# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_jys_200926_0m
_database_code_depnum_ccdc_archive 'CCDC 2062082'
loop_
_audit_author_name
_audit_author_address
'Yansong Jiang'
;Jilin University
China
;
_audit_update_record             
;
2021-02-09 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_jys_200926_0m       
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.956 Why?
RESPONSE: The crystal data is not good enough.
;
_vrf_PLAT417_jys_200926_0m       
;
PROBLEM: Short Inter D-H..H-D       H00B     ..H00H     .       1.87 Ang.
RESPONSE: Probably due to the vibration of water molecules. 
;
_vrf_PLAT417_jys_200926_0m_2     
;
PROBLEM: Short Inter D-H..H-D       H00J     ..H00K     .       2.07 Ang.
RESPONSE: Probably due to the vibration of water molecules. 
;
_vrf_PLAT420_jys_200926_0m       
;
PROBLEM: D-H Without Acceptor       O00A     --H00D     .     Please Check
RESPONSE:  Position optimised to match electron density map.  Acceptor could be the solvent molecule that is not included in the model.
;
_vrf_PLAT420_jys_200926_0m_2     
;
PROBLEM: D-H Without Acceptor       O00E     --H00H     .     Please Check
RESPONSE: Position optimised to match electron density map.  Acceptor could be the solvent molecule that is not included in the model.
;
_vrf_PLAT420_jys_200926_0m_3     
;
PROBLEM: D-H Without Acceptor       O00F     --H00I     .     Please Check
RESPONSE: Position optimised to match electron density map.  Acceptor could be the solvent molecule that is not included in the model.
;
_vrf_PLAT420_jys_200926_0m_4     
;
PROBLEM: D-H Without Acceptor       O00G     --H00L     .     Please Check
RESPONSE: Position optimised to match electron density map.  Acceptor could be the solvent molecule that is not included in the model.
;
# Added during the CSD deposition process: Tuesday 09 February 2021 04:28 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C3 H12 O12 Sc'
_chemical_formula_weight         285.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Sc Sc 0.2519 0.3716 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8876(5)
_cell_length_b                   8.3604(6)
_cell_length_c                   9.6680(7)
_cell_angle_alpha                65.082(2)
_cell_angle_beta                 76.419(2)
_cell_angle_gamma                73.429(2)
_cell_volume                     549.34(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5795
_cell_measurement_theta_min      2.343
_cell_measurement_theta_max      25.439

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_F_000             294.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.725
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  BrukerD8venture
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5795
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.343
_diffrn_reflns_theta_max         25.439
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.956
_reflns_number_total             2034
_reflns_number_gt                1767
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0708P)²+0.6907P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1940
_refine_ls_number_parameters     147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1369
_refine_ls_wR_factor_gt          0.1319
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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_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
Sc01 Sc 0.72100(6) 0.38901(6) 0.25022(5) 0.0187(2) Uani 1 1 d . . . . .
O002 O 1.0014(3) 0.7102(3) -0.1464(2) 0.0249(5) Uani 1 1 d . . . . .
O003 O 0.8113(3) 0.6261(3) 0.0706(2) 0.0266(5) Uani 1 1 d . . . . .
O004 O 0.5278(3) 0.3048(3) 0.4675(2) 0.0243(5) Uani 1 1 d . . . . .
O005 O 0.3590(3) 0.3906(3) 0.6565(2) 0.0256(5) Uani 1 1 d . . . . .
O006 O 0.2888(3) 0.6339(3) -0.0166(2) 0.0311(5) Uani 1 1 d . . . . .
O007 O 0.4560(3) 0.5260(3) 0.1744(2) 0.0283(5) Uani 1 1 d . . . . .
O008 O 0.7086(3) 0.1158(3) 0.3061(2) 0.0317(5) Uani 1 1 d . . . . .
H00A H 0.7430 0.0477 0.3948 0.047 Uiso 1 1 d R U . . .
H00B H 0.7854 0.0737 0.2437 0.047 Uiso 1 1 d R U . . .
O009 O 0.7252(3) 0.8504(3) 0.5954(3) 0.0406(6) Uani 1 1 d G . . . .
H00E H 0.6848 0.8813 0.6721 0.061 Uiso 1 1 d G U . . .
H00F H 0.6481 0.7986 0.5933 0.061 Uiso 1 1 d G U . . .
O00A O 0.9029(3) 0.2938(4) 0.4193(3) 0.0426(6) Uani 1 1 d . . . . .
H00C H 1.0098 0.2894 0.3742 0.064 Uiso 1 1 d R U . . .
H00D H 0.8997 0.1847 0.4781 0.064 Uiso 1 1 d R U . . .
C00B C 0.9467(3) 0.5970(4) -0.0227(3) 0.0206(6) Uani 1 1 d . . . . .
C00C C 0.4252(4) 0.5472(4) 0.0450(3) 0.0236(6) Uani 1 1 d . . . . .
C00D C 0.4665(3) 0.4115(3) 0.5364(3) 0.0192(6) Uani 1 1 d . . . . .
O00E O 0.8916(5) -0.0896(4) 0.1417(3) 0.0684(9) Uani 1 1 d G . . . .
H00G H 0.9352 -0.1850 0.1231 0.103 Uiso 1 1 d G U . . .
H00H H 0.7850 -0.0484 0.1207 0.103 Uiso 1 1 d G U . . .
O00F O 0.8016(4) 0.2323(4) 0.7185(3) 0.0702(10) Uani 1 1 d G . . . .
H00I H 0.8369 0.3309 0.6822 0.105 Uiso 1 1 d G U . . .
H00J H 0.8878 0.1531 0.7621 0.105 Uiso 1 1 d G U . . .
O00G O 0.6015(5) -0.0429(5) 0.8542(3) 0.1031(14) Uani 1 1 d G . . . .
H00K H 0.6883 0.0095 0.8289 0.155 Uiso 1 1 d G U . . .
H00L H 0.5098 0.0370 0.8638 0.155 Uiso 1 1 d G 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
Sc01 O008 2.140(2) . ?
Sc01 O00A 2.172(2) . ?
Sc01 O003 2.186(2) . ?
Sc01 O007 2.206(2) . ?
Sc01 O005 2.2531(19) 2_666 ?
Sc01 O004 2.2567(19) . ?
Sc01 O002 2.2631(19) 2_765 ?
Sc01 O006 2.366(2) 2_665 ?
O002 C00B 1.245(3) . ?
O002 Sc01 2.2632(19) 2_765 ?
O003 C00B 1.264(3) . ?
O004 C00D 1.255(3) . ?
O005 C00D 1.244(3) . ?
O005 Sc01 2.2531(19) 2_666 ?
O006 C00C 1.236(4) . ?
O006 Sc01 2.366(2) 2_665 ?
O007 C00C 1.260(3) . ?
C00B C00B 1.525(5) 2_765 ?
C00C C00C 1.528(5) 2_665 ?
C00D C00D 1.536(5) 2_666 ?

