Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.
Carroll, Robert C.; Coles, Simon J.; IUCrJ 11 (2024) –; doi:10.1107/S2052252524004871

data_1571849
_publ_section_title
;
 Statistical optimization of guest uptake in crystalline sponges: grading
 structural outcomes.
;
_journal_coeditor_code           LT5068
_journal_issue                   4
_journal_name_full               IUCrJ
_journal_paper_doi               10.1107/S2052252524004871
_journal_volume                  11
_journal_year                    2024
_chemical_formula_moiety         'C108 H72 I18 N36 Zn9, 0.676(C15 H16 O3)'
_chemical_formula_sum            'C118.14 H82.81 I18 N36 O2.03 Zn9'
_chemical_formula_weight         4911.63
_chemical_name_systematic
; (2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol 
(absorbed in crystalline sponge)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-31
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_cell_angle_alpha                90
_cell_angle_beta                 100.061(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   78.813(2)
_cell_length_b                   14.9644(3)
_cell_length_c                   41.6570(9)
_cell_measurement_reflns_used    14516
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      65.1100
_cell_measurement_theta_min      2.2580
_cell_volume                     48374.3(19)
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'hybrid pixel array detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix Arc-100'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.980
_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    122.00 147.00   0.25    1.50    --   83.36  29.00 155.00  100
  2  \w     93.00 119.00   0.25    1.50    --   83.36  29.00 155.00  104
  3  \w     26.00  60.00   0.25    1.50    --   83.36 -57.00  60.00  136
  4  \w     69.00  98.00   0.25    1.50    --   83.36  77.00-120.00  116
  5  \w     40.00  66.00   0.25    1.50    --   83.36 -57.00 -90.00  104
  6  \w     67.00  97.00   0.25    1.50    --   83.36 -77.00 -90.00  120
  7  \w     62.00 152.00   0.25    1.50    --   83.36  19.00  30.00  360
  8  \w     74.00 139.00   0.25    1.50    --   83.36  57.00-120.00  260
  9  \w     17.00  43.00   0.25    1.50    --   83.36 -37.00 -90.00  104
 10  \w     17.00  61.00   0.25    1.50    --   83.36 -57.00  90.00  176
 11  \w     34.00  59.00   0.25    1.50    --   83.36 -57.00 -60.00  100
 12  \w     15.00  40.00   0.25    1.50    --   83.36 -37.00   0.00  100
 13  \w     12.00  37.00   0.25    1.50    --   83.36 -37.00 120.00  100
 14  \w     75.00 112.00   0.25    1.50    --   83.36-125.00 150.00  148
 15  \w     26.00  59.00   0.25    1.50    --   83.36 -57.00  30.00  132
 16  \w     16.00  41.00   0.25    1.50    --   83.36 -57.00-150.00  100
 17  \w   -133.00-104.00   0.25    1.50    --  -79.36 -29.00  -6.00  116
 18  \w    -39.00 -14.00   0.25    1.50    --  -79.36  37.00 -30.00  100
 19  \w    -93.00 -68.00   0.25    1.50    --  -79.36  77.00 -30.00  100
 20  \w    -57.00 -19.00   0.25    1.50    --  -79.36  77.00 -30.00  152
 21  \w    -37.00  -9.00   0.25    1.50    --  -79.36  37.00 -60.00  112
 22  \w    -32.00  -7.00   0.25    0.50    --  -55.06  29.00 155.00  100
 23  \w    -86.00 -60.00   0.25    0.50    --  -55.06 -29.00  -6.00  104
 24  \w    -24.00  14.00   0.25    0.50    --  -55.06  19.00 -90.00  152
 25  \w     42.00 122.00   0.25    0.50    --   51.56  29.00 155.00  320
 26  \w    -19.00  31.00   0.25    0.50    --   51.56 -29.00  -6.00  200
 27  \w    -15.00  20.00   0.25    0.50    --   51.56 -19.00  30.00  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, UG2 \k goniometer'
_diffrn_measurement_device_type
; Rigaku 007HF diffractometer equipped with Arc)Sec VHF Varimax confocal
