The Role of Exciplex Charge-Transfer Character and Reorganization Energy in Steering Oxygen Quenching Pathways of Chromium(III) Excited States
Amer, Aya S.; Abdel-Shafi, Ayman; Alazaly, Ahmed M. M.; El-Jemni, Mahmoud A.; Hassan, Hamdy Hassanien; Abdel-Samad, Hesham Samir; Dalton Transactions  (2026) –; doi:10.1039/D6DT00398B

data_7720741
_publ_section_title
;
 The role of exciplex charge-transfer character and reorganization energy
 in steering oxygen-quenching pathways of chromium(III) excited states.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6373
_journal_page_last               6389
_journal_paper_doi               10.1039/d6dt00398b
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety
'C32 H24 Cr N6, 3(C F3 O3 S), C2 H3 N, C N0.5, 0.5(O)'
_chemical_formula_sum            'C38 H27 Cr F9 N7.5 O9.5 S3'
_chemical_formula_weight         1059.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-03-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-12-22 deposited with the CCDC.	2026-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                104.3938(6)
_cell_angle_beta                 93.7452(6)
_cell_angle_gamma                113.0060(8)
_cell_formula_units_Z            2
_cell_length_a                   10.32310(8)
_cell_length_b                   13.17947(11)
_cell_length_c                   19.03913(12)
_cell_measurement_reflns_used    58005
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.6040
_cell_measurement_theta_min      3.8480
_cell_volume                     2270.79(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     35.00 123.00   0.50    0.10    --   47.90  19.00  90.00  176
  2  \w     25.00 121.00   0.50    0.10    --   47.90  77.00 120.00  192
  3  \w     25.00 121.00   0.50    0.10    --   47.90  77.00  90.00  192
  4  \w     27.00 122.00   0.50    0.10    --   50.00  77.00  25.00  190
  5  \w     10.00  43.00   0.50    0.10    --   38.00  89.00 -20.14   66
  6  \w      5.00  43.00   0.50    0.10    --   34.00  90.00-141.88   76
  7  \w    -15.00  23.00   0.50    0.10    --   18.00  99.00-119.19   76
  8  \w     17.00  43.00   0.50    0.10    --   46.00  90.00-128.34   52
  9  \w     -7.00  27.00   0.50    0.10    --   26.00  98.00 -45.89   68
 10  \w    -14.00  29.00   0.50    0.10    --   18.00  96.00 -21.79   86
 11  \w    -19.00  42.00   0.50    0.10    --   10.00  91.00 145.10  122
 12  \w     32.00  70.00   0.50    0.10    --   54.00  77.00-137.46   76
 13  \w     43.00  69.00   0.50    0.10    --   66.00  77.00-142.17   52
 14  \w     88.00 114.00   0.50    0.10    --   54.00  77.00-137.46   52
 15  \w     91.00 149.00   0.50    0.40    --  113.25  77.00 -30.00  116
 16  \w     51.00  77.00   0.50    0.10    --   74.00  77.00  14.47   52
 17  \w     39.00  65.00   0.50    0.10    --   62.00  77.00  20.82   52
 18  \w     92.00 143.00   0.50    0.40    --  113.25  77.00 -60.00  102
 19  \w    149.00 176.00   0.50    0.40    --  113.25  77.00 -60.00   54
 20  \w    148.00 177.00   0.50    0.40    --  113.25  77.00 -90.00   58
 21  \w     92.00 124.00   0.50    0.40    --  113.25  77.00 -90.00   64
 22  \w     92.00 134.00   0.50    0.40    --  113.25  77.00   0.00   84
 23  \w     91.00 145.00   0.50    0.40    --  113.25  77.00  60.00  108
 24  \w     91.00 161.00   0.50    0.40    --  113.25  77.00 120.00  140
