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_4133294
_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         'C34 H62 P2 Rh, C32 H12 B F24'
_chemical_formula_sum            'C66 H74 B F24 P2 Rh'
_chemical_formula_weight         1498.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_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                 92.2280(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.07170(10)
_cell_length_b                   17.81060(10)
_cell_length_c                   19.83810(10)
_cell_measurement_reflns_used    71319
_cell_measurement_temperature    149.9(4)
_cell_measurement_theta_max      76.1180
_cell_measurement_theta_min      3.0940
_cell_volume                     6733.48(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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      149.9(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_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    -45.00  24.00   1.00    1.00    --  -42.41  38.00 -90.00   69
  2  \w   -116.00 -22.00   1.00    1.00    --  -42.41 -77.00 150.00   94
  3  \w     57.00  96.00   1.00    1.00    --   42.41-178.00   0.00   39
  4  \w   -126.00 -79.00   1.00    1.00    --  -42.41 178.00 -90.00   47
  5  \w     61.00  96.00   1.00    4.00    --  111.00 -95.00 -90.00   35
  6  \w     67.00 109.00   1.00    4.00    --  111.00 -95.00 -60.00   42
  7  \w     55.00  89.00   1.00    4.00    --  111.00 -30.00-150.00   34
  8  \w     65.00  92.00   1.00    4.00    --  111.00 -77.00-180.00   27
  9  \w     93.00 120.00   1.00    4.00    --  111.00-125.00-180.00   27
 10  \w     40.00  99.00   1.00    4.00    --  111.00 -45.00 -90.00   59
 11  \w     78.00 149.00   1.00    4.00    --  111.00  15.00 -60.00   71
 12  \w    104.00 176.00   1.00    4.00    --  111.00  45.00   0.00   72
 13  \w    120.00 150.00   1.00    4.00    --  111.00 125.00 -60.00   30
 14  \w     77.00 160.00   1.00    4.00    --  111.00 152.00-126.00   83
 15  \w     37.00  64.00   1.00    4.00    --  111.00 -30.00   0.00   27
 16  \w     43.00  99.00   1.00    4.00    --  111.00 -45.00   0.00   56
 17  \w     50.00 109.00   1.00    4.00    --  111.00-125.00  60.00   59
 18  \w     80.00 120.00   1.00    4.00    --  111.00-125.00  90.00   40
 19  \w     53.00  96.00   1.00    4.00    --  111.00 -95.00 150.00   43
 20  \w     41.00  66.00   1.00    4.00    --  111.00 -30.00  90.00   25
 21  \w     39.00  91.00   1.00    4.00    --  111.00 -30.00 150.00   52
 22  \w     30.00  86.00   1.00    4.00    --  111.00 -95.00-180.00   56
 23  \w    -69.00  27.00   1.00    1.00    --    2.00 -50.00 -88.30   96
 24  \w      2.00  27.00   1.00    1.00    --   38.00  91.00  80.07   25
 25  \w      1.00  26.00   1.00    1.00    --   38.00  92.00  16.41   25
 26  \w   -112.00 -16.00   1.00    1.00    --  -42.41 -57.00-150.00   96
 27  \w   -128.00 -34.00   1.00    1.00    --  -42.41 178.00  60.00   94
 28  \w     13.00  38.00   1.00    1.00    --   46.00  82.00 -77.42   25
 29  \w     18.00  43.00   1.00    1.00    --   50.00  80.00  58.44   25
 30  \w     17.00  42.00   1.00    1.00    --   50.00  82.00 177.45   25
 31  \w     18.00  43.00   1.00    1.00    --   50.00  81.00 -18.25   25
 32  \w     18.00  43.00   1.00    1.00    --   50.00  80.00 115.34   25
 33  \w     22.00  49.00   1.00    1.00    --   54.00  78.00 -64.20   27
 34  \w     22.00  47.00   1.00    1.00    --   54.00  78.00 145.07   25
