# Supplementary Information (SI) for Environmental Science: Water Research & Technology.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_pa_2bt4ab_fs_autored
_database_code_depnum_ccdc_archive 'CCDC 2374118'
loop_
_audit_author_name
_audit_author_address
'Paresh N Patel'
;Uka Tarsadia University
India
;
_audit_update_record             
;
2024-07-29 deposited with the CCDC.	2025-06-12 downloaded from the CCDC.
;
_audit_creation_date             2024-07-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H16 O S'
_chemical_formula_sum            'C23 H16 O S'
_chemical_formula_weight         340.42
_chemical_melting_point          ?
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 0.0000 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'
S S 0.1246 0.1234 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.7179(9)
_cell_length_b                   5.4952(5)
_cell_length_c                   24.4339(18)
_cell_angle_alpha                90
_cell_angle_beta                 95.501(7)
_cell_angle_gamma                90
_cell_volume                     1699.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1398
_cell_measurement_temperature    100
_cell_measurement_theta_max      18.1420
_cell_measurement_theta_min      2.4380
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.908
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2223
_diffrn_reflns_av_unetI/netI     0.0992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30618
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.675
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.63  15.57   0.60   10.00    --  -12.98 -59.25  71.08  207
  2  φ    -25.73 158.47   0.60   10.00   9.42 -12.98 -31.50    --   307
  3  ω   -108.63  15.57   0.60   10.00    --  -12.98 -59.25-135.92  207
  4  ω   -108.63  15.57   0.60   10.00    --  -12.98 -59.25  20.08  207
  5  φ    -15.92 168.28   0.60   10.00  16.12 -12.98 -59.25    --   307
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0163615000
_diffrn_orient_matrix_UB_12      -0.0822322000
_diffrn_orient_matrix_UB_13      0.0214561000
_diffrn_orient_matrix_UB_21      -0.0169188000
_diffrn_orient_matrix_UB_22      -0.0994789000
_diffrn_orient_matrix_UB_23      -0.0171883000
_diffrn_orient_matrix_UB_31      0.0508699000
_diffrn_orient_matrix_UB_32      -0.0064566000
_diffrn_orient_matrix_UB_33      -0.0095847000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1455
_reflns_number_total             2990
_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       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection       
'PROGRAM:BIS V6.2.16/2021-10-22 && APEX4 2021.4-0                                '
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2990
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2141
_refine_ls_R_factor_gt           0.1381
_refine_ls_restrained_S_all      1.158
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3462
_refine_ls_wR_factor_ref         0.4062
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C00M(H00M), C00L(H00L), C00P(H00P), C00O(H00O), C009(H009),
 C00B(H00B), C00C(H00C), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G),
 C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K)
2.b Fitted hexagon refined as free rotating group:
 C005(C00N,C00M,C00L,C00P,C00O)
;
_atom_sites_solution_hydrogens   geom
_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
S001 S 0.79434(16) 0.6810(4) 0.52517(8) 0.0724(9) Uani 1 1 d . . . . .
O002 O 0.8586(4) -0.0558(11) 0.3822(2) 0.0756(16) Uani 1 1 d . . . . .
C003 C 0.7510(5) 0.1890(13) 0.3210(3) 0.0510(18) Uani 1 1 d . . . . .
C004 C 0.9249(5) 0.5451(13) 0.6091(3) 0.0540(18) Uani 1 1 d . . . . .
C005 C 0.5764(4) 0.2780(11) 0.16054(19) 0.059(2) Uani 1 1 d G . . . .
C00N C 0.5056(6) 0.4683(13) 0.1493(2) 0.148(6) Uani 1 1 d G . . . .
H00N H 0.494222 0.583316 0.177184 0.178 Uiso 1 1 calc R U . . .
C00M C 0.4515(5) 0.4902(14) 0.0974(3) 0.143(5) Uani 1 1 d G . . . .
H00M H 0.403102 0.620300 0.089730 0.172 Uiso 1 1 calc R U . . .
C00L C 0.4682(5) 0.3219(14) 0.0566(2) 0.085(3) Uani 1 1 d G . . . .
