# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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
_audit_block_doi                 10.25505/fiz.icsd.cc2c5gz0
_database_code_depnum_ccdc_archive 'CCDC 2180012'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D2QI01549H 2022
loop_
_audit_author_name
_audit_author_address
'Ruling Tang'
;YangZhou University
China
;
_audit_update_record             
;
2022-06-18 deposited with the CCDC.	2024-10-02 downloaded from the CCDC.
;
_audit_creation_date             2016-05-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba H4 O12 P4 Sc2, 2(H2 O)'
_chemical_formula_sum            'Ba H8 O14 P4 Sc2'
_chemical_formula_weight         583.20
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 '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'
Sc Sc 0.2519 0.3716 '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      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   9.5562(5)
_cell_length_b                   8.9948(5)
_cell_length_c                   9.6525(5)
_cell_angle_alpha                90
_cell_angle_beta                 119.419(2)
_cell_angle_gamma                90
_cell_volume                     722.70(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7158
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.115
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6893
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0597 before and 0.0531 after correction.
The Ratio of minimum to maximum transmission is 0.9245.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.680
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_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  0.0308
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10834
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.601
_diffrn_reflns_theta_min         2.264
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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         0.993
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                3130
_reflns_number_total             3302
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         0.689
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.083(18)
_refine_ls_extinction_coef       0.0052(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3302
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0239
_refine_ls_restrained_S_all      1.116
_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)+(0.0082P)²+0.5627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0460
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.917(18)
 0.083(18)
2. Fixed Uiso
 At 1.05771 times of:
  H14B of H14A
 At 1.5 times of:
  H2 of H1
3. Restrained distances
 O14-H14B
 0.8 with sigma of 0.02
 O13-H13A
 0.8 with sigma of 0.02
;
_atom_sites_solution_hydrogens   difmap
_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 0.37312(5) 0.51603(4) -0.03354(5) 0.02241(12) Uani 1 1 d . . . . .
Sc2 Sc 0.55660(12) 0.62558(11) 0.68550(12) 0.0086(2) Uani 1 1 d . . . . .
Sc1 Sc 0.56739(12) 0.87621(11) 0.20574(12) 0.0089(2) Uani 1 1 d . . . . .
P3 P 0.77215(18) 0.64772(18) 1.09813(18) 0.0122(3) Uani 1 1 d . . . . .
P1 P 0.89811(18) 1.08981(17) 0.29038(18) 0.0129(3) Uani 1 1 d . . . . .
P2 P 0.75506(18) 0.89914(18) 0.61483(18) 0.0138(3) Uani 1 1 d . . . . .
P4 P 0.31138(18) 0.66301(17) 0.27664(17) 0.0121(3) Uani 1 1 d . . . . .
O5 O 0.3868(5) 0.7338(4) 0.1872(5) 0.0154(9) Uani 1 1 d . . . . .
O9 O 0.6825(5) 0.6772(5) 1.1906(5) 0.0137(9) Uani 1 1 d . . . . .
O12 O 0.8978(6) 1.2191(6) 0.1895(5) 0.0315(12) Uani 1 1 d . . . . .
O1 O 0.9339(5) 0.9385(5) 0.7014(5) 0.0184(10) Uani 1 1 d . . . . .
O4 O 0.4341(5) 0.6151(5) 0.4420(5) 0.0216(10) Uani 1 1 d . . . . .
O7 O 0.6559(5) 0.6005(5) 0.9309(5) 0.0164(9) Uani 1 1 d . . . . .
O11 O 0.7385(6) 1.0108(5) 0.2044(5) 0.0199(10) Uani 1 1 d . . . . .
O2 O 0.7012(5) 0.8453(5) 0.4468(5) 0.0260(11) Uani 1 1 d . . . . .
O10 O 0.9409(5) 1.1399(5) 0.4565(5) 0.0231(11) Uani 1 1 d . . . . .
O8 O 0.9005(5) 0.5351(5) 1.1893(5) 0.0278(12) Uani 1 1 d . . . . .
O6 O 0.2099(6) 0.5337(5) 0.1766(5) 0.0282(12) Uani 1 1 d . . . . .