 25  \w     92.00 118.00   0.50    0.40    --  113.25  77.00 150.00   52
 26  \w     35.00  60.00   0.50    0.10    --   58.00  77.00 176.35   50
 27  \w     78.00 130.00   0.50    0.10    --   58.00  77.00 176.35  104
 28  \w    146.00 178.00   0.50    0.40    --  113.25  77.00  90.00   64
 29  \w     92.00 138.00   0.50    0.40    --  113.25  77.00  90.00   92
 30  \w     93.00 129.00   0.50    0.40    --  113.25  77.00  30.00   72
 31  \w    135.00 176.00   0.50    0.40    --  113.25  77.00-150.00   82
 32  \w     92.00 130.00   0.50    0.40    --  113.25  77.00-150.00   76
 33  \w     91.00 153.00   0.50    0.40    --  113.25  77.00-180.00  124
 34  \w    111.00 137.00   0.50    0.10    --   70.00  76.00-168.55   52
 35  \w     48.00  81.00   0.50    0.10    --   70.00  76.00-168.55   66
 36  \w     52.00  78.00   0.50    0.10    --   74.00  76.00-110.16   52
 37  \w     37.00  63.00   0.50    0.10    --   58.00  76.00 -76.72   52
 38  \w     48.00  73.00   0.50    0.10    --   70.00  76.00 -66.43   50
 39  \w     53.00  79.00   0.50    0.10    --   74.00  75.00-118.26   52
 40  \w     44.00  70.00   0.50    0.10    --   66.00  76.00 -24.57   52
 41  \w     67.00  93.00   0.50    0.10    --   58.00  75.00 -97.13   52
 42  \w     48.00  77.00   0.50    0.10    --   70.00  76.00 -14.18   58
 43  \w     36.00  62.00   0.50    0.10    --   58.00  75.00 -97.13   52
 44  \w     36.00  63.00   0.50    0.10    --   58.00  75.00 -29.44   54
 45  \w     36.00  62.00   0.50    0.10    --   58.00  75.00  63.21   52
 46  \w     40.00  80.00   0.50    0.10    --   62.00  75.00 102.77   80
 47  \w     33.00  63.00   0.50    0.10    --   54.00  75.00 146.26   60
 48  \w     52.00  78.00   0.50    0.10    --   74.00  75.00 168.94   52
 49  \w     94.00 120.00   0.50    0.10    --   54.00  75.00 146.26   52
 50  \w     99.00 162.00   0.50    0.40    --  113.25  61.00  60.00  126
 51  \w     98.00 158.00   0.50    0.40    --  113.25  61.00  90.00  120
 52  \w     85.00 117.00   0.50    0.40    --  106.00  73.00-103.08   64
 53  \w    128.00 153.00   0.50    0.40    --  113.25  61.00-150.00   50
 54  \w     97.00 176.00   0.50    0.40    --  113.25  61.00-180.00  158
 55  \w     51.00  91.00   0.50    0.10    --   70.00  67.00-131.27   80
 56  \w    130.00 177.00   0.50    0.40    --  106.00  73.00-103.08   94
 57  \w     99.00 178.00   0.50    0.40    --  113.25  61.00-120.00  158
 58  \w     98.00 127.00   0.50    0.40    --  113.25  61.00-150.00   58
 59  \w     97.00 172.00   0.50    0.40    --  113.25  61.00 -60.00  150
 60  \w     97.00 174.00   0.50    0.40    --  113.25  61.00   0.00  154
 61  \w    118.00 144.00   0.50    0.40    --  113.25  30.00 -60.00   52
 62  \w     97.00 168.00   0.50    0.40    --  113.25  61.00 -30.00  142
 63  \w     99.00 175.00   0.50    0.40    --  113.25  61.00  30.00  152
 64  \w     97.00 178.00   0.50    0.40    --  113.25  61.00 120.00  162
 65  \w     98.00 171.00   0.50    0.40    --  113.25  61.00 150.00  146
 66  \w    117.00 153.00   0.50    0.40    --  113.25 125.00 120.00   72
 67  \w    102.00 178.00   0.50    0.40    --  113.25 113.00-167.00  152
 68  \w     43.00  70.00   0.50    0.40    --  113.25 -61.00  90.00   54
 69  \w    -23.00  63.00   0.50    0.10    --   47.90 -57.00  60.00  172
 70  \w     43.00  72.00   0.50    0.40    --  113.25 -61.00-120.00   58