 mirrors and a UG2 goniometer and HyPix Arc-100 detector
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support 'MiTeGen loops'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0140042000
_diffrn_orient_matrix_UB_12      -0.0103054000
_diffrn_orient_matrix_UB_13      -0.0213281000
_diffrn_orient_matrix_UB_21      -0.0135331000
_diffrn_orient_matrix_UB_22      -0.0377175000
_diffrn_orient_matrix_UB_23      -0.0278850000
_diffrn_orient_matrix_UB_31      -0.0038506000
_diffrn_orient_matrix_UB_32      0.0952379000
_diffrn_orient_matrix_UB_33      -0.0133622000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'Arc)Sec VHF Varimax focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       94
_diffrn_reflns_limit_h_min       -94
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            173702
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.249
_diffrn_reflns_theta_min         2.154
_diffrn_source                   'Rotating anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'Rigaku 007 HF'
_diffrn_source_voltage           40.0
_exptl_absorpt_coefficient_mu    19.295
_exptl_absorpt_correction_T_max  0.472
_exptl_absorpt_correction_T_min  0.074
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
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            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       block
_exptl_crystal_F_000             18271
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.738
_refine_diff_density_min         -1.269
_refine_diff_density_rms         0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1929
_refine_ls_number_reflns         43411
_refine_ls_number_restraints     684
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1789
_refine_ls_R_factor_gt           0.1424
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2312P)^2^+1658.0601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4140
_refine_ls_wR_factor_ref         0.4404
_reflns_Friedel_coverage         0.000
_reflns_number_gt                27554
_reflns_number_total             43411
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lt5068.cif
_cod_data_source_block           25_5_96a
_cod_original_cell_volume        48374(2)
_cod_database_code               1571849
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         '(Zn3 I6 N12 H24 C36) (C15 H16 O3)2 (C6 H12)3'
_chemical_oxdiff_usercomment     9300-04
_shelx_estimated_absorpt_t_max   0.391
_shelx_estimated_absorpt_t_min   0.107
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C2A-C1A = C3A-C2A = C4A-C3A = C5A-C4A = C6A-C5A = C6A-C1A
 1.39 with sigma of 0.02
 C5A-C13A
 1.51 with sigma of 0.02
 C7A-C4A
 1.5 with sigma of 0.02
 O1A-C13A
 1.43 with sigma of 0.02
 O2A-C8A = O3A-C12A
 1.37 with sigma of 0.02
 C2A-C4A = C3A-C5A = C4A-C6A = C5A-C1A
 2.4 with sigma of 0.04
 C5A-O1A
 2.4 with sigma of 0.04
 C7A-O2A = O2A-C9A
 2.35 with sigma of 0.04
 C8A-C7A \\sim C9A-C8A \\sim C9A-C10A \\sim C11A-C10A \\sim C12A-C11A \\sim
C7A-C12A
 with sigma of 0.02
 C7A-C9A \\sim C8A-C10A \\sim C9A-C11A \\sim C10A-C12A \\sim C11A-C7A \\sim
C12A-C8A
 with sigma of 0.04
 Zn37-N331 \\sim Zn47-N331
 with sigma of 0.02
 I313-N331 \\sim I413-N331
 with sigma of 0.04
 I314-N331 \\sim I414-N331
 with sigma of 0.04
 I318-Zn39 \\sim I418-Zn49
 with sigma of 0.02
 I317-Zn39 \\sim I417-Zn49
 with sigma of 0.02
 Zn39-N336 \\sim Zn49-N336
 with sigma of 0.02
 I318-I317 \\sim I418-I417
 with sigma of 0.04
 I318-N336 \\sim I418-N336
 with sigma of 0.04
 I317-N336 \\sim I417-N336
 with sigma of 0.04
 I301-Zn31 \\sim I401-Zn41
 with sigma of 0.02
 I302-Zn31 \\sim I402-Zn41
 with sigma of 0.02
 Zn31-N301 \\sim Zn41-N301
 with sigma of 0.02
 I301-I302 \\sim I401-I402
