O4 3.444(4) 2_655 ?
P1 O3 1.490(4) . ?
P1 O1 1.541(4) . ?
P1 O2 1.541(4) . ?
P1 O4 1.558(3) . ?
P1 Cs1 4.0514(13) 4_544 ?
P2 O6' 1.439(6) . ?
P2 O8 1.524(7) . ?
P2 O5 1.537(4) . ?
P2 O7' 1.541(9) . ?
P2 O7 1.604(9) . ?
P2 O6 1.664(9) . ?
P2 Cs1 4.143(3) 3 ?
P2 Cs1 4.193(3) 2_655 ?
O1 B1 1.456(7) 2_654 ?
O1 Cs1 3.651(4) 4_544 ?
O2 B1 1.471(7) 2_655 ?
O3 Cs1 3.149(5) 4_545 ?
O3 Cs1 3.208(5) 4_544 ?
O3 H3 0.8400 . ?
O4 Cs1 3.444(4) 2_654 ?
O4 Cs1 3.556(4) 2_655 ?
O5 Cs1 3.304(5) 2_655 ?
O5 Cs1 3.361(5) 2_654 ?
O7 Cs1 3.291(16) 3 ?
O7' O6' 1.554(17) . ?
O7' Cs1 3.159(11) 4_644 ?
O8 Cs1 3.165(11) 3 ?
O8 H8A 0.8400 . ?
O6 O6' 1.057(16) . ?
O6 Cs1 3.125(11) 4_645 ?
O6 Cs1 3.421(12) 2_655 ?
O6' Cs1 3.272(9) 4_645 ?
O6' Cs1 3.398(9) 4_644 ?

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
O5 B1 O1 113.4(4) . 2_655 ?
O5 B1 O2 109.3(5) . 2_654 ?
O1 B1 O2 109.4(4) 2_655 2_654 ?
O5 B1 O4 104.0(4) . . ?
O1 B1 O4 112.1(4) 2_655 . ?
O2 B1 O4 108.3(4) 2_654 . ?
O5 B1 Cs1 65.5(3) . 2_654 ?
O1 B1 Cs1 178.9(4) 2_655 2_654 ?
O2 B1 Cs1 70.7(3) 2_654 2_654 ?
O4 B1 Cs1 68.8(3) . 2_654 ?
O6 Cs1 O3 107.4(2) 4_654 4_554 ?
O6 Cs1 O7' 43.2(3) 4_654 4_655 ?
O3 Cs1 O7' 133.1(3) 4_554 4_655 ?
O6 Cs1 O8 85.7(3) 4_654 3_455 ?
O3 Cs1 O8 91.12(17) 4_554 3_455 ?
O7' Cs1 O8 57.8(3) 4_655 3_455 ?
O6 Cs1 O3 146.4(3) 4_654 4 ?
O3 Cs1 O3 89.58(9) 4_554 4 ?
O7' Cs1 O3 104.3(3) 4_655 4 ?
O8 Cs1 O3 64.7(2) 3_455 4 ?
O6 Cs1 O6' 18.8(3) 4_654 4_654 ?
O3 Cs1 O6' 88.9(2) 4_554 4_654 ?
O7' Cs1 O6' 59.4(3) 4_655 4_654 ?
O8 Cs1 O6' 89.0(2) 3_455 4_654 ?
O3 Cs1 O6' 153.59(13) 4 4_654 ?
O6 Cs1 O7 72.5(3) 4_654 3_455 ?
O3 Cs1 O7 62.6(2) 4_554 3_455 ?
O7' Cs1 O7 72.3(4) 4_655 3_455 ?
O8 Cs1 O7 38.5(2) 3_455 3_455 ?
O3 Cs1 O7 91.2(2) 4 3_455 ?
O6' Cs1 O7 64.8(2) 4_654 3_455 ?
O6 Cs1 O5 97.3(3) 4_654 2_654 ?
O3 Cs1 O5 60.45(10) 4_554 2_654 ?
O7' Cs1 O5 138.0(3) 4_655 2_654 ?
O8 Cs1 O5 151.06(18) 3_455 2_654 ?