 71  \w     44.00  72.00   0.50    0.40    --  113.25 -61.00-150.00   56
 72  \w     42.00 104.00   0.50    0.40    --  113.25 -94.00 -90.00  124
 73  \w     44.00  96.00   0.50    0.40    --  113.25-125.00 -30.00  104
 74  \w     78.00 111.00   0.50    0.40    --  113.25-125.00-120.00   66
 75  \w     86.00 111.00   0.50    0.40    --  113.25-125.00 -90.00   50
 76  \w     45.00  96.00   0.50    0.40    --  113.25-125.00-150.00  102
 77  \w     43.00  68.00   0.50    0.40    --  113.25-125.00-120.00   50
 78  \w     45.00  74.00   0.50    0.40    --  113.25-125.00 -90.00   58
 79  \w     34.00  96.00   0.50    0.10    --   47.90-125.00-150.00  124
 80  \w     42.00 109.00   0.50    0.40    --  113.25-113.00 101.00  134
 81  \w     43.00 106.00   0.50    0.40    --  113.25 -95.00 147.62  126
 82  \w     43.00  97.00   0.50    0.40    --  113.25-125.00 150.00  108
 83  \w     26.00  89.00   0.50    0.10    --   47.90-113.00 101.00  126
 84  \w     44.00 106.00   0.50    0.40    --  113.25 -94.00  60.00  124
 85  \w     42.00 102.00   0.50    0.40    --  113.25 -94.00  30.00  120
 86  \w     42.00 101.00   0.50    0.40    --  113.25 -94.00   0.00  118
 87  \w     45.00 102.00   0.50    0.40    --  113.25 -94.00 -30.00  114
 88  \w     73.00 106.00   0.50    0.40    --  113.25 -94.00 -60.00   66
 89  \w     80.00 106.00   0.50    0.40    --  113.25 -94.00-150.00   52
 90  \w     42.00  68.00   0.50    0.40    --  113.25 -94.00-150.00   52
 91  \w   -119.00 -25.00   0.50    0.10    --  -47.90 -77.00 -60.00  188
 92  \w   -163.00 -74.00   0.50    0.40    --  -91.75 -77.00 -90.00  178
 93  \w    -95.00 -69.00   0.50    0.40    --  -91.75 -77.00  90.00   52
 94  \w    -99.00 -70.00   0.50    0.40    --  -91.75 -77.00 120.00   58
 95  \w    -96.00 -70.00   0.50    0.40    --  -91.75 -77.00 -60.00   52
 96  \w    -95.00 -69.00   0.50    0.40    --  -91.75 -77.00 -44.16   52
 97  \w    -95.00 -69.00   0.50    0.40    --  -91.75 -77.00-150.00   52
 98  \w    -95.00 -69.00   0.50    0.40    --  -91.75 -77.00-163.56   52
 99  \w   -102.00 -69.00   0.50    0.40    --  -91.75 -77.00-120.00   66
100  \w   -147.00-121.00   0.50    0.40    --  -91.75 -77.00-120.00   52
101  \w   -100.00 -69.00   0.50    0.40    --  -91.75 -77.00 -30.00   62
102  \w   -120.00 -69.00   0.50    0.40    --  -91.75 -77.00 131.63  102
103  \w    -93.00 -64.00   0.50    0.40    --  -86.00 -76.00  64.19   58
104  \w    -95.00 -69.00   0.50    0.40    --  -91.75 -76.00   8.76   52
105  \w   -119.00 -70.00   0.50    0.40    --  -91.75 -76.00  -4.43   98
106  \w   -150.00-124.00   0.50    0.40    --  -91.75 -77.00-163.56   52
107  \w    -72.00 -47.00   0.50    0.40    --  -70.00 -76.00  48.13   50
108  \w    -92.00 -67.00   0.50    0.40    --  -90.00 -76.00 176.61   50
109  \w    -77.00 -51.00   0.50    0.40    --  -74.00 -76.00 -50.11   52
110  \w    -95.00 -69.00   0.50    0.40    --  -91.75 -76.00 -76.91   52
111  \w    -83.00 -56.00   0.50    0.40    --  -78.00 -75.00 -85.09   54
112  \w    -78.00 -52.00   0.50    0.40    --  -74.00 -75.00  39.59   52
113  \w    -64.00 -32.00   0.50    0.10    --  -54.00 -75.00  59.73   64
114  \w    -97.00 -71.00   0.50    0.10    --  -54.00 -75.00  59.73   52
115  \w   -159.00-133.00   0.50    0.40    --  -91.75 -74.00 141.64   52
