The use of effective core potentials in Hirshfeld atom refinement: making quantum crystallography faster in NoSpherA2
Kleemiss, Florian; Meurer, Florian; Shenderovich, Ilya G.; Bodensteiner, Michael; Journal of Applied Crystallography 58 (2025) –; doi:10.1107/S1600576725000901

data_2300758
_publ_section_title
;
 The use of effective core potentials in Hirshfeld atom refinement: making
 quantum crystallography faster in NoSpherA2
;
_journal_issue                   2
_journal_name_full               'Journal of Applied Crystallography'
_journal_paper_doi               10.1107/S1600576725000901
_journal_volume                  58
_journal_year                    2025
_chemical_absolute_configuration unk
_chemical_formula_moiety         'Au I4, C18 H16 O P, C18 H15 O P'
_chemical_formula_sum            'C36 H31 Au I4 O2 P2'
_chemical_formula_weight         1262.178
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_Int_Tables_number      1
_audit_creation_date             2024-09-24
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2024.09.02 svn.r9ddf420b for OlexSys, GUI svn.r7016)
;
_cell_angle_alpha                102.0929(5)
_cell_angle_beta                 112.8397(6)
_cell_angle_gamma                90.4679(4)
_cell_formula_units_Z            1
_cell_length_a                   9.23767(5)
_cell_length_b                   10.52981(5)
_cell_length_c                   10.54412(7)
_cell_measurement_reflns_used    80913
_cell_measurement_temperature    100.00(15)
_cell_measurement_theta_max      63.3590
_cell_measurement_theta_min      2.3970
_cell_volume                     919.677(10)
_computing_cell_refinement       'CrysAlisPro 1.171.43.93a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 42.59a 64-bit (release 16-06-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(15)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9960
_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    -69.00 -16.00   0.50    4.00    --  -55.99 102.00 -52.00  106
  2  \w     17.00  70.00   0.50    4.00    --   56.78-102.00-155.00  106
  3  \w    -84.00 -31.00   0.50    4.00    --  -70.76 102.00 -52.00  106
  4  \w     31.00  85.00   0.50    4.00    --   71.22-102.00-155.00  108
  5  \w     44.00  75.00   0.50    4.00    --   38.00  72.00  33.45   62
  6  \w     53.00  84.00   0.50    4.00    --   46.00  70.00  96.35   62
  7  \w    -96.00 -63.00   0.50    4.00    --  -54.00 -60.00 165.37   66
  8  \w   -101.00 -64.00   0.50    4.00    --  -54.00 -36.00 109.13   74
  9  \w   -105.00 -68.00   0.50    4.00    --  -58.00 -36.00  17.90   74
 10  \w     65.00  96.00   0.50    4.00    --   58.00  70.00 -23.68   62
 11  \w     65.00  96.00   0.50    4.00    --   58.00  71.00-125.82   62
 12  \w     65.00  96.00   0.50    4.00    --   58.00  70.00  62.85   62
 13  \w     65.00  96.00   0.50    4.00    --   58.00  70.00 124.38   62
 14  \w   -100.00 -67.00   0.50    4.00    --  -58.00 -60.00 -96.15   66
 15  \w   -108.00 -27.00   0.50    4.00    --  -63.37 152.00  -4.12  162
 16  \w   -109.00 -74.00   0.50    4.00    --  -63.37 -45.00-157.97   70
 17  \w   -105.00 -24.00   0.50    4.00    --  -63.37 147.00-136.88  162
 18  \w   -108.00 -74.00   0.50    4.00    --  -63.37 -46.00 179.27   68
 19  \w    -94.00 -20.00   0.50    4.00    --  -63.37 129.00 115.49  148
 20  \w    -88.00 -20.00   0.50    4.00    --  -63.37 117.00-160.94  136