H00L H 0.431187 0.336950 0.021139 0.102 Uiso 1 1 calc R U . . .
C00P C 0.5390(8) 0.1316(15) 0.0678(3) 0.263(13) Uani 1 1 d G . . . .
H00P H 0.550392 0.016611 0.040002 0.316 Uiso 1 1 calc R U . . .
C00O C 0.5931(7) 0.1097(13) 0.1198(3) 0.236(11) Uani 1 1 d G . . . .
H00O H 0.641513 -0.020377 0.127456 0.283 Uiso 1 1 calc R U . . .
C006 C 0.8486(6) 0.7240(14) 0.5927(3) 0.0602(19) Uani 1 1 d . . . . .
C007 C 0.8110(6) 0.1365(14) 0.3754(3) 0.0568(19) Uani 1 1 d . . . . .
C008 C 0.6366(5) 0.2491(14) 0.2163(3) 0.0570(19) Uani 1 1 d . . . . .
C009 C 0.7586(5) 0.0267(13) 0.2783(3) 0.0580(19) Uani 1 1 d . . . . .
H009 H 0.804228 -0.109476 0.284497 0.070 Uiso 1 1 calc R U . . .
C00A C 0.8700(5) 0.4174(14) 0.5194(3) 0.059(2) Uani 1 1 d . . . . .
C00B C 0.9767(5) 0.5594(14) 0.6610(3) 0.061(2) Uani 1 1 d . . . . .
H00B H 1.028410 0.440657 0.672532 0.074 Uiso 1 1 calc R U . . .
C00C C 0.9329(6) 0.3714(14) 0.5657(3) 0.063(2) Uani 1 1 d . . . . .
H00C H 0.978993 0.235029 0.569455 0.075 Uiso 1 1 calc R U . . .
C00D C 0.8779(6) 0.9192(14) 0.6795(3) 0.064(2) Uani 1 1 d . . . . .
H00D H 0.862954 1.045684 0.704107 0.077 Uiso 1 1 calc R U . . .
C00E C 0.7043(5) 0.0513(14) 0.2277(3) 0.0581(19) Uani 1 1 d . . . . .
H00E H 0.712461 -0.066794 0.199986 0.070 Uiso 1 1 calc R U . . .
C00F C 0.6261(6) 0.4166(13) 0.2566(3) 0.062(2) Uani 1 1 d . . . . .
H00F H 0.579865 0.551207 0.249776 0.074 Uiso 1 1 calc R U . . .
C00G C 0.8087(6) 0.3126(14) 0.4216(3) 0.063(2) Uani 1 1 d . . . . .
H00G H 0.767048 0.455930 0.416735 0.075 Uiso 1 1 calc R U . . .
C00H C 0.9550(5) 0.7416(16) 0.6962(3) 0.063(2) Uani 1 1 d . . . . .
H00H H 0.991748 0.749286 0.731893 0.075 Uiso 1 1 calc R U . . .
C00I C 0.8258(5) 0.9099(15) 0.6292(3) 0.063(2) Uani 1 1 d . . . . .
H00I H 0.773592 1.028469 0.618352 0.076 Uiso 1 1 calc R U . . .
C00J C 0.8637(6) 0.2716(16) 0.4690(3) 0.067(2) Uani 1 1 d . . . . .
H00J H 0.905189 0.127587 0.470783 0.080 Uiso 1 1 calc R U . . .
C00K C 0.6849(6) 0.3896(14) 0.3095(3) 0.065(2) Uani 1 1 d . . . . .
H00K H 0.678818 0.509597 0.337060 0.078 Uiso 1 1 calc 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
S001 C006 1.742(8) . ?
S001 C00A 1.752(8) . ?
O002 C007 1.221(8) . ?
C003 C007 1.496(9) . ?
C003 C009 1.384(9) . ?
C003 C00K 1.398(10) . ?
C004 C006 1.412(10) . ?
C004 C00B 1.374(10) . ?
C004 C00C 1.437(10) . ?
C005 C00N 1.3900 . ?
C005 C00O 1.3900 . ?