116  \w   -101.00 -69.00   0.50    0.40    --  -90.00 -75.00  26.47   64
117  \w    -89.00 -60.00   0.50    0.40    --  -82.00 -74.00 -94.74   58
118  \w    -91.00 -65.00   0.50    0.40    --  -86.00 -74.00-123.24   52
119  \w   -103.00 -72.00   0.50    0.40    --  -91.75 -74.00  49.02   62
120  \w    -86.00 -60.00   0.50    0.40    --  -82.00 -74.00  96.25   52
121  \w    -86.00 -60.00   0.50    0.40    --  -82.00 -74.00 133.41   52
122  \w   -101.00 -70.00   0.50    0.40    --  -91.75 -74.00 141.64   62
123  \w    -92.00 -66.00   0.50    0.40    --  -86.00 -74.00 -22.13   52
124  \w    -90.00 -61.00   0.50    0.40    --  -82.00 -73.00  24.15   58
125  \w    -83.00 -57.00   0.50    0.40    --  -78.00 -73.00 143.80   52
126  \w    -83.00 -57.00   0.50    0.40    --  -78.00 -72.00 105.79   52
127  \w    -99.00 -72.00   0.50    0.40    --  -91.75 -72.00 151.84   54
128  \w   -162.00-108.00   0.50    0.40    --  -91.75 -71.00 161.74  108
129  \w   -105.00 -71.00   0.50    0.40    --  -91.75 -72.00  11.13   68
130  \w    -75.00 -47.00   0.50    0.10    --  -66.00 -70.00  99.48   56
131  \w   -100.00 -74.00   0.50    0.40    --  -91.75 -71.00 161.74   52
132  \w    -98.00 -73.00   0.50    0.40    --  -91.75 -66.00  80.70   50
133  \w    -97.00 -71.00   0.50    0.40    --  -91.75 -71.00-137.89   52
134  \w    -90.00 -64.00   0.50    0.40    --  -82.00 -64.00-167.38   52
135  \w    -80.00 -55.00   0.50    0.40    --  -74.00 -67.00 -83.76   50
136  \w    -82.00  -4.00   0.50    0.10    --  -47.90 113.00-167.00  156
137  \w    -83.00 -19.00   0.50    0.40    --  -91.75 113.00-167.00  128
138  \w    -82.00 -56.00   0.50    0.40    --  -74.00 -66.00  63.62   52
139  \w   -163.00 -81.00   0.50    0.40    --  -91.75-113.00 101.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1085062000
_diffrn_orient_matrix_UB_12      0.0300094000
_diffrn_orient_matrix_UB_13      0.0697601000
_diffrn_orient_matrix_UB_21      0.1192105000
_diffrn_orient_matrix_UB_22      0.0126413000
_diffrn_orient_matrix_UB_23      -0.0462898000
_diffrn_orient_matrix_UB_31      0.0347012000
_diffrn_orient_matrix_UB_32      0.1290085000
_diffrn_orient_matrix_UB_33      0.0144592000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            91891
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.958
_diffrn_reflns_theta_min         2.437
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.255
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.289
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_description       block
_exptl_crystal_F_000             1073
_exptl_crystal_size_max          0.523
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.163
_refine_diff_density_max         1.539
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.0018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         9717
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0717
_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/[\s^2^(Fo^2^)+(0.1240P)^2^+3.6229P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2048
_refine_ls_wR_factor_ref         0.2057
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9429
_reflns_number_total             9717
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00398b2.cif
_cod_data_source_block           ae1
_cod_depositor_comments
'Adding full bibliography for 7720740--7720741.cif.'
