Modulation of σ-Alkane Interactions in [Rh(L<sub>2</sub>)(alkane)]<sup>+</sup> Solid-State Molecular Organometallic (SMOM) Systems by Variation of the Chelating Phosphine and Alkane: Access to η<sup>2</sup>,η<sup>2</sup>-σ-Alkane Rh(I), η<sup>1</sup>-σ-Alkane Rh(III) Complexes, and Alkane Encapsulation.
Martínez-Martínez, Antonio J; Tegner, Bengt E.; McKay, Alasdair I.; Bukvic, Alexander J.; Rees, Nicholas H.; Tizzard, Graham J.; Coles, Simon J.; Warren, Mark R.; Macgregor, Stuart A.; Weller, Andrew S.; Journal of the American Chemical Society 140 (2018) 14958–14970; doi:10.1021/jacs.8b09364

data_4133300
_publ_section_title
;
 Modulation of \s-Alkane Interactions in
 [Rh(L<sub>2</sub>)(alkane)]<sup>+</sup> Solid-State Molecular
 Organometallic (SMOM) Systems by Variation of the Chelating Phosphine and
 Alkane: Access to \h<sup>2</sup>,\h<sup>2</sup>-\s-Alkane Rh(I),
 \h<sup>1</sup>-\s-Alkane Rh(III) Complexes, and Alkane Encapsulation.
;
_journal_issue                   44
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14958
_journal_page_last               14970
_journal_paper_doi               10.1021/jacs.8b09364
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety
'0.5(C36 H62 P2 Rh), 0.25(C136 H148 B2 F48 P4 Rh2), 0.5(C32 H12 B F24)'
_chemical_formula_sum            'C68 H74 B F24 P2 Rh'
_chemical_formula_weight         1522.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-08-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.729(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   20.2541(5)
_cell_length_b                   17.6079(3)
_cell_length_c                   79.0504(15)
_cell_measurement_reflns_used    25973
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      76.2400
_cell_measurement_theta_min      4.3620
_cell_volume                     27997.7(10)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_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    -48.00  29.25   0.75    7.50    --  -41.90  37.00-180.00  103
  2  \w     52.00  87.25   0.75    7.50    --   41.90-125.00-180.00   47
  3  \w   -119.00  -5.00   0.75    7.50    --  -41.90 -19.00   0.00  152
  4  \w     39.00  90.00   0.75   35.00    --  111.00 -30.00-180.00   68
  5  \w     77.00 103.25   0.75   35.00    --  111.00 -94.00-120.00   35
  6  \w     66.00 117.00   0.75   35.00    --  111.00-125.00 -90.00   68
  7  \w     82.00 112.00   0.75   35.00    --  111.00-125.00   0.00   40
  8  \w     49.00  80.50   0.75   35.00    --  111.00 -30.00   0.00   42
  9  \w     40.00  76.00   0.75   35.00    --  111.00 -45.00   0.00   48
 10  \w     43.00  74.50   0.75   35.00    --  111.00 -45.00 -30.00   42
 11  \w     41.00 107.00   0.75   35.00    --  111.00 -94.00  30.00   88
 12  \w     41.00  84.50   0.75   35.00    --  111.00 -45.00  90.00   58
 13  \w     32.00 147.50   0.75   35.00    --  111.00 -15.00  30.00  154
 14  \w    136.00 171.25   0.75   35.00    --  111.00 125.00-120.00   47
 15  \w    102.00 128.25   0.75   35.00    --  111.00 125.00-120.00   35
 16  \w     36.00  90.00   0.75   35.00    --  111.00 -30.00 -90.00   72
 17  \w     37.00  80.50   0.75   35.00    --  111.00 -94.00-150.00   58
 18  \w    -20.00  28.00   0.75    7.50    --  -41.90  37.00 -30.00   64
 19  \w     27.00  57.00   0.75    7.50    --   41.90-125.00-120.00   40
 20  \w     39.00  85.50   0.75    7.50    --   41.90-125.00  60.00   62
