# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_zl-li_autored
_database_code_depnum_ccdc_archive 'CCDC 2242833'
loop_
_audit_author_name
_audit_author_address
'Geng Zilong'
;Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2023-10-03 downloaded from the CCDC.
;
_audit_creation_date             2023-02-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'H4 Li O10 S2 Sc'
_chemical_formula_sum            'H4 Li O10 S2 Sc'
_chemical_formula_weight         280.05
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Li Sc O N S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0011 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.3700 1.2039 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.17110(10)
_cell_length_b                   8.62070(10)
_cell_length_c                   18.5151(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     825.38(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6566
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      59.8720
_cell_measurement_theta_min      4.1410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.584
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.98a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       slice
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6104
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        52.019
_diffrn_reflns_theta_max         52.019
_diffrn_reflns_theta_min         4.152
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00 106.00   0.50    0.05    --   76.11 -19.00   0.00  202
  2  ω     40.00 104.00   0.50    0.05    --   76.11 -77.00  30.00  128
  3  ω     51.00 142.00   0.50    0.05    --   76.11  19.00-150.00  182
  4  ω    102.00 149.00   0.50    0.05    --   76.11 125.00  90.00   94
  5  ω     23.00  63.00   0.50    0.05    --   76.11 -99.00  30.00   80
  6  ω     86.00 111.00   0.50    0.05    --   76.11-125.00-150.00   50
  7  ω     23.00  87.00   0.50    0.05    --   76.11-125.00  30.00  128
  8  ω     69.00  98.00   0.50    0.05    --   76.11 -99.00  30.00   58
  9  ω    -68.00  16.00   0.50    0.05    --   -0.94 -57.00-180.00  168
 10  ω    -65.00 -34.00   0.50    0.05    --   -0.94 -57.00 -90.00   62
 11  ω    -30.00   3.00   0.50    0.05    --   -0.94 -57.00 -90.00   66
 12  ω     -8.00  33.00   0.50    0.05    --   -0.94 -99.00  60.00   82
 13  ω   -150.00-104.00   0.50    0.05    --  -77.99-125.00 150.00   92
 14  ω    -71.00  -1.00   0.50    0.05    --  -77.99  38.00 -90.00  140
 15  ω    -63.00 -34.00   0.50    0.05    --  -77.99  38.00-150.00   58
 16  ω    -95.00 -37.00   0.50    0.05    --  -77.99  57.00-150.00  116
 17  ω    -48.00 -23.00   0.50    0.05    --  -77.99 125.00-120.00   50
 18  ω    -56.00 -31.00   0.50    0.05    --  -77.99 125.00-150.00   50
 19  ω   -111.00 -58.00   0.50    0.05    --  -77.99 125.00-150.00  106
 20  ω   -101.00 -75.00   0.50    0.05    --  -77.99 125.00-120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0002093000
_diffrn_orient_matrix_UB_12      -0.1525462000
_diffrn_orient_matrix_UB_13      0.0136650000
_diffrn_orient_matrix_UB_21      -0.0565449000
_diffrn_orient_matrix_UB_22      -0.0286789000
_diffrn_orient_matrix_UB_23      -0.0693310000
_diffrn_orient_matrix_UB_31      0.2526943000
_diffrn_orient_matrix_UB_32      -0.0062662000
_diffrn_orient_matrix_UB_33      -0.0154789000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   GaK\a
_reflns_Friedel_coverage         0.644
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                1360
_reflns_number_total             1381
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.128(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1381
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0220
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0368P)²+0.4951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0598
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.872(19)
 0.128(19)
2. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(S2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Rotating group:
 O9(H1,H2), O10(H3,H4)
;
_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
Li1 Li 0.4518(12) 0.5526(8) 0.7094(3) 0.0124(13) Uani 1 1 d . . . . .
Sc1 Sc 0.24034(14) 0.50341(6) 0.47637(3) 0.00640(19) Uani 1 1 d . . . . .
S1 S 0.75063(18) 0.36817(9) 0.58180(4) 0.0069(2) Uani 1 1 d . . . . .
S2 S 0.23117(17) 0.80762(9) 0.59726(4) 0.0069(2) Uani 1 1 d . U . . .
O1 O 0.2295(5) 0.7087(3) 0.53273(12) 0.0106(5) Uani 1 1 d . . . . .
O2 O 0.4317(5) 0.9282(3) 0.58716(13) 0.0096(6) Uani 1 1 d . . . . .
O3 O -0.0221(4) 0.8880(3) 0.60209(14) 0.0084(5) Uani 1 1 d . . . . .
O4 O 0.2775(5) 0.7220(3) 0.66264(13) 0.0125(5) Uani 1 1 d . . . . .
O5 O 0.5681(5) 0.4285(3) 0.52747(14) 0.0124(6) Uani 1 1 d . . . . .
O6 O 1.0161(5) 0.4014(3) 0.55686(14) 0.0106(6) Uani 1 1 d . . . . .
O7 O 0.7196(5) 0.1981(3) 0.58659(12) 0.0101(5) Uani 1 1 d . . . . .
O8 O 0.7045(5) 0.4380(3) 0.65158(13) 0.0108(5) Uani 1 1 d . . . . .
O9 O 0.6713(5) 0.6230(3) 0.78576(15) 0.0151(6) Uani 1 1 d . . . . .
H1 H 0.703548 0.721788 0.780079 0.023 Uiso 1 1 d R U . . .
H2 H 0.589552 0.618006 0.827024 0.023 Uiso 1 1 d R U . . .
O10 O 0.1631(5) 0.4249(3) 0.74473(14) 0.0135(6) Uani 1 1 d . . . . .