_cod_original_formula_sum        'C38 H27 Cr F9 N7.50 O9.50 S3'
_cod_database_code               7720741
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C20 H20 N2 O2 S Cr'
_chemical_oxdiff_usercomment     'C20 H20 N2 O2 S Cr yellow  0.18 0.18 0.20'
_shelx_estimated_absorpt_t_max   0.544
_shelx_estimated_absorpt_t_min   0.214
_diffrn_oxdiff_digest_frames
;
012f8aaeb35c8ddb29f54796fa281967eb115201f2d
;
_diffrn_oxdiff_digest_hkl
;
0136985f71851812538dd3e0559680d2a80dc5
;
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.08
_olex2_refinement_description
;
One of the trfilate counterions was modelled as disordered over two closely related positions. 
The occupancy of the two components S30/S40 was linked to a free variable which refined to 70:30. 
The minor component (S40-F40C) was refined isotropically. It was also refined with a SAME restraint 
to give it similar bond lengths and angles to the major component (S30 to F30C).  
One of the acetonitriles (N200-C202) was modelled at 50% occupancy and refined isotropically. 
Additionally, the nitrogen of this acetonitrile was modelled over two positions (N200/N20A). 
The occupancy was linked to a free variable which refined to 60:40. 
There is also a partially occupied water molecule O100 refined at 50% occupancy.
No hydrogens were located or placed on these minor components.

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
N100 \\sim C101 \\sim C102: within 1.7A with sigma of 0.008 and sigma for
terminal atoms of 0.016
F40A \\sim F40C \\sim C40A \\sim F40B \\sim O40B \\sim S40 \\sim O40A \\sim
O40C: within 2A with sigma of 0.0004 and sigma for terminal atoms of 0.0008
3. Rigid body (RIGU) restrains
 O30C, S30, O30B, O30A, C30A, F30C, F30B, F30A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Same fragment restrains
{S30, O30A, O30B, O30C, C30A, F30A, F30B, F30C} sigma for 1-2: 0.02, 1-3: 0.04
as
{S40, O40A, O40B, O40C, C40A, F40A, F40B, F40C}
5. Others
 Sof(N20A)=0.5*(1-FVAR(2))
 Sof(N200)=0.5*FVAR(2)
 Sof(S40)=Sof(O40A)=Sof(O40B)=Sof(O40C)=Sof(C40A)=Sof(F40A)=Sof(F40B)=
 Sof(F40C)=1-FVAR(2)
 Sof(S30)=Sof(O30A)=Sof(O30B)=Sof(O30C)=Sof(C30A)=Sof(F30A)=Sof(F30B)=
 Sof(F30C)=FVAR(2)
 Fixed Sof: C201(0.5) O100(0.5) C202(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C29(H29),
  C30(H30), C31(H31), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38)
6.b Idealised Me refined as rotating group:
 C102(H10A,H10B,H10C)
;
_shelx_res_checksum              23377
_shelx_hkl_checksum              22001
_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 2.755
_oxdiff_exptl_absorpt_empirical_full_min 0.573