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
O008 Sc01 O00A 89.52(10) . . ?
O008 Sc01 O003 144.38(8) . . ?
O00A Sc01 O003 103.51(10) . . ?
O008 Sc01 O007 99.27(9) . . ?
O00A Sc01 O007 150.76(8) . . ?
O003 Sc01 O007 85.41(8) . . ?
O008 Sc01 O005 142.95(8) . 2_666 ?
O00A Sc01 O005 77.86(9) . 2_666 ?
O003 Sc01 O005 72.67(7) . 2_666 ?
O007 Sc01 O005 78.45(8) . 2_666 ?
O008 Sc01 O004 72.16(7) . . ?
O00A Sc01 O004 80.61(8) . . ?
O003 Sc01 O004 142.08(7) . . ?
O007 Sc01 O004 75.78(8) . . ?
O005 Sc01 O004 71.48(7) 2_666 . ?
O008 Sc01 O002 80.35(8) . 2_765 ?
O00A Sc01 O002 71.09(8) . 2_765 ?
O003 Sc01 O002 73.12(7) . 2_765 ?
O007 Sc01 O002 137.73(7) . 2_765 ?
O005 Sc01 O002 125.97(7) 2_666 2_765 ?
O004 Sc01 O002 140.43(8) . 2_765 ?
O008 Sc01 O006 73.35(8) . 2_665 ?
O00A Sc01 O006 138.97(8) . 2_665 ?
O003 Sc01 O006 75.29(8) . 2_665 ?
O007 Sc01 O006 70.07(7) . 2_665 ?
O005 Sc01 O006 136.32(8) 2_666 2_665 ?
O004 Sc01 O006 125.80(7) . 2_665 ?
O002 Sc01 O006 69.44(7) 2_765 2_665 ?
C00B O002 Sc01 114.10(17) . 2_765 ?
C00B O003 Sc01 116.60(17) . . ?
C00D O004 Sc01 118.09(17) . . ?
C00D O005 Sc01 118.30(17) . 2_666 ?
C00C O006 Sc01 115.76(18) . 2_665 ?
C00C O007 Sc01 121.21(18) . . ?
O002 C00B O003 126.6(3) . . ?
O002 C00B C00B 117.2(3) . 2_765 ?
O003 C00B C00B 116.1(3) . 2_765 ?
O006 C00C O007 127.7(3) . . ?
O006 C00C C00C 116.7(3) . 2_665 ?
O007 C00C C00C 115.5(3) . 2_665 ?
O005 C00D O004 127.9(2) . . ?
O005 C00D C00D 116.4(3) . 2_666 ?
O004 C00D C00D 115.7(3) . 2_666 ?

_refine_diff_density_max         0.944
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.082