O14 O 0.0573(6) 0.6248(6) -0.1972(7) 0.0329(13) Uani 1 1 d D . . . .
O3 O 0.7176(6) 0.7879(5) 0.7078(5) 0.0320(12) Uani 1 1 d . . . . .
O13 O 0.5526(8) 0.2708(7) -0.0009(8) 0.0415(15) Uani 1 1 d D . . . .
H1 H 1.008(7) 0.998(6) 0.284(7) 0.004(15) Uiso 1 1 d . . . . .
H2 H 0.677(8) 1.017(6) 0.591(8) 0.007 Uiso 1 1 d R . . . .
H4 H 0.228(7) 0.772(6) 0.300(7) 0.010(15) Uiso 1 1 d . . . . .
H3 H 0.829(7) 0.765(7) 1.089(7) 0.018(17) Uiso 1 1 d . . . . .
H14A H -0.005(10) 0.608(9) -0.164(10) 0.03(3) Uiso 1 1 d . . . . .
H14B H 0.049(10) 0.714(4) -0.189(10) 0.032 Uiso 1 1 d DR . . . .
H13A H 0.647(4) 0.271(14) 0.035(13) 0.10(5) Uiso 1 1 d D . . . .
H13B H 0.556(13) 0.216(12) 0.069(13) 0.07(4) Uiso 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
Ba1 O5 2.850(4) . ?
Sc2 Ba1 4.0089(12) 1_556 ?
Sc2 O12 2.077(4) 2_475 ?
Sc2 O4 2.049(4) . ?
Sc2 O7 2.086(4) . ?
Sc2 O8 2.090(4) 2_464 ?
Sc2 O6 2.080(4) 2_565 ?
Sc2 O3 2.054(4) . ?
Sc1 O5 2.084(4) . ?
Sc1 O9 2.143(4) 1_554 ?
Sc1 O1 2.087(4) 2_474 ?
Sc1 O11 2.040(4) . ?
Sc1 O2 2.051(4) . ?
Sc1 O10 2.101(4) 2_474 ?
P3 Ba1 3.5172(16) 2_566 ?
P3 Ba1 3.5774(17) 1_556 ?
P3 O9 1.534(4) . ?
P3 O7 1.503(4) . ?
P3 O8 1.498(4) . ?
P1 O12 1.516(5) . ?
P1 O11 1.509(5) . ?
P1 O10 1.516(4) . ?
P2 O1 1.530(5) . ?
P2 O2 1.520(5) . ?
P2 O3 1.500(5) . ?
P4 O5 1.511(4) . ?
P4 O4 1.507(4) . ?
P4 O6 1.519(5) . ?
O9 Ba1 2.944(4) 2_566 ?
O9 Ba1 3.039(4) 1_556 ?
O9 Sc1 2.143(4) 1_556 ?
O12 Sc2 2.077(4) 2_574 ?
O1 Sc1 2.087(4) 2_575 ?
O7 Ba1 2.985(4) 1_556 ?
O10 Ba1 3.173(5) 2_575 ?
O10 Sc1 2.101(4) 2_575 ?
O8 Ba1 2.850(5) 2_566 ?
O8 Sc2 2.090(4) 2_565 ?
O6 Sc2 2.080(4) 2_464 ?
O14 Ba1 3.103(6) 2_464 ?

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
O12 Sc2 Ba1 65.57(15) 2_475 1_556 ?
O12 Sc2 O7 88.90(17) 2_475 . ?
O12 Sc2 O8 86.0(2) 2_475 2_464 ?
O12 Sc2 O6 178.3(2) 2_475 2_565 ?
O4 Sc2 Ba1 124.85(13) . 1_556 ?
O4 Sc2 O12 92.36(18) . 2_475 ?
O4 Sc2 O7 169.11(18) . . ?
O4 Sc2 O8 88.73(18) . 2_464 ?
O4 Sc2 O6 86.45(18) . 2_565 ?
O4 Sc2 O3 97.42(18) . . ?
O7 Sc2 Ba1 46.51(12) . 1_556 ?
O7 Sc2 O8 80.57(17) . 2_464 ?
O8 Sc2 Ba1 42.70(13) 2_464 1_556 ?
O6 Sc2 Ba1 114.16(15) 2_565 1_556 ?