 21  \w      1.00  58.00   0.75    7.50    --   41.90 -99.00 -60.00   76
 22  \w     56.00  98.00   0.75   35.00    --  111.00 -77.00-120.00   56
 23  \w     50.00  82.25   0.75   35.00    --  111.00-125.00 150.00   43
 24  \w     56.00  97.25   0.75   35.00    --  111.00 -45.00-120.00   55
 25  \w     61.00  90.25   0.75   35.00    --  111.00 -30.00-150.00   39
 26  \w     92.00 135.50   0.75   35.00    --  111.00  30.00  30.00   58
 27  \w     41.00  84.50   0.75   35.00    --  111.00 -94.00-180.00   58
 28  \w     85.00 118.00   0.75   35.00    --  111.00-125.00  30.00   44
 29  \w     31.00 113.50   0.75   35.00    --  111.00   0.00 150.00  110
 30  \w    129.00 173.25   0.75   35.00    --  111.00   0.00 150.00   59
 31  \w     60.00  90.00   0.75   35.00    --  111.00 -61.00 -60.00   40
 32  \w     93.00 119.25   0.75   35.00    --  111.00-125.00-150.00   35
 33  \w     61.00 113.50   0.75   35.00    --  111.00-125.00 120.00   70
 34  \w     85.00 141.25   0.75   35.00    --  111.00 -77.00  60.00   75
 35  \w     98.00 124.25   0.75   35.00    --  111.00 -61.00 -60.00   35
 36  \w     52.00  78.25   0.75   35.00    --  111.00 -45.00-180.00   35
 37  \w     36.00  68.25   0.75   35.00    --  111.00 -30.00 150.00   43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0230484000
_diffrn_orient_matrix_UB_12      -0.0281042000
_diffrn_orient_matrix_UB_13      -0.0181936000
_diffrn_orient_matrix_UB_21      -0.0719846000
_diffrn_orient_matrix_UB_22      -0.0052108000
_diffrn_orient_matrix_UB_23      0.0043926000
_diffrn_orient_matrix_UB_31      -0.0123800000
_diffrn_orient_matrix_UB_32      0.0827068000
_diffrn_orient_matrix_UB_33      -0.0058848000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       99
_diffrn_reflns_limit_l_min       -99
_diffrn_reflns_number            146745
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.610
_diffrn_reflns_theta_min         3.437
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.327
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_description       prism
_exptl_crystal_F_000             12448
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.633
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1919
_refine_ls_number_reflns         29180
_refine_ls_number_restraints     1580
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0867P)^2^+47.5667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1538
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24782
_reflns_number_total             29180
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b09364_si_002.cif
_cod_data_source_block           4-NBD
_cod_database_code               4133300
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C54 H66 Rh1 B1 P2 F24'
_shelx_estimated_absorpt_t_max   0.732
_shelx_estimated_absorpt_t_min   0.586
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 F7-F8 \\sim F7-F9 \\sim F8-F9 \\sim F9A-F8A \\sim F9A-F7A \\sim F8A-F7A
 with sigma of 0.04
 C51-F7 \\sim C51-F8 \\sim C51-F9 \\sim C51-F9A \\sim C51-F8A \\sim C51-F7A
 with sigma of 0.02
 F1-F2 \\sim F1-F3 \\sim F2-F3 \\sim F1A-F2A \\sim F1A-F3A \\sim F2A-F3A
 with sigma of 0.04
 C43-F1 \\sim C43-F2 \\sim C43-F3 \\sim C43-F1A \\sim C43-F2A \\sim C43-F3A
 with sigma of 0.02
 F37-F38 \\sim F37-F39 \\sim F38-F39 \\sim F37A-F39A \\sim F37A-F38A \\sim
F39A-F38A
 with sigma of 0.04