 with sigma of 0.04
 I301-N301 \\sim I401-N301
 with sigma of 0.04
 I302-N301 \\sim I402-N301
 with sigma of 0.04
 I307-Zn34 \\sim I407-Zn44
 with sigma of 0.02
 I308-Zn34 \\sim I408-Zn44
 with sigma of 0.02
 Zn34-N319 \\sim Zn44-N319
 with sigma of 0.02
 Zn34-N318 \\sim Zn44-N318
 with sigma of 0.02
 I307-I308 \\sim I407-I408
 with sigma of 0.04
 I307-N319 \\sim I407-N319
 with sigma of 0.04
 I307-N318 \\sim I407-N318
 with sigma of 0.04
 I308-N319 \\sim I408-N319
 with sigma of 0.04
 I308-N318 \\sim I408-N318
 with sigma of 0.04
 I310-Zn35 \\sim I410-Zn45
 with sigma of 0.02
 I309-Zn35 \\sim I409-Zn45
 with sigma of 0.02
 Zn35-N323 \\sim Zn45-N323
 with sigma of 0.02
 I310-I309 \\sim I410-I409
 with sigma of 0.04
 I310-N323 \\sim I410-N323
 with sigma of 0.04
 I309-N323 \\sim I409-N323
 with sigma of 0.04
 I313-Zn37 \\sim I413-Zn47
 with sigma of 0.02
 I314-Zn37 \\sim I414-Zn47
 with sigma of 0.02
 Zn37-N330 \\sim Zn47-N330
 with sigma of 0.02
 I313-I314 \\sim I413-I414
 with sigma of 0.04
 I313-N330 \\sim I413-N330
 with sigma of 0.04
 I314-N330 \\sim I414-N330
 with sigma of 0.04
 I405-Zn43 \\sim I305-Zn33
 with sigma of 0.02
 I406-Zn43 \\sim I306-Zn33
 with sigma of 0.02
 Zn43-N312 \\sim Zn33-N312
 with sigma of 0.02
 Zn43-N313 \\sim Zn33-N313
 with sigma of 0.02
 I405-I406 \\sim I305-I306
 with sigma of 0.04
 I405-N312 \\sim I305-N312
 with sigma of 0.04
 I405-N313 \\sim I305-N313
 with sigma of 0.04
 I406-N312 \\sim I306-N312
 with sigma of 0.04
 I406-N313 \\sim I306-N313
 with sigma of 0.04
 I404-Zn42 \\sim I304-Zn32
 with sigma of 0.02
 I403-Zn42 \\sim I303-Zn32
 with sigma of 0.02
 Zn42-N307 \\sim Zn32-N307
 with sigma of 0.02
 Zn42-N306 \\sim Zn32-N306
 with sigma of 0.02
 I404-I403 \\sim I304-I303
 with sigma of 0.04
 I404-N307 \\sim I304-N307
 with sigma of 0.04
 I404-N306 \\sim I304-N306
 with sigma of 0.04
 I403-N307 \\sim I303-N307
 with sigma of 0.04
 I403-N306 \\sim I303-N306
 with sigma of 0.04
 I316-Zn38 \\sim I416-Zn48
 with sigma of 0.02
 I315-Zn38 \\sim I415-Zn48
 with sigma of 0.02
 Zn38-N335 \\sim Zn48-N335
 with sigma of 0.02
 I316-I315 \\sim I416-I415
 with sigma of 0.04
 I316-N335 \\sim I416-N335
 with sigma of 0.04
 I315-N335 \\sim I415-N335
 with sigma of 0.04
 I312-Zn36 \\sim I412-Zn46
 with sigma of 0.02
 I311-Zn36 \\sim I411-Zn46
 with sigma of 0.02
 Zn36-N325 \\sim Zn46-N325
 with sigma of 0.02
 Zn36-N324 \\sim Zn46-N324
 with sigma of 0.02
 I312-I311 \\sim I412-I411
 with sigma of 0.04
 I312-N325 \\sim I412-N325
 with sigma of 0.04
 I312-N324 \\sim I412-N324
 with sigma of 0.04
 I311-N325 \\sim I411-N325
 with sigma of 0.04
 I311-N324 \\sim I411-N324
 with sigma of 0.04
3. Restrained planarity
 C7A, C12A, C8A, C11A, C9A, C10A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C7A \\sim O3A \\sim C12A \\sim C15A \\sim C11A \\sim C4A \\sim C8A \\sim C10A
\\sim C5A \\sim C3A \\sim C9A \\sim O2A \\sim C6A \\sim C13A \\sim C2A \\sim
C14A \\sim C1A \\sim O1A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N331 \\sim C394 \\sim C393 \\sim C395 \\sim C391 \\sim C392: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
I310 \\sim I410 \\sim I409 \\sim I309: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C370 \\sim N324 \\sim C368 \\sim C369 \\sim C371 \\sim C372: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
I405 \\sim I406 \\sim Zn43 \\sim I306 \\sim Zn33 \\sim I305: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
I312 \\sim I311 \\sim Zn36 \\sim I412 \\sim Zn46 \\sim I411: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C366 \\sim C367 \\sim C363 \\sim C364 \\sim C365 \\sim N323: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C402 \\sim N335 \\sim C401 \\sim C400 \\sim C399 \\sim C403: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(Zn35) = Uanis(Zn45)
