Tailored homo- and hetero- lanthanide porphyrin dimers: a synthetic strategy for integrating multiple spintronic functionalities into a single molecule.
Le Roy, Jennifer J.; Cremers, Jonathan; Thomlinson, Isabel A.; Slota, Michael; Myers, William K.; Horton, Peter H.; Coles, Simon J.; Anderson, Harry L.; Bogani, Lapo; Chemical science 9 (2018) 8474–8481; doi:10.1039/c8sc03762k

data_1550068
_publ_section_title
;
 Tailored homo- and hetero- lanthanide porphyrin dimers: a synthetic
 strategy for integrating multiple spintronic functionalities into a
 single molecule.
;
_journal_issue                   45
_journal_name_full               'Chemical science'
_journal_page_first              8474
_journal_page_last               8481
_journal_paper_doi               10.1039/c8sc03762k
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C87 H127 Co Gd N4 O9 P3 Si2'
_chemical_formula_sum            'C87 H127 Co Gd N4 O9 P3 Si2'
_chemical_formula_weight         1738.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-02-24
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2017.02.06 svn.r3384 for OlexSys, GUI svn.r5312)
;
_audit_update_record
;
2017-07-27 deposited with the CCDC.
2018-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.1056(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.25392(13)
_cell_length_b                   38.80173(18)
_cell_length_c                   16.36512(11)
_cell_measurement_reflns_used    128519
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.6180
_cell_measurement_theta_min      3.0450
_cell_volume                     9017.85(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9g (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    'ShelXD (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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   -106.00  22.00   0.50   10.00    --  -16.70 -72.00   0.00  256
  2  \w   -106.00  17.00   0.50   10.00    --  -16.70 -38.00-150.00  246
  3  \w    -55.00  73.00   0.50   10.00    --  -16.70  72.00   0.00  256
  4  \w   -106.00  22.00   0.50   10.00    --  -16.70 -72.00 150.00  256
  5  \w    -55.00  73.00   0.50   10.00    --  -16.70  72.00-150.00  256
  6  \w    -55.00  73.00   0.50   10.00    --  -16.70  72.00 -90.00  256
  7  \w    -55.00  73.00   0.50   10.00    --  -16.70  72.00  90.00  256
  8  \w    -52.00  73.00   0.50   10.00    --  -16.70  57.00 -30.00  250
  9  \w   -106.00  17.00   0.50   10.00    --  -16.70 -38.00   0.00  246
 10  \w   -106.00  19.00   0.50   10.00    --  -16.70 -57.00-150.00  250
 11  \w    -50.00  73.00   0.50   10.00    --  -16.70  38.00 120.00  246
 12  \w    -50.00  73.00   0.50   10.00    --  -16.70  38.00-180.00  246
 13  \w    -55.00  73.00   0.50   10.00    --  -16.70  72.00 150.00  256
 14  \w   -106.00  46.00   0.50   10.00    --  -16.70   0.00-180.00  304
 15  \w    -50.00  73.00   0.50   10.00    --  -16.70  38.00-120.00  246
;
_diffrn_measurement_device       'four-circle \k goniometer'
_diffrn_measurement_device_type
'Rigaku FRE+ equipped with HF Varimax confocal mirrors and an AFC12 goniometer and HG Saturn 724+ detector'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0007666500
_diffrn_orient_matrix_UB_12      -0.0014606500
_diffrn_orient_matrix_UB_13      -0.0435787000
_diffrn_orient_matrix_UB_21      0.0040389000
_diffrn_orient_matrix_UB_22      0.0181629000
_diffrn_orient_matrix_UB_23      -0.0015610000
_diffrn_orient_matrix_UB_31      0.0497607000
_diffrn_orient_matrix_UB_32      -0.0014991000
_diffrn_orient_matrix_UB_33      0.0236774000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, HF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            199380
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.849
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.9g (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       plate
_exptl_crystal_F_000             3652
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.498(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1266
_refine_ls_number_reflns         20662
_refine_ls_number_restraints     4110
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_gt           0.0191
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0254P)^2^+6.1089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0477
_refine_ls_wR_factor_ref         0.0477
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                20621
_reflns_number_total             20662
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc03762k2.cif
_cod_data_source_block           P1Gd
_cod_depositor_comments
'Adding full bibliography for 1550065--1550077.cif.'
