Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.
Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej; Physical chemistry chemical physics : PCCP 19 (2017) 9086–9091; doi:10.1039/c7cp00593h

data_7227785
_publ_section_title
;
 Pressure inverse solubility and polymorphism of an edible
 \g-cyclodextrin-based metal-organic framework.
;
_journal_issue                   13
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              9086
_journal_page_last               9091
_journal_paper_doi               10.1039/c7cp00593h
_journal_volume                  19
_journal_year                    2017
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C48 H80 O40, 2(KOH)'
_chemical_formula_sum            'C48 H82 K2 O42'
_chemical_formula_weight         1409.34
_chemical_name_common            '\g-cyclodextrin-metal-organic framework'
_chemical_name_systematic
'catena-((\m8-\g-Cyclodextrin)-di-potassium dihydroxide)'
_space_group_crystal_system      trigonal
_space_group_IT_number           155
_space_group_name_Hall           'R 3 2"'
_space_group_name_H-M_alt        'R 3 2'
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-01-19
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            18
_cell_length_a                   43.6764(14)
_cell_length_b                   43.6764(14)
_cell_length_c                   28.1864(9)
_cell_measurement_reflns_used    21640
_cell_measurement_temperature    295
_cell_measurement_theta_max      15.4630
_cell_measurement_theta_min      2.2120
_cell_volume                     46565(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      'methanol:water mother liquor'
_diffrn_ambient_temperature      295.0
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.980
_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    -90.00  38.00   0.40    0.40    --   30.00  65.00 -80.00  320
  2  \f    -80.00  40.00   0.40    0.40  38.00  30.00  65.00    --   300
  3  \w    -90.00  38.00   0.40    0.40    --   30.00  65.00  40.00  320
  4  \f     40.00 160.00   0.40    0.40  38.00  30.00  65.00    --   300
  5  \w    -90.00  38.00   0.40    0.40    --   30.00  65.00 160.00  320
  6  \w    -90.00  38.00   0.40    0.40    --   30.00  30.00-160.00  320
  7  \f    -90.00 174.00   0.40    0.40  38.00  30.00   0.00    --   660
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Newport IS4CCD (4 circle), Pilatus 300K'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0111512000
_diffrn_orient_matrix_UB_12      0.0024165000
_diffrn_orient_matrix_UB_13      -0.0186823000
_diffrn_orient_matrix_UB_21      0.0117344000
_diffrn_orient_matrix_UB_22      0.0167165000
_diffrn_orient_matrix_UB_23      0.0082136000
_diffrn_orient_matrix_UB_31      0.0083647000
_diffrn_orient_matrix_UB_32      -0.0068265000
_diffrn_orient_matrix_UB_33      0.0134041000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40108
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        15.372
_diffrn_reflns_theta_max         15.372
_diffrn_reflns_theta_min         1.967
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.904
_exptl_crystal_description       cube
_exptl_crystal_F_000             13392
_exptl_crystal_preparation
'Crystallised from water solution by methanol vapour diffusion'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details
;
 Flack x determined using 1915 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.19(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     810
_refine_ls_number_reflns         4856
_refine_ls_number_restraints     1229
_refine_ls_restrained_S_all      3.052
_refine_ls_R_factor_all          0.1379
_refine_ls_R_factor_gt           0.1354
_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/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3715
_refine_ls_wR_factor_ref         0.3798
_reflns_Friedel_coverage         0.871
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                4688
_reflns_number_total             4856
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cp00593h2.cif
_cod_data_source_block           CDMOF_b_295K
_cod_depositor_comments
'Adding full bibliography for 7227776--7227790.cif.'