5. Rigid body (RIGU) restrains
 N331, C394, C393, C395, C391, C392
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 I309, I409, I410, I310
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C370, N324, C368, C369, C371, C372
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 I405, I406, Zn43, I306, Zn33, I305
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 I312, I311, Zn36, I412, Zn46, I411
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C366, C367, C363, C364, C365, N323
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C402, N335, C401, C400, C399, C403
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C388, C389, N330, C390, C387, C386
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N336, C406, C404, C405, C407, C408
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(I418)=Sof(Zn49)=Sof(I417)=1-FVAR(1)
 Sof(I318)=Sof(I317)=Sof(Zn39)=FVAR(1)
 Sof(I402)=Sof(Zn41)=Sof(I401)=1-FVAR(2)
 Sof(I301)=Sof(I302)=Sof(Zn31)=FVAR(2)
 Sof(I407)=Sof(Zn44)=Sof(I408)=1-FVAR(3)
 Sof(I307)=Sof(I308)=Sof(Zn34)=FVAR(3)
 Sof(I414)=Sof(Zn47)=Sof(I413)=1-FVAR(4)
 Sof(I313)=Sof(I314)=Sof(Zn37)=FVAR(4)
 Sof(I306)=Sof(Zn33)=Sof(I305)=1-FVAR(5)
 Sof(I405)=Sof(I406)=Sof(Zn43)=FVAR(5)
 Sof(I303)=Sof(Zn32)=Sof(I304)=1-FVAR(6)
 Sof(I404)=Sof(I403)=Sof(Zn42)=FVAR(6)
 Sof(I415)=Sof(Zn48)=Sof(I416)=1-FVAR(7)
 Sof(I316)=Sof(I315)=Sof(Zn38)=FVAR(7)
 Sof(I412)=Sof(Zn46)=Sof(I411)=1-FVAR(8)
 Sof(I312)=Sof(I311)=Sof(Zn36)=FVAR(8)
 Fixed Sof: I310(0.52449) I309(0.52449) Zn35(0.52449) O3A(0.67582)
 O2A(0.67582) O1A(0.67582) H1A(0.67582) C7A(0.67582) C5A(0.67582) C6A(0.67582)
 H6A(0.67582) C1A(0.67582) H1AA(0.67582) C4A(0.67582) C2A(0.67582) H2A(0.67582)
 C12A(0.67582) C3A(0.67582) H3A(0.67582) C8A(0.67582) C11A(0.67582)
 H11A(0.67582) C9A(0.67582) H9A(0.67582) C15A(0.67582) H15A(0.67582)
 H15B(0.67582) H15C(0.67582) C13A(0.67582) H13A(0.67582) H13B(0.67582)
 C10A(0.67582) H10A(0.67582) C14A(0.67582) H14A(0.67582) H14B(0.67582)
 H14C(0.67582) I409(0.47549) Zn45(0.47549) I410(0.47549)
 Fixed Uiso: I414(0.08) Zn47(0.08) I413(0.08)
7.a Secondary CH2 refined with riding coordinates:
 C13A(H13A,H13B)
7.b Aromatic/amide H refined with riding coordinates:
 C341(H341), C337(H337), C322(H322), C356(H356), C353(H353), C340(H340),
 C389(H389), C354(H354), C323(H323), C304(H304), C351(H351), C311(H311),
 C355(H355), C350(H350), C320(H320), C328(H328), C318(H318), C348(H348),
 C364(H364), C338(H338), C310(H310), C315(H315), C373(H373), C336(H336),
 C349(H349), C329(H329), C313(H313), C312(H312), C319(H319), C331(H331),
 C314(H314), C382(H382), C346(H346), C390(H390), C394(H394), C359(H359),
 C384(H384), C333(H333), C374(H374), C335(H335), C365(H365), C317(H317),
 C404(H404), C405(H405), C6A(H6A), C358(H358), C1A(H1AA), C305(H305),
 C385(H385), C302(H302), C2A(H2A), C376(H376), C301(H301), C3A(H3A), C332(H332),
  C377(H377), C11A(H11A), C9A(H9A), C383(H383), C347(H347), C401(H401),
 C368(H368), C330(H330), C387(H387), C386(H386), C403(H403), C369(H369),
 C371(H371), C395(H395), C391(H391), C402(H402), C366(H366), C372(H372),
 C367(H367), C10A(H10A), C400(H400), C407(H407), C408(H408), C392(H392)
7.c Tetrahedral OH refined with riding coordinates:
 O1A(H1A)
7.d Idealised Me refined with everything fixed:
 C15A(H15A,H15B,H15C), C14A(H14A,H14B,H14C)
;
_shelx_res_checksum              4862
_shelx_hkl_checksum              73938
_olex2_date_sample_data_collection 2023-10-03
_olex2_date_sample_submission    2023-10-03
_olex2_submission_original_sample_id 25_5_96a
_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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 3.543
_oxdiff_exptl_absorpt_empirical_full_min 0.255