O3 Cs1 O5 116.37(10) 4 2_654 ?
O6' Cs1 O5 85.41(17) 4_654 2_654 ?
O7 Cs1 O5 115.1(2) 3_455 2_654 ?
O6 Cs1 O5 129.6(2) 4_654 2_655 ?
O3 Cs1 O5 116.43(11) 4_554 2_655 ?
O7' Cs1 O5 109.0(3) 4_655 2_655 ?
O8 Cs1 O5 115.7(2) 3_455 2_655 ?
O3 Cs1 O5 59.27(10) 4 2_655 ?
O6' Cs1 O5 142.66(14) 4_654 2_655 ?
O7 Cs1 O5 150.2(2) 3_455 2_655 ?
O5 Cs1 O5 84.44(8) 2_654 2_655 ?
O6 Cs1 O6' 66.2(3) 4_654 4_655 ?
O3 Cs1 O6' 154.20(13) 4_554 4_655 ?
O7' Cs1 O6' 27.1(3) 4_655 4_655 ?
O8 Cs1 O6' 63.98(18) 3_455 4_655 ?
O3 Cs1 O6' 85.7(2) 4 4_655 ?
O6' Cs1 O6' 84.32(14) 4_654 4_655 ?
O7 Cs1 O6' 92.1(3) 3_455 4_655 ?
O5 Cs1 O6' 143.06(13) 2_654 4_655 ?
O5 Cs1 O6' 82.58(17) 2_655 4_655 ?
O6 Cs1 O6 134.6(4) 4_654 2_654 ?
O3 Cs1 O6 43.6(2) 4_554 2_654 ?
O7' Cs1 O6 176.6(3) 4_655 2_654 ?
O8 Cs1 O6 121.0(2) 3_455 2_654 ?
O3 Cs1 O6 77.33(19) 4 2_654 ?
O6' Cs1 O6 117.9(3) 4_654 2_654 ?
O7 Cs1 O6 104.7(3) 3_455 2_654 ?
O5 Cs1 O6 41.39(17) 2_654 2_654 ?
O5 Cs1 O6 74.5(2) 2_655 2_654 ?
O6' Cs1 O6 156.2(3) 4_655 2_654 ?
O6 Cs1 O4 90.1(2) 4_654 2_655 ?
O3 Cs1 O4 149.79(9) 4_554 2_655 ?
O7' Cs1 O4 76.3(3) 4_655 2_655 ?
O8 Cs1 O4 115.08(18) 3_455 2_655 ?
O3 Cs1 O4 88.62(11) 4 2_655 ?
O6' Cs1 O4 105.52(15) 4_654 2_655 ?
O7 Cs1 O4 147.5(2) 3_455 2_655 ?
O5 Cs1 O4 93.74(9) 2_654 2_655 ?
O5 Cs1 O4 39.78(9) 2_655 2_655 ?
O6' Cs1 O4 55.54(13) 4_655 2_655 ?
O6 Cs1 O4 106.9(2) 2_654 2_655 ?
O3 P1 O1 109.8(3) . . ?
O3 P1 O2 115.2(3) . . ?
O1 P1 O2 106.2(2) . . ?
O3 P1 O4 108.6(2) . . ?
O1 P1 O4 108.5(3) . . ?
O2 P1 O4 108.5(2) . . ?
O3 P1 Cs1 46.3(2) . 4_544 ?
O1 P1 Cs1 64.09(15) . 4_544 ?
O2 P1 Cs1 121.18(16) . 4_544 ?
O4 P1 Cs1 130.05(16) . 4_544 ?
O6' P2 O8 115.8(5) . . ?
O6' P2 O5 116.0(3) . . ?
O8 P2 O5 113.8(4) . . ?
O6' P2 O7' 62.8(7) . . ?
O8 P2 O7' 133.7(8) . . ?
O5 P2 O7' 105.5(6) . . ?
O6' P2 O7 114.7(7) . . ?
O8 P2 O7 85.8(6) . . ?
O5 P2 O7 106.5(6) . . ?
O7' P2 O7 59.6(9) . . ?