O6 Sc2 O7 92.03(17) 2_565 . ?
O6 Sc2 O8 92.7(2) 2_565 2_464 ?
O3 Sc2 Ba1 131.13(14) . 1_556 ?
O3 Sc2 O12 92.1(2) . 2_475 ?
O3 Sc2 O7 93.34(18) . . ?
O3 Sc2 O8 173.64(19) . 2_464 ?
O3 Sc2 O6 89.3(2) . 2_565 ?
O5 Sc1 O9 84.94(17) . 1_554 ?
O5 Sc1 O1 90.99(17) . 2_474 ?
O5 Sc1 O10 82.70(17) . 2_474 ?
O1 Sc1 O9 174.20(17) 2_474 1_554 ?
O1 Sc1 O10 91.71(17) 2_474 2_474 ?
O11 Sc1 O5 175.11(17) . . ?
O11 Sc1 O9 93.17(18) . 1_554 ?
O11 Sc1 O1 90.56(19) . 2_474 ?
O11 Sc1 O2 91.86(18) . . ?
O11 Sc1 O10 92.62(17) . 2_474 ?
O2 Sc1 O5 92.46(17) . . ?
O2 Sc1 O9 84.80(19) . 1_554 ?
O2 Sc1 O1 99.52(19) . 2_474 ?
O2 Sc1 O10 167.86(19) . 2_474 ?
O10 Sc1 O9 83.69(16) 2_474 1_554 ?
Ba1 P3 Ba1 86.32(4) 2_566 1_556 ?
O9 P3 Ba1 55.84(15) . 2_566 ?
O9 P3 Ba1 57.39(17) . 1_556 ?
O7 P3 Ba1 131.20(18) . 2_566 ?
O7 P3 Ba1 55.15(17) . 1_556 ?
O7 P3 O9 110.2(2) . . ?
O8 P3 Ba1 51.99(19) . 2_566 ?
O8 P3 Ba1 114.0(2) . 1_556 ?
O8 P3 O9 107.8(3) . . ?
O8 P3 O7 113.6(3) . . ?
O11 P1 O12 109.0(3) . . ?
O11 P1 O10 113.4(3) . . ?
O10 P1 O12 111.5(3) . . ?
O2 P2 O1 111.0(3) . . ?
O3 P2 O1 111.0(3) . . ?
O3 P2 O2 111.8(3) . . ?
O5 P4 O6 107.1(2) . . ?
O4 P4 O5 112.6(2) . . ?
O4 P4 O6 112.1(3) . . ?
Sc1 O5 Ba1 102.64(16) . . ?
P4 O5 Ba1 106.1(2) . . ?
P4 O5 Sc1 144.8(3) . . ?
Ba1 O9 Ba1 108.40(13) 2_566 1_556 ?
Sc1 O9 Ba1 95.44(14) 1_556 1_556 ?
Sc1 O9 Ba1 122.80(16) 1_556 2_566 ?
P3 O9 Ba1 98.62(18) . 2_566 ?
P3 O9 Ba1 97.45(19) . 1_556 ?
P3 O9 Sc1 129.5(2) . 1_556 ?
P1 O12 Sc2 139.2(3) . 2_574 ?
P2 O1 Sc1 134.7(3) . 2_575 ?
P4 O4 Sc2 155.6(3) . . ?
Sc2 O7 Ba1 103.02(15) . 1_556 ?
P3 O7 Ba1 100.45(19) . 1_556 ?
P3 O7 Sc2 150.8(3) . . ?
P1 O11 Sc1 150.8(3) . . ?
P2 O2 Sc1 149.7(3) . . ?
Sc1 O10 Ba1 92.51(15) 2_575 2_575 ?
P1 O10 Ba1 111.6(2) . 2_575 ?
P1 O10 Sc1 153.6(3) . 2_575 ?
Sc2 O8 Ba1 107.47(18) 2_565 2_566 ?
P3 O8 Ba1 103.5(2) . 2_566 ?
P3 O8 Sc2 147.4(3) . 2_565 ?
P4 O6 Sc2 138.1(3) . 2_464 ?
P2 O3 Sc2 143.0(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.917(18)
2 0.083(18)