_cod_database_code               7227785
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C48 H82 K2 O40'
_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 O(H) groups
2. Restrained distances
 C41-C42
 1.5 with sigma of 0.02
 C65-C66
 1.5 with sigma of 0.02
 C54-C55
 1.5 with sigma of 0.02
 C2-C1
 1.5 with sigma of 0.02
 C23-C24
 1.5 with sigma of 0.02
 O14-C14
 1.45 with sigma of 0.02
 C2-O5
 2.5 with sigma of 0.02
 O5-C1
 1.45 with sigma of 0.02
 C21-C22
 1.5 with sigma of 0.02
 C23-C22
 1.5 with sigma of 0.02
 C15-C16
 1.5 with sigma of 0.02
 C26-C25
 1.5 with sigma of 0.02
 C31-O44
 1.45 with sigma of 0.02
 C44-C45
 1.5 with sigma of 0.02
 C55-C56
 1.5 with sigma of 0.02
 O56-C56
 1.45 with sigma of 0.005
 O63-C63
 1.45 with sigma of 0.005
 C62-C63
 1.5 with sigma of 0.02
 C62-C61
 1.5 with sigma of 0.02
 C74-C75
 1.5 with sigma of 0.02
 C72-C73
 1.5 with sigma of 0.02
 C74-C73
 1.5 with sigma of 0.005
 C13-C14
 1.5 with sigma of 0.02
 C13-C12
 1.5 with sigma of 0.02
 C75-C76
 1.5 with sigma of 0.02
 O76-C76
 1.45 with sigma of 0.005
 C12-K001
 3.7 with sigma of 0.02
 C72-O72
 1.45 with sigma of 0.02
 C73-O73
 1.45 with sigma of 0.02
 C42-C43
 1.5 with sigma of 0.02
 C44-C43
 1.5 with sigma of 0.02
 C26-O26
 1.45 with sigma of 0.005
 C11-C12
 1.5 with sigma of 0.02
 O15-C11
 1.45 with sigma of 0.02
 C12-O12
 1.45 with sigma of 0.02
 O34-C21
 1.45 with sigma of 0.02
 C15-O15
 1.45 with sigma of 0.02
 O24-C11
 1.45 with sigma of 0.02
 C1-O14
 1.45 with sigma of 0.02
 C41-C54
 2.5 with sigma of 0.02
 C71-C72
 1.5 with sigma of 0.02
 C71-O4
 1.45 with sigma of 0.02
 C65-C64
 1.5 with sigma of 0.02
 C65-O65
 1.45 with sigma of 0.02
 C6-C5
 1.5 with sigma of 0.005
 O65-C61
 1.45 with sigma of 0.02
 C63-C64
 1.5 with sigma of 0.01
 C64-C63
 1.5 with sigma of 0.02
 C24-C25
 1.5 with sigma of 0.02
 C14-C15
 1.5 with sigma of 0.02
 C4-C1
 3.5 with sigma of 0.02
 C4-C5
 1.5 with sigma of 0.005
 O44-C44
 1.45 with sigma of 0.02
 C53-C52
 1.5 with sigma of 0.02
 O24-C24
 1.45 with sigma of 0.02
 O74-C61
 1.45 with sigma of 0.02
 O14-C1
 1.45 with sigma of 0.02
 O2-C2
 1.45 with sigma of 0.02
 C6-O6
 1.45 with sigma of 0.02
 O16-C16
 1.45 with sigma of 0.01
 O43-C43
 1.45 with sigma of 0.02
 C43-O43
 1.45 with sigma of 0.01
 O22-C22
 1.45 with sigma of 0.02
 O25-C25
 1.45 with sigma of 0.02
 C21-O25
 1.45 with sigma of 0.02
 O66-C66
 1.45 with sigma of 0.02
 C45-C46
 1.5 with sigma of 0.02
 C46-O46
 1.45 with sigma of 0.02
 C31-O35
 1.45 with sigma of 0.005
 O42-C42
 1.45 with sigma of 0.02
 C36-O36
 1.45 with sigma of 0.02
 O62-C62
 1.45 with sigma of 0.02
 C4-O4
 1.45 with sigma of 0.02
 C2-C3
 1.5 with sigma of 0.02
 C4-C3
 1.5 with sigma of 0.005
 C5-C3
 2.5 with sigma of 0.02
 O3-C3
 1.45 with sigma of 0.02
 C35-O35
 1.45 with sigma of 0.01
 O23-C23
 1.45 with sigma of 0.02
 C35-C36
 1.5 with sigma of 0.02
 C53-C54
 1.5 with sigma of 0.02
 C71-O75
 1.45 with sigma of 0.02
 O75-C75
 1.45 with sigma of 0.01
 O15-C15
 1.45 with sigma of 0.01
 C51-O55
 1.45 with sigma of 0.02
 C64-O64
 1.45 with sigma of 0.02
 C74-O74
 1.5 with sigma of 0.02
 C64-C65
 1.5 with sigma of 0.02
 O64-C64
 1.45 with sigma of 0.02
 C51-C52
 1.5 with sigma of 0.02
 C31-C32
 1.5 with sigma of 0.02
 C34-O34