 35  \w     75.00 102.00   1.00    1.00    --   58.00  77.00  11.95   27
 36  \w    100.00 130.00   1.00    1.00    --   58.00  76.00-145.71   30
 37  \w     27.00  54.00   1.00    1.00    --   58.00  77.00  11.95   27
 38  \w     27.00  53.00   1.00    1.00    --   58.00  76.00-145.71   26
 39  \w     32.00  59.00   1.00    1.00    --   62.00  76.00  88.89   27
 40  \w     85.00 139.00   1.00    1.00    --   66.00  77.00 -85.53   54
 41  \w     36.00  61.00   1.00    1.00    --   66.00  77.00 -85.53   25
 42  \w    107.00 143.00   1.00    1.00    --   70.00  75.00 128.14   36
 43  \w     40.00  65.00   1.00    1.00    --   70.00  75.00 128.14   25
 44  \w     39.00  65.00   1.00    1.00    --   70.00  76.00 -28.66   26
 45  \w     39.00  65.00   1.00    1.00    --   70.00  75.00  30.71   26
 46  \w     39.00  65.00   1.00    1.00    --   70.00  77.00 153.21   26
 47  \w    118.00 144.00   1.00    1.00    --   70.00  77.00 153.21   26
 48  \w     43.00  69.00   1.00    1.00    --   74.00  75.00  54.71   26
 49  \w     43.00  69.00   1.00    1.00    --   74.00  77.00-169.27   26
 50  \w     43.00  69.00   1.00    1.00    --   74.00  77.00 -71.74   26
 51  \w    122.00 147.00   1.00    1.00    --   74.00  74.00-128.11   25
 52  \w    122.00 148.00   1.00    1.00    --   74.00  77.00-169.27   26
 53  \w     43.00  69.00   1.00    1.00    --   74.00  74.00-128.11   26
 54  \w     43.00 115.00   1.00    1.00    --   74.00  77.00  97.77   72
 55  \w     48.00  92.00   1.00    4.00    --   78.00  71.00 -49.02   44
 56  \w     48.00  73.00   1.00    4.00    --   78.00  76.00  -8.76   25
 57  \w     51.00  77.00   1.00    4.00    --   82.00  77.00-133.42   26
 58  \w     51.00  77.00   1.00    4.00    --   82.00  77.00-106.69   26
 59  \w     86.00 120.00   1.00    4.00    --   82.00  76.00  73.50   34
 60  \w     51.00  82.00   1.00    4.00    --   82.00  76.00  73.50   31
 61  \w     57.00  84.00   1.00    4.00    --   86.00  68.00  26.34   27
 62  \w     57.00  83.00   1.00    4.00    --   86.00  69.00  56.79   26
 63  \w     55.00  81.00   1.00    4.00    --   86.00  75.00 120.52   26
 64  \w     58.00  91.00   1.00    4.00    --   86.00  64.00 -14.35   33
 65  \w     55.00  81.00   1.00    4.00    --   86.00  74.00 159.93   26
 66  \w     66.00 120.00   1.00    4.00    --   94.00  69.00 -75.29   54
 67  \w     63.00  89.00   1.00    4.00    --   94.00  74.00 169.38   26
 68  \w     69.00  96.00   1.00    4.00    --   98.00  66.00  20.85   27
 69  \w    148.00 173.00   1.00    4.00    --  102.00  74.00-178.14   25
 70  \w     71.00  97.00   1.00    4.00    --  102.00  74.00-178.14   26
 71  \w    133.00 160.00   1.00    4.00    --  106.00  74.00 -50.28   27
 72  \w     75.00 101.00   1.00    4.00    --  106.00  74.00 -50.28   26
 73  \w     43.00  76.00   1.00    4.00    --  111.00 -77.00 -90.00   33
 74  \w    121.00 173.00   1.00    4.00    --  111.00 125.00-150.00   52
 75  \w    147.00 173.00   1.00    4.00    --  111.00  77.00-150.00   26
 76  \w     80.00 109.00   1.00    4.00    --  111.00  77.00-150.00   29
 77  \w     80.00 154.00   1.00    4.00    --  111.00  77.00   0.00   74
 78  \w     83.00 158.00   1.00    4.00    --  111.00  61.00-180.00   75
 79  \w     66.00 121.00   1.00    4.00    --  111.00-125.00 -90.00   55
 80  \w    121.00 177.00   1.00    4.00    --  111.00  77.00  60.00   56
 81  \w     80.00 112.00   1.00    4.00    --  111.00  77.00  60.00   32