O6' P2 O6 39.0(6) . . ?
O8 P2 O6 99.5(7) . . ?
O5 P2 O6 95.9(5) . . ?
O7' P2 O6 99.8(8) . . ?
O7 P2 O6 152.6(7) . . ?
O6' P2 Cs1 139.3(3) . 3 ?
O8 P2 Cs1 41.4(5) . 3 ?
O5 P2 Cs1 104.64(16) . 3 ?
O7' P2 Cs1 106.4(7) . 3 ?
O7 P2 Cs1 47.9(6) . 3 ?
O6 P2 Cs1 140.6(5) . 3 ?
O6' P2 Cs1 82.9(4) . 2_655 ?
O8 P2 Cs1 106.7(5) . 2_655 ?
O5 P2 Cs1 45.5(2) . 2_655 ?
O7' P2 Cs1 118.3(6) . 2_655 ?
O7 P2 Cs1 151.9(5) . 2_655 ?
O6 P2 Cs1 51.7(4) . 2_655 ?
Cs1 P2 Cs1 130.58(6) 3 2_655 ?
B1 O1 P1 134.8(4) 2_654 . ?
B1 O1 Cs1 118.4(3) 2_654 4_544 ?
P1 O1 Cs1 93.60(17) . 4_544 ?
B1 O2 P1 131.9(4) 2_655 . ?
B1 O2 Cs1 85.8(3) 2_655 . ?
P1 O2 Cs1 139.4(2) . . ?
P1 O3 Cs1 138.8(3) . 4_545 ?
P1 O3 Cs1 114.1(3) . 4_544 ?
Cs1 O3 Cs1 89.58(9) 4_545 4_544 ?
P1 O3 H3 109.5 . . ?
Cs1 O3 H3 96.4 4_545 . ?
Cs1 O3 H3 102.7 4_544 . ?
B1 O4 P1 128.7(3) . . ?
B1 O4 Cs1 87.5(3) . 2_654 ?
P1 O4 Cs1 116.8(2) . 2_654 ?
B1 O4 Cs1 99.0(3) . 2_655 ?
P1 O4 Cs1 128.2(2) . 2_655 ?
Cs1 O4 Cs1 79.54(7) 2_654 2_655 ?
B1 O5 P2 127.3(4) . . ?
B1 O5 Cs1 111.2(3) . 2_655 ?
P2 O5 Cs1 115.1(3) . 2_655 ?
B1 O5 Cs1 91.3(3) . 2_654 ?
P2 O5 Cs1 116.4(3) . 2_654 ?
Cs1 O5 Cs1 84.44(8) 2_655 2_654 ?
P2 O7 Cs1 110.9(7) . 3 ?
P2 O7' O6' 55.4(5) . . ?
P2 O7' Cs1 134.9(7) . 4_644 ?
O6' O7' Cs1 85.1(6) . 4_644 ?
P2 O8 Cs1 120.0(6) . 3 ?
P2 O8 H8A 109.5 . . ?
Cs1 O8 H8A 129.8 3 . ?
O6' O6 P2 58.9(5) . . ?
O6' O6 Cs1 88.5(8) . 4_645 ?
P2 O6 Cs1 125.4(6) . 4_645 ?
O6' O6 Cs1 137.7(10) . 2_655 ?
P2 O6 Cs1 105.9(5) . 2_655 ?
Cs1 O6 Cs1 125.8(3) 4_645 2_655 ?
O6 O6' P2 82.1(7) . . ?
O6 O6' O7' 139.1(8) . . ?
P2 O6' O7' 61.9(5) . . ?
O6 O6' Cs1 72.7(8) . 4_645 ?
P2 O6' Cs1 127.9(5) . 4_645 ?
O7' O6' Cs1 144.8(6) . 4_645 ?
O6 O6' Cs1 152.3(7) . 4_644 ?
P2 O6' Cs1 125.0(5) . 4_644 ?
O7' O6' Cs1 67.8(5) . 4_644 ?
Cs1 O6' Cs1 84.32(14) 4_645 4_644 ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        27.99
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.007
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.134