 21  \w   -108.00 -75.00   0.50    4.00    --  -63.37 -50.00-136.56   66
 22  \w   -109.00 -76.00   0.50    4.00    --  -63.37 -41.00  75.58   66
 23  \w   -103.00 -23.00   0.50    4.00    --  -63.37 144.00 -60.59  160
 24  \w   -109.00 -76.00   0.50    4.00    --  -63.37 -41.00 -27.95   66
 25  \w   -110.00 -77.00   0.50    4.00    --  -63.37 -40.00  10.87   66
 26  \w    -94.00 -20.00   0.50    4.00    --  -63.37 129.00 -64.96  148
 27  \w     71.00 102.00   0.50    4.00    --   64.00  70.00 -95.82   62
 28  \w     72.00 111.00   0.50    4.00    --   64.00  33.00   5.89   78
 29  \w     71.00 102.00   0.50    4.00    --   64.00  70.00 138.61   62
 30  \w     76.00 111.00   0.50    4.00    --   64.00  38.00 -38.04   70
 31  \w     22.00  85.00   0.50    4.00    --   64.00-111.00 119.95  126
 32  \w    -99.00 -27.00   0.50    4.00    --  -70.76 125.00 120.00  144
 33  \w   -108.00 -33.00   0.50    4.00    --  -70.76   0.00 -60.00  150
 34  \w    -99.00 -27.00   0.50    4.00    --  -70.76 125.00 -90.00  144
 35  \w    -99.00 -27.00   0.50    4.00    --  -70.76 125.00 -30.00  144
 36  \w    -99.00 -27.00   0.50    4.00    --  -70.76 125.00  30.00  144
 37  \w    -99.00 -27.00   0.50    4.00    --  -70.76 125.00-150.00  144
 38  \w    -99.00 -27.00   0.50    4.00    --  -70.76 125.00   0.00  144
 39  \w   -108.00 -33.00   0.50    4.00    --  -70.76   0.00  30.00  150
 40  \w     28.00 100.00   0.50    4.00    --   71.22-125.00 -90.00  144
 41  \w     28.00 100.00   0.50    4.00    --   71.22-125.00-180.00  144
 42  \w     28.00 100.00   0.50    4.00    --   71.22-125.00 150.00  144
 43  \w     28.00 100.00   0.50    4.00    --   71.22-125.00 -60.00  144
 44  \w     28.00 100.00   0.50    4.00    --   71.22-125.00  30.00  144
 45  \w     28.00 100.00   0.50    4.00    --   71.22-125.00 -30.00  144
 46  \w     28.00 100.00   0.50    4.00    --   71.22-125.00-120.00  144
 47  \w    -15.00  14.00   0.50    4.00    --   -2.00 102.00 -37.28   58
 48  \w    -48.00 -22.00   0.50    4.00    --  -10.00 142.00  72.43   52
 49  \w      7.00  34.00   0.50    4.00    --   14.00  93.00  -4.87   54
 50  \w    -12.00  21.00   0.50    4.00    --  -14.00  80.00 -37.45   66
 51  \w      7.00  34.00   0.50    4.00    --   14.00  93.00 127.17   54
 52  \w     13.00  42.00   0.50    4.00    --   18.00  91.00 -62.37   58
 53  \w     17.00  43.00   0.50    4.00    --   22.00  90.00-116.64   52
 54  \w     17.00  43.00   0.50    4.00    --   22.00  90.00  20.96   52
 55  \w     17.00  43.00   0.50    4.00    --   22.00  90.00-176.09   52
 56  \w     29.00  61.00   0.50    4.00    --   26.00  77.00 130.82   64
 57  \w     32.00  63.00   0.50    4.00    --   26.00  72.00  80.66   62
 58  \w     37.00  69.00   0.50    4.00    --   34.00  77.00 -55.61   64
 59  \w     38.00  70.00   0.50    4.00    --   34.00  76.00 175.71   64
 60  \w     42.00  74.00   0.50    4.00    --   38.00  76.00 132.79   64
 61  \w     45.00  76.00   0.50    4.00    --   38.00  70.00-159.31   62
 62  \w     41.00  73.00   0.50    4.00    --   38.00  77.00  80.01   64
 63  \w     44.00  75.00   0.50    4.00    --   38.00  73.00  -2.98   62
 64  \w     45.00  77.00   0.50    4.00    --   42.00  77.00-119.24   64
 65  \w     46.00  78.00   0.50    4.00    --   42.00  76.00 -43.14   64
 66  \w     45.00  77.00   0.50    4.00    --   42.00  77.00 148.67   64