 82  \w    117.00 174.00   1.00    4.00    --  111.00  61.00-150.00   57
 83  \w     83.00 111.00   1.00    4.00    --  111.00  61.00-150.00   28
 84  \w     84.00 142.00   1.00    4.00    --  111.00 -77.00 -90.00   58
 85  \w     86.00 176.00   1.00    4.00    --  111.00  61.00 150.00   90
 86  \w    144.00 171.00   1.00    4.00    --  111.00  67.00 -93.70   27
 87  \w     80.00 116.00   1.00    4.00    --  111.00  77.00 -90.00   36
 88  \w     83.00 116.00   1.00    4.00    --  111.00  67.00 -93.70   33
 89  \w     82.00 108.00   1.00    4.00    --  111.00  66.00  94.69   26
 90  \w     86.00 121.00   1.00    4.00    --  111.00-125.00 -60.00   35
 91  \w     39.00  79.00   1.00    4.00    --  111.00-125.00 -60.00   40
 92  \w     80.00 106.00   1.00    4.00    --  111.00  77.00  90.00   26
 93  \w    113.00 169.00   1.00    4.00    --  111.00  61.00  30.00   56
 94  \w    152.00 178.00   1.00    4.00    --  111.00  77.00-120.00   26
 95  \w     80.00 109.00   1.00    4.00    --  111.00  77.00-120.00   29
 96  \w    140.00 178.00   1.00    4.00    --  111.00  61.00-120.00   38
 97  \w    132.00 167.00   1.00    4.00    --  111.00  75.00 109.07   35
 98  \w     83.00 119.00   1.00    4.00    --  111.00  61.00-120.00   36
 99  \w    115.00 152.00   1.00    4.00    --  111.00  77.00-180.00   37
100  \w     80.00 102.00   1.00    4.00    --  111.00  75.00 109.07   22
;
_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      0.0426118000
_diffrn_orient_matrix_UB_12      0.0726716000
_diffrn_orient_matrix_UB_13      0.0116399000
_diffrn_orient_matrix_UB_21      -0.0683858000
_diffrn_orient_matrix_UB_22      0.0461439000
_diffrn_orient_matrix_UB_23      -0.0037249000
_diffrn_orient_matrix_UB_31      -0.0065611000
_diffrn_orient_matrix_UB_32      -0.0087794000
_diffrn_orient_matrix_UB_33      0.0767161000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            166393
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.416
_diffrn_reflns_theta_min         3.154
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.448
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'reddish violet'
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       prism
_exptl_crystal_F_000             3064
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1028
_refine_ls_number_reflns         14038
_refine_ls_number_restraints     768
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0476P)^2^+4.8981P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0884
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12972
_reflns_number_total             14038
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b09364_si_002.cif
_cod_data_source_block           2-NBA
_cod_database_code               4133294
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C54 H66 Rh1 B1 F24 P2'
_shelx_estimated_absorpt_t_max   0.626
_shelx_estimated_absorpt_t_min   0.424
_reflns_odcompleteness_completeness 99.99
_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
 C41-F1 \\sim C41-F2 \\sim C41-F3 \\sim C41-F1A \\sim C41-F2A \\sim C41-F3A
 with sigma of 0.02
 F1-F2 \\sim F2-F3 \\sim F3-F1A \\sim F1A-F2A \\sim F2A-F3A \\sim F3A-F1A
 with sigma of 0.04
 C42-F4 \\sim C42-F5 \\sim C42-F6 \\sim C42-F4A \\sim C42-F5A \\sim C42-F6A
 with sigma of 0.02
 F4-F5 \\sim F5-F6 \\sim F6-F4 \\sim F4A-F5A \\sim F5A-F6A \\sim F6A-F4A
 with sigma of 0.04
 C57-F19 \\sim C57-F20 \\sim C57-F21 \\sim C57-F19A \\sim C57-F20A \\sim