H3 H 0.148219 0.435417 0.791511 0.020 Uiso 1 1 d R U . . .
H4 H 0.017160 0.460655 0.727627 0.020 Uiso 1 1 d R U . . .


_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
Li1 O4 1.922(7) . ?
Li1 O8 1.956(7) . ?
Li1 O9 1.912(7) . ?
Li1 O10 1.967(7) . ?
Sc1 O1 2.056(2) . ?
Sc1 O2 2.069(3) 4_466 ?
Sc1 O3 2.121(3) 4_566 ?
Sc1 O5 2.046(3) . ?
Sc1 O6 2.083(3) 1_455 ?
Sc1 O7 2.095(2) 4_456 ?
S1 O5 1.474(3) . ?
S1 O6 1.477(3) . ?
S1 O7 1.477(2) . ?
S1 O8 1.445(2) . ?
S2 O1 1.468(2) . ?
S2 O2 1.480(3) . ?
S2 O3 1.484(2) . ?
S2 O4 1.438(2) . ?
O9 H1 0.8738 . ?
O9 H2 0.8744 . ?
O10 H3 0.8742 . ?
O10 H4 0.8746 . ?

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
O4 Li1 O8 116.8(3) . . ?
O4 Li1 O10 102.7(3) . . ?
O8 Li1 O10 114.0(3) . . ?
O9 Li1 O4 111.7(3) . . ?
O9 Li1 O8 99.7(3) . . ?
O9 Li1 O10 112.5(3) . . ?
O1 Sc1 O2 91.27(10) . 4_466 ?
O1 Sc1 O3 89.04(10) . 4_566 ?
O1 Sc1 O6 89.15(10) . 1_455 ?
O1 Sc1 O7 174.39(11) . 4_456 ?
O2 Sc1 O3 86.08(10) 4_466 4_566 ?
O2 Sc1 O6 95.61(10) 4_466 1_455 ?
O2 Sc1 O7 83.14(10) 4_466 4_456 ?
O5 Sc1 O1 93.42(11) . . ?
O5 Sc1 O2 172.87(11) . 4_466 ?
O5 Sc1 O3 88.63(10) . 4_566 ?
O5 Sc1 O6 89.83(11) . 1_455 ?
O5 Sc1 O7 92.18(10) . 4_456 ?
O6 Sc1 O3 177.56(10) 1_455 4_566 ?
O6 Sc1 O7 91.12(10) 1_455 4_456 ?
O7 Sc1 O3 90.84(10) 4_456 4_566 ?
O5 S1 O6 108.27(16) . . ?
O5 S1 O7 108.76(15) . . ?
O6 S1 O7 108.19(15) . . ?
O8 S1 O5 110.95(15) . . ?
O8 S1 O6 110.61(15) . . ?
O8 S1 O7 109.99(14) . . ?
O1 S2 O2 108.00(14) . . ?
O1 S2 O3 108.35(15) . . ?
O2 S2 O3 107.34(15) . . ?
O4 S2 O1 112.85(15) . . ?
O4 S2 O2 110.49(15) . . ?
O4 S2 O3 109.63(15) . . ?
S2 O1 Sc1 155.95(16) . . ?
S2 O2 Sc1 144.36(16) . 4_566 ?
S2 O3 Sc1 132.54(16) . 4_466 ?
S2 O4 Li1 147.9(3) . . ?
S1 O5 Sc1 163.21(18) . . ?
S1 O6 Sc1 145.40(17) . 1_655 ?
S1 O7 Sc1 141.62(14) . 4_556 ?
S1 O8 Li1 144.0(3) . . ?
Li1 O9 H1 109.5 . . ?
Li1 O9 H2 110.1 . . ?
H1 O9 H2 104.2 . . ?
Li1 O10 H3 109.8 . . ?
Li1 O10 H4 109.7 . . ?
H3 O10 H4 104.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 S2 O2 Sc1 -11.0(3) . . . 4_566 ?
O1 S2 O3 Sc1 -42.3(2) . . . 4_466 ?
O1 S2 O4 Li1 35.0(5) . . . . ?
O2 S2 O1 Sc1 128.1(4) . . . . ?
O2 S2 O3 Sc1 74.1(2) . . . 4_466 ?
O2 S2 O4 Li1 -86.0(5) . . . . ?
O3 S2 O1 Sc1 -115.9(4) . . . . ?
O3 S2 O2 Sc1 -127.6(3) . . . 4_566 ?
O3 S2 O4 Li1 155.9(5) . . . . ?
O4 S2 O1 Sc1 5.7(5) . . . . ?
O4 S2 O2 Sc1 112.9(3) . . . 4_566 ?
O4 S2 O3 Sc1 -165.82(18) . . . 4_466 ?
O5 S1 O6 Sc1 1.8(3) . . . 1_655 ?
O5 S1 O7 Sc1 58.6(3) . . . 4_556 ?
O5 S1 O8 Li1 18.0(5) . . . . ?
O6 S1 O5 Sc1 -164.6(6) . . . . ?
O6 S1 O7 Sc1 -58.8(3) . . . 4_556 ?
O6 S1 O8 Li1 138.1(4) . . . . ?
O7 S1 O5 Sc1 78.0(6) . . . . ?
O7 S1 O6 Sc1 119.5(3) . . . 1_655 ?
O7 S1 O8 Li1 -102.4(4) . . . . ?
O8 S1 O5 Sc1 -43.1(6) . . . . ?
O8 S1 O6 Sc1 -120.0(3) . . . 1_655 ?
O8 S1 O7 Sc1 -179.7(2) . . . 4_556 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.026
_oxdiff_exptl_absorpt_empirical_full_min 0.658
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.872(19)
2 0.128(19)