 67  \w     45.00  77.00   0.50    4.00    --   42.00  77.00 -85.78   64
 68  \w     46.00  78.00   0.50    4.00    --   42.00  76.00-132.76   64
 69  \w     49.00  81.00   0.50    4.00    --   46.00  77.00  -4.37   64
 70  \w     54.00  85.00   0.50    4.00    --   46.00  68.00  53.27   62
 71  \w     62.00  93.00   0.50    4.00    --   54.00  69.00  21.69   62
 72  \w     62.00  93.00   0.50    4.00    --   54.00  68.00 -36.30   62
 73  \w    -93.00 -18.00   0.50    4.00    --  -55.99   0.00 -30.00  150
 74  \w    -93.00 -18.00   0.50    4.00    --  -55.99   0.00-150.00  150
 75  \w    -93.00 -18.00   0.50    4.00    --  -55.99   0.00  60.00  150
 76  \w     25.00 102.00   0.50    4.00    --   56.78  15.00 -90.00  154
 77  \w     19.00  65.00   0.50    4.00    --   56.78 -95.00 150.00   92
 78  \w     65.00  96.00   0.50    4.00    --   58.00  71.00  49.26   62
 79  \w     66.00  97.00   0.50    4.00    --   58.00  68.00  96.09   62
 80  \w     63.00  95.00   0.50    4.00    --   58.00  74.00-152.81   64
 81  \w     65.00  96.00   0.50    4.00    --   58.00  70.00 -55.90   62
 82  \w    -98.00 -67.00   0.50    4.00    --  -63.37 -77.00   0.17   62
 83  \w    -98.00 -67.00   0.50    4.00    --  -63.37 -77.00 167.21   62
 84  \w   -110.00 -76.00   0.50    4.00    --  -63.37 -39.00  40.80   68
 85  \w   -108.00 -33.00   0.50    4.00    --  -70.76   0.00-150.00  150
 86  \w     17.00  43.00   0.50    4.00    --   18.00  84.00 146.49   52
 87  \w    -16.00  17.00   0.50    4.00    --  -18.00  80.00-155.93   66
 88  \w    -18.00  17.00   0.50    4.00    --  -18.00  82.00 130.15   70
 89  \w     17.00  43.00   0.50    4.00    --   22.00  90.00  50.96   52
 90  \w     29.00  61.00   0.50    4.00    --   26.00  77.00 -97.52   64
 91  \w     29.00  61.00   0.50    4.00    --   26.00  77.00-145.54   64
 92  \w     36.00  67.00   0.50    4.00    --   30.00  72.00 163.85   62
 93  \w     34.00  66.00   0.50    4.00    --   30.00  76.00  -3.07   64
 94  \w     34.00  66.00   0.50    4.00    --   30.00  76.00  22.97   64
 95  \w     33.00  65.00   0.50    4.00    --   30.00  77.00 -28.03   64
 96  \w     37.00  69.00   0.50    4.00    --   34.00  77.00-147.09   64
 97  \w    -71.00 -40.00   0.50    4.00    --  -34.00 -72.00  17.22   62
 98  \w     39.00  71.00   0.50    4.00    --   34.00  74.00 115.25   64
 99  \w     43.00  75.00   0.50    4.00    --   38.00  74.00 -86.48   64
100  \w     46.00  78.00   0.50    4.00    --   42.00  76.00 110.44   64
101  \w     48.00  79.00   0.50    4.00    --   42.00  73.00  39.44   62
102  \w     45.00  77.00   0.50    4.00    --   42.00  77.00 -62.07   64
103  \w     54.00  85.00   0.50    4.00    --   46.00  67.00-174.07   62
104  \w     54.00  85.00   0.50    4.00    --   46.00  68.00-142.34   62
105  \w     53.00  84.00   0.50    4.00    --   46.00  71.00 -99.73   62
106  \w    -88.00 -57.00   0.50    4.00    --  -50.00 -70.00 141.34   62
107  \w    -88.00 -57.00   0.50    4.00    --  -50.00 -69.00  87.94   62
108  \w    -92.00 -61.00   0.50    4.00    --  -54.00 -70.00  64.42   62
109  \w     19.00  85.00   0.50    4.00    --   56.78-125.00  90.00  132
110  \w    -96.00 -65.00   0.50    4.00    --  -58.00 -70.00 138.30   62
111  \w    -93.00 -61.00   0.50    4.00    --  -58.00 -77.00-127.76   64
112  \w     65.00  96.00   0.50    4.00    --   58.00  70.00 106.95   62