C005 C008 1.505(8) . ?
C00N H00N 0.9500 . ?
C00N C00M 1.3900 . ?
C00M H00M 0.9500 . ?
C00M C00L 1.3900 . ?
C00L H00L 0.9500 . ?
C00L C00P 1.3900 . ?
C00P H00P 0.9500 . ?
C00P C00O 1.3900 . ?
C00O H00O 0.9500 . ?
C006 C00I 1.405(11) . ?
C007 C00G 1.489(11) . ?
C008 C00E 1.398(10) . ?
C008 C00F 1.365(10) . ?
C009 H009 0.9500 . ?
C009 C00E 1.364(10) . ?
C00A C00C 1.346(9) . ?
C00A C00J 1.466(11) . ?
C00B H00B 0.9500 . ?
C00B C00H 1.366(11) . ?
C00C H00C 0.9500 . ?
C00D H00D 0.9500 . ?
C00D C00H 1.416(11) . ?
C00D C00I 1.339(10) . ?
C00E H00E 0.9500 . ?
C00F H00F 0.9500 . ?
C00F C00K 1.438(10) . ?
C00G H00G 0.9500 . ?
C00G C00J 1.313(10) . ?
C00H H00H 0.9500 . ?
C00I H00I 0.9500 . ?
C00J H00J 0.9500 . ?
C00K H00K 0.9500 . ?

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
C006 S001 C00A 91.0(4) . . ?
C009 C003 C007 118.7(6) . . ?
C009 C003 C00K 116.2(7) . . ?
C00K C003 C007 125.1(7) . . ?
C006 C004 C00C 110.4(7) . . ?
C00B C004 C006 118.5(7) . . ?
C00B C004 C00C 131.1(7) . . ?
C00N C005 C00O 120.0 . . ?
C00N C005 C008 121.4(5) . . ?
C00O C005 C008 118.6(5) . . ?
C005 C00N H00N 120.0 . . ?
C00M C00N C005 120.0 . . ?
C00M C00N H00N 120.0 . . ?
C00N C00M H00M 120.0 . . ?
C00L C00M C00N 120.0 . . ?
C00L C00M H00M 120.0 . . ?
C00M C00L H00L 120.0 . . ?
C00M C00L C00P 120.0 . . ?
C00P C00L H00L 120.0 . . ?
C00L C00P H00P 120.0 . . ?
C00O C00P C00L 120.0 . . ?
C00O C00P H00P 120.0 . . ?
C005 C00O H00O 120.0 . . ?
C00P C00O C005 120.0 . . ?
C00P C00O H00O 120.0 . . ?
C004 C006 S001 111.9(6) . . ?
C00I C006 S001 127.8(6) . . ?
C00I C006 C004 120.2(7) . . ?
O002 C007 C003 119.4(7) . . ?
O002 C007 C00G 120.4(7) . . ?
C00G C007 C003 120.2(7) . . ?
C00E C008 C005 120.8(7) . . ?
C00F C008 C005 120.4(7) . . ?
C00F C008 C00E 118.8(7) . . ?
C003 C009 H009 118.2 . . ?
C00E C009 C003 123.6(7) . . ?
C00E C009 H009 118.2 . . ?
C00C C00A S001 112.0(6) . . ?
C00C C00A C00J 125.7(7) . . ?
C00J C00A S001 122.2(6) . . ?
C004 C00B H00B 119.5 . . ?
C00H C00B C004 121.0(7) . . ?
C00H C00B H00B 119.5 . . ?
C004 C00C H00C 122.7 . . ?
C00A C00C C004 114.6(7) . . ?
C00A C00C H00C 122.7 . . ?
C00H C00D H00D 119.8 . . ?
C00I C00D H00D 119.8 . . ?
C00I C00D C00H 120.4(7) . . ?
C008 C00E H00E 119.8 . . ?
C009 C00E C008 120.4(7) . . ?
C009 C00E H00E 119.8 . . ?
C008 C00F H00F 119.9 . . ?
C008 C00F C00K 120.1(7) . . ?
C00K C00F H00F 119.9 . . ?