 C135-F37 \\sim C135-F38 \\sim C135-F39 \\sim C135-F37A \\sim C135-F39A \\sim
C135-F38A
 with sigma of 0.02
 F31-F32 \\sim F32-F33 \\sim F33-F31 \\sim F31A-F32A \\sim F32A-F33A \\sim
F33A-F31A \\sim F31B-F32B ~
 F32B-F33B \\sim F33B-F31B
 with sigma of 0.02
 F26A-F27A \\sim F26A-F25A \\sim F26B-F27B \\sim F26B-F25B \\sim F26-F25 \\sim
F26-F27 \\sim F25-F27 ~
 F27B-F25B \\sim F27A-F25A
 with sigma of 0.04
 C111-F31 \\sim C111-F32 \\sim C111-F33 \\sim C111-F31A \\sim C111-F32A \\sim
C111-F33A \\sim C111-
 F32B \\sim C111-F33B \\sim C111-F31B
 with sigma of 0.02
 F28-F29 \\sim F28-F30 \\sim F29-F30 \\sim F28A-F29A \\sim F28A-F30A \\sim
F29A-F30A \\sim F28B-F29B ~
 F28B-F30B \\sim F29B-F30B
 with sigma of 0.04
 C120-F28 \\sim C120-F29 \\sim C120-F30 \\sim C120-F28A \\sim C120-F29A \\sim
C120-F30A \\sim F28B-
 C120 \\sim F29B-C120
 with sigma of 0.02
 F46-F47 \\sim F46-F48 \\sim F47-F48 \\sim F46A-F47A \\sim F46A-F48A \\sim
F47A-F48A \\sim F46B-F47B ~
 F46B-F48B \\sim F47B-F48B
 with sigma of 0.04
 C128-F47B \\sim C128-F47A \\sim C128-F48A \\sim C128-F48B \\sim C128-F46 \\sim
C128-F47 \\sim C128-
 F48 \\sim C128-F46A \\sim C128-F46B
 with sigma of 0.02
 C119-F26A \\sim C119-F26B \\sim C119-F26 \\sim C119-F25 \\sim C119-F27B \\sim
C119-F27A \\sim C119-
 F25A \\sim C119-F25B \\sim C119-F27
 with sigma of 0.02
3. Rigid bond restraints
 C43, F1, F2, F3, F1A, F2A, F3A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C120, F28, F29, F30, F28A, F29A, F30A, F28B, F29B, F30B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C51 \\sim F7 \\sim F8 \\sim F9 \\sim F7A \\sim F8A \\sim F9A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.01
C43 \\sim F1 \\sim F2 \\sim F3 \\sim F1A \\sim F2A \\sim F3A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.01
F40 \\sim F41 \\sim F42 \\sim C136: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C135 \\sim F37 \\sim F38 \\sim F39 \\sim F37A \\sim F38A \\sim F39A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.01
C111 \\sim F31 \\sim F32 \\sim F33 \\sim F31A \\sim F32A \\sim F33A \\sim F31B
\\sim F32B \\sim F33B: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.01
C120 \\sim F28 \\sim F29 \\sim F30 \\sim F28A \\sim F29A \\sim F30A \\sim F28B
\\sim F29B \\sim F30B: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.01
C128 \\sim F46 \\sim F47 \\sim F48 \\sim F46A \\sim F47A \\sim F48A \\sim F46B
\\sim F47B \\sim F48B: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.01
C119 \\sim F25 \\sim F26 \\sim F27 \\sim F25A \\sim F26A \\sim F27A \\sim F25B
\\sim F26B \\sim F27B: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.01
Uanis(Rh1) = Uanis(Rh1A)
Uanis(P1A) = Uanis(P2)
Uanis(P2A) = Uanis(P1)
Uanis(F32B) = Uanis(F32)
Uanis(F31B) = Uanis(F31)
Uanis(F33A) = Uanis(F33)
Uanis(F33) = Uanis(F33B)
Uanis(F32) = Uanis(F32B)
Uanis(F31) = Uanis(F31B)
Uanis(F25) = Uanis(F25A)
Uanis(F26) = Uanis(F26A)
Uanis(F27) = Uanis(F27A)
Uanis(F25A) = Uanis(F25B)
Uanis(F26A) = Uanis(F26B)
Uanis(F27A) = Uanis(F27B)
Uanis(F28) = Uanis(F28A)
Uanis(F29) = Uanis(F29A)
Uanis(F30) = Uanis(F30A)
Uanis(F28A) = Uanis(F28B)
Uanis(F29A) = Uanis(F29B)
Uanis(F30A) = Uanis(F30B)
Uanis(F46) = Uanis(F46A)
Uanis(F47) = Uanis(F47A)
Uanis(F48) = Uanis(F48A)
Uanis(F46) = Uanis(F46B)
Uanis(F47) = Uanis(F47B)
Uanis(F48) = Uanis(F48B)
5. Rigid body (RIGU) restrains
