# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2217231'
loop_
_audit_author_name
_audit_author_address
'Marta E. G. Mosquera'
;University of Alcala
Spain
;
_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2022-12-21 downloaded from the CCDC.
;

_audit_creation_date             2022-11-03T12:32:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C6  H12  O6  Al1  S1'
_chemical_formula_sum            'C12 H21 Al O4 S'
_chemical_formula_weight         288.33

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_as_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'
'-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                   14.2726(17)
_cell_length_b                   12.0903(17)
_cell_length_c                   17.953(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3098.0(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    179
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      19.28
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.39
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 4 1 0.227
-3 -7 -4 0.344
-2 -1 9 0.122
2 1 -9 0.198
-2 0 -1 0.183
4 2 3 0.129
3 -9 1 0.278
9 -11 8 0.168


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#


_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_T_max  0.894





#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      0.01
_diffrn_orient_matrix_ub_12      0
_diffrn_orient_matrix_ub_13      0
_diffrn_orient_matrix_ub_21      0
_diffrn_orient_matrix_ub_22      0.01
_diffrn_orient_matrix_ub_23      0
_diffrn_orient_matrix_ub_31      0
_diffrn_orient_matrix_ub_32      0
_diffrn_orient_matrix_ub_33      0.01
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_number            12768
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_theta_min         3.166
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_Friedel_coverage         0
_reflns_number_total             3533
_reflns_number_gt                2125
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_reflns_reduction_process 
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0789P)²+0.6282P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3533
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1529
_refine_ls_wR_factor_gt          0.1319
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.069