 1.45 with sigma of 0.02
 O34-C34
 1.45 with sigma of 0.02
 C35-C34
 1.5 with sigma of 0.01
 C33-O35
 3 with sigma of 0.02
 C33-C34
 1.5 with sigma of 0.02
 O33-C33
 1.45 with sigma of 0.01
 O33-O32
 2.4 with sigma of 0.02
 C33-C32
 1.5 with sigma of 0.01
 C11-C13
 2.5 with sigma of 0.04
 C12-O15
 2.5 with sigma of 0.04
 O24-O15
 2.5 with sigma of 0.04
 O24-C12
 2.5 with sigma of 0.04
 C56-O55
 2.5 with sigma of 0.04
 C56-C54
 2.5 with sigma of 0.04
 C73-C71
 2.5 with sigma of 0.04
 C61-O62
 2.5 with sigma of 0.04
 O62-C63
 2.5 with sigma of 0.04
 C24-C11
 2.5 with sigma of 0.04
 C5-C1
 2.5 with sigma of 0.04
 O5-C6
 2.5 with sigma of 0.04
 C6-C4
 2.5 with sigma of 0.04
 C16-O15
 2.5 with sigma of 0.04
 C16-C14
 2.5 with sigma of 0.04
 C44-O45
 2.5 with sigma of 0.04
 C44-C42
 2.5 with sigma of 0.04
 C45-C41
 2.5 with sigma of 0.04
 C45-C43
 2.5 with sigma of 0.04
 C66-C64
 2.5 with sigma of 0.04
 C66-O65
 2.5 with sigma of 0.04
 C65-C63
 2.5 with sigma of 0.04
 C65-C61
 2.5 with sigma of 0.04
 C75-O76
 2.5 with sigma of 0.04
 C76-O75
 2.5 with sigma of 0.04
 C76-C74
 2.5 with sigma of 0.04
 C72-O4
 2.5 with sigma of 0.04
 O4-O75
 2.5 with sigma of 0.04
 O72-C71
 2.5 with sigma of 0.04
 O72-C73
 2.5 with sigma of 0.04
 C72-O75
 2.5 with sigma of 0.04
 C72-C74
 2.5 with sigma of 0.04
 C11-C24
 2.6 with sigma of 0.04
 C71-C4
 2.5 with sigma of 0.01
 O44-C45
 2.5 with sigma of 0.04
 O44-C43
 2.5 with sigma of 0.04
 O32-C31
 2.5 with sigma of 0.04
 C64-C51
 2.3 with sigma of 0.04
 C51-C64
 2.4 with sigma of 0.04
 C1-C14
 2.6 with sigma of 0.04
 C74-C61
 2.6 with sigma of 0.04
 C5-O6
 2.5 with sigma of 0.04
 O16-C15
 2.5 with sigma of 0.04
 C14-C1
 2.6 with sigma of 0.02
 C21-C23
 2.5 with sigma of 0.04
 O43-C44
 2.5 with sigma of 0.04
 O43-C42
 2.5 with sigma of 0.04
 O22-C23
 2.5 with sigma of 0.04
 O25-C22
 2.5 with sigma of 0.04
 C2-O3
 2.5 with sigma of 0.04
 C25-C21
 2.5 with sigma of 0.04
 C25-C23
 2.5 with sigma of 0.04
 C46-O45
 2.5 with sigma of 0.04
 C46-C44
 2.5 with sigma of 0.04
 O46-C45
 2.5 with sigma of 0.04
 O44-O35
 2.5 with sigma of 0.04
 O22-C21
 2.5 with sigma of 0.04
 C23-C21
 2.5 with sigma of 0.04
 C4-C2
 2.5 with sigma of 0.04
 C4-C71
 2.6 with sigma of 0.02
 O3-C4
 2.5 with sigma of 0.04
 C5-C3
 2.5 with sigma of 0.04
 C3-C1
 2.4 with sigma of 0.04
 O34-C35
 2.5 with sigma of 0.04
 C31-C35
 2.5 with sigma of 0.04
 O36-C35
 2.4 with sigma of 0.01
 C35-C31
 2.4 with sigma of 0.01
 C35-O34
 2.4 with sigma of 0.01
 O23-C22
 2.5 with sigma of 0.04
 O23-C24
 2.5 with sigma of 0.04
 C36-O35
 2.5 with sigma of 0.04
 C75-C71
 2.5 with sigma of 0.04
 C15-C11
 2.5 with sigma of 0.04
 O15-C12
 2.5 with sigma of 0.04
 O15-C14
 2.5 with sigma of 0.04
 C71-C75
 2.5 with sigma of 0.04
 O75-C72
 2.5 with sigma of 0.04
 O75-C74
 2.5 with sigma of 0.04
 C51-C53
 2.5 with sigma of 0.04
 C52-O55
 2.5 with sigma of 0.04
 C51-C55
 2.5 with sigma of 0.04
 C64-C62
 2.5 with sigma of 0.04
 O44-C32
 2.5 with sigma of 0.04
 C32-O35
 2.5 with sigma of 0.04
 C21-C34
 2.5 with sigma of 0.04
 C32-C34
 2.5 with sigma of 0.04
 C34-C32
 2.5 with sigma of 0.04
 C34-O35
 2.5 with sigma of 0.04
 C34-C21
 2.4 with sigma of 0.04
 C36-C34
 2.5 with sigma of 0.04
 C32-O33
 2.5 with sigma of 0.04
 C34-O33
 2.5 with sigma of 0.04