 C51, F7, F8, F9, F7A, F8A, F9A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C135, F37, F38, F39, F37A, F38A, F39A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C111, F31, F32, F33, F31A, F32A, F33A, F31B, F32B, F33B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C120, F28, F29, F30, F28A, F29A, F30A, F28B, F29B, F30B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C128, F46, F47, F48, F46A, F47A, F48A, F46B, F47B, F48B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C119, F25, F26, F27, F25A, F26A, F27A, F25B, F26B, F27B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 1*[Sof(F31)+Sof(F32)+Sof(F33)]+1*[Sof(F31A)+Sof(F32A)+Sof(F33A)]+1*[Sof(F31B)+
 Sof(F32B)+Sof(F33B)]=1 with esd of 0.00001
 1*[Sof(F25A)+Sof(F26A)+Sof(F27A)]+1*[Sof(F25B)+Sof(F26B)+Sof(F27B)]+1*
 [Sof(F25)+Sof(F26)+Sof(F27)]=1 with esd of 0.00001
 1*[Sof(F46)+Sof(F47)+Sof(F48)]+1*[Sof(F46A)+Sof(F47A)+Sof(F48A)]+1*[Sof(F46B)+
 Sof(F47B)+Sof(F48B)]=1 with esd of 0.00001
 1*[Sof(F28)+Sof(F29)+Sof(F30)]+1*[Sof(F28A)+Sof(F29A)+Sof(F30A)]+1*[Sof(F28B)+
 Sof(F29B)+Sof(F30B)]=1 with esd of 0.00001
 Sof(Rh1A)=Sof(P1A)=Sof(P2A)=1-FVAR(1)
 Sof(Rh1)=Sof(P1)=Sof(P2)=FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(2)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(3)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(3)
 Sof(F28)=Sof(F29)=Sof(F30)=FVAR(4)
 Sof(F31)=Sof(F32)=Sof(F33)=FVAR(5)
 Sof(F46)=Sof(F47)=Sof(F48)=FVAR(6)
 Sof(F37A)=Sof(F38A)=Sof(F39A)=1-FVAR(7)
 Sof(F37)=Sof(F38)=Sof(F39)=FVAR(7)
 Sof(F31A)=Sof(F32A)=Sof(F33A)=FVAR(8)
 Sof(F31B)=Sof(F32B)=Sof(F33B)=FVAR(9)
 Sof(F25A)=Sof(F26A)=Sof(F27A)=FVAR(10)
 Sof(F25B)=Sof(F26B)=Sof(F27B)=FVAR(11)
 Sof(F46A)=Sof(F47A)=Sof(F48A)=FVAR(12)
 Sof(F46B)=Sof(F47B)=Sof(F48B)=FVAR(13)
 Sof(F28A)=Sof(F29A)=Sof(F30A)=FVAR(14)
 Sof(F28B)=Sof(F29B)=Sof(F30B)=FVAR(15)
 Sof(F25)=Sof(F26)=Sof(F27)=FVAR(16)
7.a Ternary CH refined with riding coordinates:
 C69(H69), C70(H70), C71(H71), C72(H72), C73(H73), C74(H74), C81(H81),
 C87(H87), C93(H93), C99(H99), C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6),
 C13(H13), C19(H19), C25(H25), C31(H31)
7.b Secondary CH2 refined with riding coordinates:
 C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B), C78(H78A,H78B), C79(H79A,
 H79B), C80(H80A,H80B), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B),
 C85(H85A,H85B), C86(H86A,H86B), C88(H88A,H88B), C89(H89A,H89B), C90(H90A,H90B),
  C91(H91A,H91B), C92(H92A,H92B), C94(H94A,H94B), C95(H95A,H95B), C96(H96A,
 H96B), C97(H97A,H97B), C98(H98A,H98B), C100(H10A,H10B), C101(H10C,H10D),
 C102(H10E,H10F), C103(H10G,H10H), C104(H10I,H10J), C7(H7A,H7B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10K,H10L), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B),
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C20(H20A,H20B),
  C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,
 H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B)
7.c Aromatic/amide H refined with riding coordinates:
 C38(H38), C40(H40), C42(H42), C46(H46), C48(H48), C50(H50), C54(H54),
 C56(H56), C58(H58), C62(H62), C64(H64), C66(H66), C106(H106), C108(H108),
 C110(H110), C114(H114), C116(H116), C118(H118), C122(H122), C124(H124),
 C126(H126), C130(H130), C132(H132), C134(H134)
;
_shelx_res_checksum              48838
_shelx_hkl_checksum              37086
_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 1.880
_oxdiff_exptl_absorpt_empirical_full_min 0.712