113  \w     65.00  96.00   0.50    4.00    --   58.00  70.00 -73.92   62
114  \w     65.00  96.00   0.50    4.00    --   58.00  70.00-141.10   62
115  \w     66.00  97.00   0.50    4.00    --   58.00  68.00-102.03   62
116  \w    -98.00 -66.00   0.50    4.00    --  -62.00 -75.00  68.50   64
117  \w     69.00 100.00   0.50    4.00    --   62.00  70.00 -41.48   62
118  \w    -98.00 -67.00   0.50    4.00    --  -63.37 -77.00  38.81   62
119  \w   -110.00 -77.00   0.50    4.00    --  -63.37 -40.00-158.03   66
120  \w   -110.00 -77.00   0.50    4.00    --  -63.37 -40.00 -10.45   66
121  \w     72.00 103.00   0.50    4.00    --   64.00  69.00  26.78   62
122  \w     67.00  99.00   0.50    4.00    --   64.00  77.00 -25.40   64
123  \w     69.00 101.00   0.50    4.00    --   64.00  74.00 123.04   64
124  \w     69.00 101.00   0.50    4.00    --   64.00  74.00 173.00   64
125  \w     29.00  61.00   0.50    4.00    --   26.00  77.00 -48.26   64
126  \w    -61.00 -29.00   0.50    4.00    --  -26.00 -77.00 -48.40   64
127  \w     36.00  67.00   0.50    4.00    --   30.00  73.00  61.13   62
128  \w    -67.00 -35.00   0.50    4.00    --  -30.00 -73.00-128.73   64
129  \w     36.00  67.00   0.50    4.00    --   30.00  72.00  88.48   62
130  \w     38.00  70.00   0.50    4.00    --   34.00  76.00-110.39   64
131  \w     38.00  70.00   0.50    4.00    --   34.00  76.00-128.54   64
132  \w     39.00  70.00   0.50    4.00    --   34.00  75.00  33.54   62
133  \w     44.00  75.00   0.50    4.00    --   38.00  73.00  69.94   62
134  \w     48.00  79.00   0.50    4.00    --   42.00  73.00  72.18   62
135  \w    -80.00 -49.00   0.50    4.00    --  -42.00 -69.00 -55.27   62
136  \w     49.00  80.00   0.50    4.00    --   42.00  70.00-170.87   62
137  \w    -77.00 -45.00   0.50    4.00    --  -42.00 -77.00  -7.05   64
138  \w     52.00  83.00   0.50    4.00    --   46.00  72.00 115.13   62
139  \w     54.00  85.00   0.50    4.00    --   46.00  68.00 -33.07   62
140  \w     54.00  85.00   0.50    4.00    --   46.00  69.00-113.92   62
141  \w     53.00  84.00   0.50    4.00    --   46.00  71.00 136.10   62
142  \w     58.00  89.00   0.50    4.00    --   50.00  67.00-157.75   62
143  \w    -90.00 -58.00   0.50    4.00    --  -50.00 -65.00 -56.77   64
144  \w    -87.00 -55.00   0.50    4.00    --  -50.00 -73.00  -9.77   64
145  \w    -92.00 -61.00   0.50    4.00    --  -54.00 -70.00 161.31   62
146  \w    -92.00 -61.00   0.50    4.00    --  -54.00 -69.00  35.46   62
147  \w    -92.00 -61.00   0.50    4.00    --  -54.00 -69.00  10.75   62
148  \w    -92.00 -61.00   0.50    4.00    --  -54.00 -69.00  42.54   62
149  \w    -92.00 -61.00   0.50    4.00    --  -54.00 -70.00-116.79   62
150  \w     19.00  85.00   0.50    4.00    --   56.78-125.00-120.00  132
151  \w    -96.00 -65.00   0.50    4.00    --  -58.00 -70.00 -24.73   62
152  \w     65.00  96.00   0.50    4.00    --   58.00  70.00-132.14   62
153  \w     69.00 100.00   0.50    4.00    --   62.00  71.00-165.04   62
154  \w    -98.00 -67.00   0.50    4.00    --  -63.37 -77.00  51.59   62
155  \w   -102.00 -71.00   0.50    4.00    --  -63.37 -67.00-113.13   62
156  \w   -110.00 -51.00   0.50    4.00    --  -63.37 -24.00-159.90  118
157  \w   -100.00 -69.00   0.50    4.00    --  -63.37 -73.00 -89.60   62
158  \w   -110.00 -59.00   0.50    4.00    --  -63.37 -26.00 116.36  102
159  \w    -98.00 -67.00   0.50    4.00    --  -63.37 -77.00  14.22   62