 O33-C32
 2.6 with sigma of 0.01
 O33-C34
 2.6 with sigma of 0.01
 O34-C33
 2.5 with sigma of 0.04
 C33-C31
 2.5 with sigma of 0.04
 C33-O34
 2.5 with sigma of 0.04
 C31-C33
 2.5 with sigma of 0.04
 C33-O32
 2.5 with sigma of 0.04
 C33-C35
 2.5 with sigma of 0.04
 C35-C33
 2.4 with sigma of 0.02
3. Rigid bond restraints
 C44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 OA, OB
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O4: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.005
C44: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.005
O52: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
O5 \\sim O6 \\sim O12 \\sim O13 \\sim O14 \\sim O15 \\sim O16 \\sim O22 \\sim
O23 \\sim O24 \\sim O25 \\sim O26 \\sim O32: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04
O2 \\sim O3: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
C45 \\sim C46 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim
C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C71 \\sim C72 \\sim
C73 \\sim C74 \\sim C75 \\sim C76: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04
OA \\sim OB: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
O46: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
O34 \\sim O35: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
O53 \\sim O54 \\sim O55 \\sim O56 \\sim O62 \\sim O63 \\sim O64 \\sim O65 \\sim
O66 \\sim O72 \\sim O73 \\sim O74 \\sim O75 \\sim O76: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C11 \\sim C12 \\sim C13
\\sim C14 \\sim C15 \\sim C16 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C41
\\sim C42 \\sim C43: within 2A with sigma of 0.02 and sigma for terminal atoms
of 0.04
Uanis(C44) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of
0.00001
Uanis(C45) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.0001
: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O46) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O36) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O33) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Uiso(OA)=Uiso(OB)=FVAR(1)
 Fixed U11: C44(0.204927)
 Fixed U13: C44(0.104258)
 Fixed U22: C44(0.2037)
 Fixed X: C3(0.72001) C35(0.90214)
 Fixed Y: C3(0.65503) C35(0.54048)
 Fixed Z: C3(0.48914) C35(0.53339)
7.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C31(H31),
  C32(H32), C33(H33), C34(H34), C35(H35), C41(H41), C42(H42), C43(H43),
 C44(H44), C45(H45), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C61(H61),
  C62(H62), C63(H63), C64(H64), C65(H65), C71(H71), C72(H72), C73(H73),
 C74(H74), C75(H75)
7.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C16(H16A,H16B), C26(H26A,H26B), C36(H36A,H36B), C46(H46A,H46B),
 C56(H56A,H56B), C66(H66A,H66B), C76(H76A,H76B)
7.c Tetrahedral OH refined with riding coordinates:
 O2(H2A), O3(H3A), O6(H6), O12(H12A), O13(H13A), O16(H16), O22(H22A),
 O23(H23A), O26(H26), O32(H32A), O33(H33A), O36(H36), O42(H42A), O43(H43A),
 O46(H46), O52(H52A), O53(H53A), O56(H56), O62(H62A), O63(H63A), O66(H66),
 O72(H72A), O73(H73A), O76(H76)
;
_olex2_exptl_crystal_mounting_method
'Coated in a mother liquor and mounted in a quartx capillary '
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 3.333
_oxdiff_exptl_absorpt_empirical_full_min 0.191