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
S1 S 0.05269(5) 0.81859(6) 0.15985(4) 0.0384(2) Uani 1 1 d . . . . .
Al1 Al -0.14368(5) 0.88292(7) 0.14275(4) 0.0338(2) Uani 1 1 d . . . . .
O1 O -0.04167(11) 0.78570(14) 0.12529(10) 0.0340(4) Uani 1 1 d . . . . .
O2 O -0.12775(14) 0.8695(2) 0.24028(10) 0.0530(6) Uani 1 1 d . . . . .
O11 O -0.06045(14) 0.8404(2) 0.37619(11) 0.0556(6) Uani 1 1 d . . . . .
C5 C -0.16969(19) 0.9219(2) 0.29693(14) 0.0381(6) Uani 1 1 d . . . . .
C6 C -0.1365(2) 0.9078(2) 0.36955(16) 0.0416(7) Uani 1 1 d . . . . .
C1 C -0.2468(2) 0.8023(3) 0.09599(17) 0.0505(8) Uani 1 1 d . . . . .
H1A H -0.247185 0.817028 0.043447 0.076 Uiso 1 1 calc R U . . .
H1B H -0.238772 0.724391 0.104178 0.076 Uiso 1 1 calc R U . . .
H1C H -0.305153 0.825819 0.11738 0.076 Uiso 1 1 calc R U . . .
C10 C -0.24743(19) 0.9889(2) 0.28515(15) 0.0405(6) Uani 1 1 d . . . . .
O12 O -0.27282(15) 0.9939(2) 0.21152(12) 0.0643(7) Uani 1 1 d . . . . .
C2 C -0.0982(2) 1.0220(2) 0.09965(17) 0.0489(7) Uani 1 1 d . . . . .
H2A H -0.109599 1.022049 0.046954 0.073 Uiso 1 1 calc R U . . .
H2B H -0.130459 1.083013 0.122216 0.073 Uiso 1 1 calc R U . . .
H2C H -0.032116 1.028877 0.108675 0.073 Uiso 1 1 calc R U . . .
C9 C -0.2926(2) 1.0423(2) 0.34308(19) 0.0497(8) Uani 1 1 d . . . . .
H9 H -0.344189 1.087432 0.334308 0.06 Uiso 1 1 calc R U . . .
C4 C 0.1344(2) 0.7705(3) 0.09320(19) 0.0545(9) Uani 1 1 d . . . . .
H4A H 0.196796 0.787242 0.109714 0.082 Uiso 1 1 calc R U . . .
H4B H 0.127781 0.691972 0.087393 0.082 Uiso 1 1 calc R U . . .
H4C H 0.123005 0.806252 0.046313 0.082 Uiso 1 1 calc R U . . .
C7 C -0.1818(2) 0.9613(3) 0.42800(17) 0.0561(8) Uani 1 1 d . . . . .
H7 H -0.15992 0.952821 0.476475 0.067 Uiso 1 1 calc R U . . .
C12 C -0.3559(2) 1.0509(3) 0.1920(2) 0.0721(11) Uani 1 1 d . . . . .
H12A H -0.364601 1.047529 0.13904 0.108 Uiso 1 1 calc R U . . .
H12B H -0.40837 1.017118 0.216466 0.108 Uiso 1 1 calc R U . . .
H12C H -0.350912 1.126782 0.207289 0.108 Uiso 1 1 calc R U . . .
C3 C 0.0712(3) 0.7214(3) 0.2321(2) 0.0664(10) Uani 1 1 d . . . . .
H3A H 0.129553 0.737014 0.25646 0.1 Uiso 1 1 calc R U . . .
H3B H 0.020974 0.726337 0.267508 0.1 Uiso 1 1 calc R U . . .
H3C H 0.073013 0.648213 0.211424 0.1 Uiso 1 1 calc R U . . .
C8 C -0.2587(2) 1.0266(3) 0.41417(18) 0.0588(9) Uani 1 1 d . . . . .
H8 H -0.288725 1.061092 0.45387 0.071 Uiso 1 1 calc R U . . .
C11 C -0.0271(3) 0.8170(4) 0.44904(19) 0.0779(12) Uani 1 1 d . . . . .
H11A H 0.026327 0.768953 0.445949 0.117 Uiso 1 1 calc R U . . .
H11B H -0.009386 0.884741 0.473124 0.117 Uiso 1 1 calc R U . . .
H11C H -0.075639 0.781507 0.47729 0.117 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
S1 O1 1.5352(17) . ?
S1 C3 1.769(4) . ?
S1 C4 1.769(3) . ?
Al1 O2 1.773(2) . ?
Al1 O1 1.8973(18) . ?
Al1 C1 1.955(3) . ?
Al1 C2 1.961(3) . ?
O2 C5 1.340(3) . ?
O11 C6 1.363(4) . ?
O11 C11 1.420(4) . ?
C5 C6 1.397(4) . ?
C5 C10 1.390(4) . ?
C6 C7 1.391(4) . ?
C10 C9 1.383(4) . ?
C10 O12 1.372(3) . ?
O12 C12 1.415(3) . ?
C9 C8 1.378(5) . ?
C7 C8 1.376(5) . ?

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
O1 S1 C3 104.77(15) . . ?
O1 S1 C4 102.70(12) . . ?
C3 S1 C4 100.33(18) . . ?
O2 Al1 O1 90.45(9) . . ?
O2 Al1 C1 118.35(13) . . ?
O1 Al1 C1 101.41(11) . . ?
O2 Al1 C2 115.20(13) . . ?
O1 Al1 C2 102.21(11) . . ?
C1 Al1 C2 120.50(14) . . ?
S1 O1 Al1 116.48(10) . . ?
C5 O2 Al1 130.47(18) . . ?
C6 O11 C11 117.8(3) . . ?
O2 C5 C6 120.0(3) . . ?
O2 C5 C10 121.1(2) . . ?
C6 C5 C10 118.9(3) . . ?
O11 C6 C5 115.1(2) . . ?
O11 C6 C7 125.6(3) . . ?
C5 C6 C7 119.3(3) . . ?
C9 C10 O12 125.5(3) . . ?
C9 C10 C5 122.0(3) . . ?
O12 C10 C5 112.5(2) . . ?
C10 O12 C12 118.7(3) . . ?
C10 C9 C8 118.0(3) . . ?
C6 C7 C8 120.1(3) . . ?
C9 C8 C7 121.7(3) . . ?


# END of CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