C57-F21A
 with sigma of 0.02
 F19-F20 \\sim F20-F21 \\sim F21-F19 \\sim F19A-F20A \\sim F20A-F21A \\sim
F21A-F19A
 with sigma of 0.04
 C58-F22 \\sim C58-F23 \\sim C58-F24 \\sim C58-F22A \\sim C58-F23A \\sim
C58-F24A
 with sigma of 0.02
 F22-F23 \\sim F23-F24 \\sim F24-F22 \\sim F22-F23A \\sim F23A-F24A \\sim
F24A-F22A
 with sigma of 0.04
 C50-F10 \\sim C50-F11 \\sim C50-F12 \\sim C50-F10A \\sim C50-F11A \\sim
C50-F12A
 with sigma of 0.02
 C50-F10 \\sim C50-F11 \\sim C50-F12 \\sim C50-F10B \\sim C50-F11B \\sim
C50-F12B
 with sigma of 0.02
 F10-F11 \\sim F11-F12 \\sim F12-F11 \\sim F10A-F11A \\sim F11A-F12A \\sim
F12A-F11A
 with sigma of 0.04
 F10-F11 \\sim F11-F12 \\sim F12-F11 \\sim F10B-F11B \\sim F11B-F12B \\sim
F12B-F11B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C41 \\sim F1 \\sim F2 \\sim F3 \\sim F1A \\sim F2A \\sim F3A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C42 \\sim F4 \\sim F5 \\sim F6 \\sim F4A \\sim F5A \\sim F6A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C57 \\sim F19 \\sim F20 \\sim F21 \\sim F19A \\sim F20A \\sim F21A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C58 \\sim F22 \\sim F23 \\sim F24 \\sim F22A \\sim F23A \\sim F24A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C50 \\sim F10 \\sim F11 \\sim F12 \\sim F10A \\sim F11A \\sim F12A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.01
C50 \\sim F10 \\sim F11 \\sim F12 \\sim F10B \\sim F11B \\sim F12B: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 C41, F1, F2, F3, F1A, F2A, F3A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C42, F4, F5, F6, F4A, F5A, F6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C57, F19, F20, F21, F19A, F20A, F21A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C58, F22, F23, F24, F22A, F23A, F24A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C50, F10, F11, F12, F10A, F11A, F12A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C50, F10, F11, F12, F10B, F11B, F12B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 1*[Sof(F10)+Sof(F11)+Sof(F12)]+1*[Sof(F10A)+Sof(F11A)+Sof(F12A)]+1*[Sof(F10B)+
 Sof(F11B)+Sof(F12B)]=1 with esd of 0.00001
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=1-FVAR(2)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(2)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(3)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=FVAR(4)
 Sof(F10B)=Sof(F11B)=Sof(F12B)=FVAR(5)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=1-FVAR(6)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(6)
 Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(7)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(7)
6.a Ternary CH refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C14(H14), C23(H23), C29(H29)
6.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,
 H11B), C12(H12A,H12B), C13(H13A,H13B), C15(H15A,H15B), C16(H16A,H16B),
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
  C22(H22A,H22B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B),
 C33(H33A,H33B), C34(H34A,H34B)
6.c Aromatic/amide H refined with riding coordinates:
 C36(H36), C38(H38), C40(H40), C44(H44), C46(H46), C48(H48), C52(H52),
 C54(H54), C56(H56), C60(H60), C62(H62), C64(H64)
;
_shelx_res_checksum              68840
_shelx_hkl_checksum              81722
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.629
_oxdiff_exptl_absorpt_empirical_full_min 0.632