160  \w     67.00  99.00   0.50    4.00    --   64.00  77.00 142.09   64
161  \w     71.00 102.00   0.50    4.00    --   64.00  70.00  93.44   62
162  \w     67.00  99.00   0.50    4.00    --   64.00  77.00  75.49   64
163  \w     33.00  80.00   0.50    4.00    --   71.22 -95.00 120.00   94
164  \w     19.00  65.00   0.50    4.00    --   56.78 -95.00 -60.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0526722000
_diffrn_orient_matrix_UB_12      0.0153599000
_diffrn_orient_matrix_UB_13      -0.0633291000
_diffrn_orient_matrix_UB_21      0.0009749000
_diffrn_orient_matrix_UB_22      0.0643784000
_diffrn_orient_matrix_UB_23      0.0379354000
_diffrn_orient_matrix_UB_31      0.0650796000
_diffrn_orient_matrix_UB_32      0.0203120000
_diffrn_orient_matrix_UB_33      -0.0133404000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.9997
_diffrn_reflns_Laue_measured_fraction_max 0.9960
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            54692
_diffrn_reflns_point_group_measured_fraction_full 0.9995
_diffrn_reflns_point_group_measured_fraction_max 0.9783
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         60.08
_diffrn_reflns_theta_min         2.15
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.474
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.93a (Rigaku Oxford Diffraction, 2023)
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            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.279
_exptl_crystal_description       block
_exptl_crystal_F_000             581.500
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.089
_refine_diff_density_max         3.6783
_refine_diff_density_min         -2.5285
_refine_diff_density_rms         0.2197
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.360(8)
_refine_ls_d_res_high            0.4100
_refine_ls_d_res_low             9.4551
_refine_ls_goodness_of_fit_ref   0.9820
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    60
_refine_ls_number_parameters     535
_refine_ls_number_reflns         54692
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.9819
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.0087
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0527P)^2^+0.4064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0944
_reflns_Friedel_coverage         0.961
_reflns_limit_h_max              22
_reflns_limit_h_min              -22
_reflns_limit_k_max              25
_reflns_limit_k_min              -25
_reflns_limit_l_max              25
_reflns_limit_l_min              -25
_reflns_number_gt                43904
_reflns_number_total             54692
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            woz5004.cif
_cod_data_source_block           Ph3PO2HAuI4_IAM
_cod_original_sg_symbol_Hall     ' P 1'
_cod_database_code               2300758
_chemical_oxdiff_formula         'Au0.5 P C20 I2 O2'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 H00A, O00A, P006
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.04
3.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00D(H00D), C00F(H00F), C00G(H00G), C00H(H00H), C00J(H00J),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013),
 C014(H014), C016(H016), C017(H017), C018(H018), C01A(H01A), C6(H6)
;
_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 2.174
_oxdiff_exptl_absorpt_empirical_full_min 0.653