C007 C00G H00G 119.7 . . ?
C00J C00G C007 120.6(8) . . ?
C00J C00G H00G 119.7 . . ?
C00B C00H C00D 120.0(7) . . ?
C00B C00H H00H 120.0 . . ?
C00D C00H H00H 120.0 . . ?
C006 C00I H00I 120.1 . . ?
C00D C00I C006 119.8(7) . . ?
C00D C00I H00I 120.1 . . ?
C00A C00J H00J 115.5 . . ?
C00G C00J C00A 129.0(8) . . ?
C00G C00J H00J 115.5 . . ?
C003 C00K C00F 120.8(7) . . ?
C003 C00K H00K 119.6 . . ?
C00F C00K H00K 119.6 . . ?

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
S001 C006 C00I C00D -177.9(6) . . . . ?
S001 C00A C00C C004 -0.1(8) . . . . ?
S001 C00A C00J C00G 3.2(11) . . . . ?
O002 C007 C00G C00J 4.8(11) . . . . ?
C003 C007 C00G C00J -177.9(6) . . . . ?
C003 C009 C00E C008 0.4(11) . . . . ?
C004 C006 C00I C00D 1.0(10) . . . . ?
C004 C00B C00H C00D 0.2(10) . . . . ?
C005 C00N C00M C00L 0.0 . . . . ?
C005 C008 C00E C009 179.9(6) . . . . ?
C005 C008 C00F C00K -179.1(6) . . . . ?
C00N C005 C00O C00P 0.0 . . . . ?
C00N C005 C008 C00E 177.3(6) . . . . ?
C00N C005 C008 C00F -2.8(9) . . . . ?
C00N C00M C00L C00P 0.0 . . . . ?
C00M C00L C00P C00O 0.0 . . . . ?
C00L C00P C00O C005 0.0 . . . . ?
C00O C005 C00N C00M 0.0 . . . . ?
C00O C005 C008 C00E -2.8(8) . . . . ?
C00O C005 C008 C00F 177.0(6) . . . . ?
C006 S001 C00A C00C -1.1(5) . . . . ?
C006 S001 C00A C00J 179.7(6) . . . . ?
C006 C004 C00B C00H 0.2(10) . . . . ?
C006 C004 C00C C00A 1.6(8) . . . . ?
C007 C003 C009 C00E 177.3(6) . . . . ?
C007 C003 C00K C00F -176.5(6) . . . . ?
C007 C00G C00J C00A -178.3(7) . . . . ?
C008 C005 C00N C00M 179.8(6) . . . . ?
C008 C005 C00O C00P -179.8(5) . . . . ?
C008 C00F C00K C003 -1.9(10) . . . . ?
C009 C003 C007 O002 -5.4(10) . . . . ?
C009 C003 C007 C00G 177.2(6) . . . . ?
C009 C003 C00K C00F 2.2(10) . . . . ?
C00A S001 C006 C004 2.0(5) . . . . ?
C00A S001 C006 C00I -179.0(7) . . . . ?
C00B C004 C006 S001 178.3(5) . . . . ?
C00B C004 C006 C00I -0.8(10) . . . . ?
C00B C004 C00C C00A -179.2(7) . . . . ?
C00C C004 C006 S001 -2.4(7) . . . . ?
C00C C004 C006 C00I 178.5(6) . . . . ?
C00C C004 C00B C00H -179.0(7) . . . . ?
C00C C00A C00J C00G -175.9(8) . . . . ?
C00E C008 C00F C00K 0.7(10) . . . . ?
C00F C008 C00E C009 0.0(10) . . . . ?
C00H C00D C00I C006 -0.6(10) . . . . ?
C00I C00D C00H C00B 0.0(10) . . . . ?
C00J C00A C00C C004 179.1(6) . . . . ?
C00K C003 C007 O002 173.2(7) . . . . ?
C00K C003 C007 C00G -4.2(10) . . . . ?
C00K C003 C009 C00E -1.5(10) . . . . ?

_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 4.731
_oxdiff_exptl_absorpt_empirical_full_min 0.418
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetic acid'