_cod_original_cell_volume        9017.84(13)
_cod_database_code               1550068
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C60H88CoGdN4 O9P3Si2 (C12 H18)2'
_chemical_oxdiff_usercomment     Gd-Por
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.502(4)
 0.498(4)
2. 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
3. Restrained distances
 P101-O104 \\sim P101-O105 \\sim P102-O106 \\sim P102-O107 \\sim P103-O108
\\sim P103-O109
 with sigma of 0.01
 P201-O204 \\sim P201-O205 \\sim P202-O206 \\sim P202-O207 \\sim P203-O208
\\sim P203-O209
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(O204) = Uanis(C201) = Uanis(C202) = Uanis(O205) = Uanis(C203) =
Uanis(C204) = Uanis(O206) = Uanis(C205) = Uanis(C206) = Uanis(O207) =
Uanis(C207) = Uanis(C208) = Uanis(O208) = Uanis(C209) = Uanis(C210) =
Uanis(O209) = Uanis(C211) = Uanis(C212)
Uanis(O304) = Uanis(C301) = Uanis(C302)
Uanis(O305) = Uanis(C303) = Uanis(C304)
Uanis(O306) = Uanis(C305) = Uanis(C306)
Uanis(O307) = Uanis(C307) = Uanis(C308)
Uanis(O308) = Uanis(C309) = Uanis(C310)
Uanis(O309) = Uanis(C311) = Uanis(C312)
Uanis(O104) = Uanis(C101) = Uanis(C102)
Uanis(O105) = Uanis(C103) = Uanis(C104)
Uanis(O106) = Uanis(C105) = Uanis(C106)
Uanis(O107) = Uanis(C107) = Uanis(C108)
Uanis(O108) = Uanis(C109) = Uanis(C110)
Uanis(O109) = Uanis(C111) = Uanis(C112)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{P101, P102, P103, O101, O102, O103, O104, O105, O106, O107, O108, O109, C101,
C102, C103, C104, C105, C106, C107, C108, C109, C110, C111, C112} sigma for
1-2: 0.01, 1-3: 0.04
as
{P301, P302, P303, O301, O302, O303, O304, O305, O306, O307, O308, O309, C301,
C302, C303, C304, C305, C306, C307, C308, C309, C310, C311, C312}
{P101, P102, P103, O101, O102, O103, O104, O105, O106, O107, O108, O109, C101,
C102, C103, C104, C105, C106, C107, C108, C109, C110, C111, C112} sigma for
1-2: 0.01, 1-3: 0.04
as
{P201, P202, P203, O201, O202, O203, O204, O205, O206, O207, O208, O209, C201,
C202, C203, C204, C205, C206, C207, C208, C209, C210, C211, C212}
{C67, C68, C69, C70} sigma for 1-2: 0.02, 1-3: 0.04
as
{C67A, C68A, C69A, C70A}
{C40, C41, C42} sigma for 1-2: 0.02, 1-3: 0.04
as
{C40A, C41A, C42A}
7. Others
 1*[Sof(P101)+Sof(P102)+Sof(P103)+Sof(O101)+Sof(O102)+Sof(O103)+Sof(O104)+
 Sof(O105)+Sof(O106)+Sof(O107)+Sof(O108)+Sof(O109)+Sof(C101)+Sof(H10A)+
 Sof(H10B)+Sof(C102)+Sof(H10C)+Sof(H10D)+Sof(H10E)+Sof(C103)+Sof(H10F)+
 Sof(H10G)+Sof(C104)+Sof(H10H)+Sof(H10I)+Sof(H10J)+Sof(C105)+Sof(H10K)+
 Sof(H10L)+Sof(C106)+Sof(H10M)+Sof(H10N)+Sof(H10O)+Sof(C107)+Sof(H10P)+
 Sof(H10Q)+Sof(C108)+Sof(H10R)+Sof(H10S)+Sof(H10T)+Sof(C109)+Sof(H10U)+
 Sof(H10V)+Sof(C110)+Sof(H11A)+Sof(H11B)+Sof(H11C)+Sof(C111)+Sof(H11D)+
 Sof(H11E)+Sof(C112)+Sof(H11F)+Sof(H11G)+Sof(H11H)]+1*[Sof(P201)+Sof(P202)+
 Sof(P203)+Sof(O201)+Sof(O202)+Sof(O203)+Sof(O204)+Sof(O205)+Sof(O206)+
 Sof(O207)+Sof(O208)+Sof(O209)+Sof(C201)+Sof(H20A)+Sof(H20B)+Sof(C202)+
 Sof(H20C)+Sof(H20D)+Sof(H20E)+Sof(C203)+Sof(H20F)+Sof(H20G)+Sof(C204)+
 Sof(H20H)+Sof(H20I)+Sof(H20J)+Sof(C205)+Sof(H20K)+Sof(H20L)+Sof(C206)+
 Sof(H20M)+Sof(H20N)+Sof(H20O)+Sof(C207)+Sof(H20P)+Sof(H20Q)+Sof(C208)+
 Sof(H20R)+Sof(H20S)+Sof(H20T)+Sof(C209)+Sof(H20U)+Sof(H20V)+Sof(C210)+
 Sof(H21A)+Sof(H21B)+Sof(H21C)+Sof(C211)+Sof(H21D)+Sof(H21E)+Sof(C212)+
 Sof(H21F)+Sof(H21G)+Sof(H21H)]+1*[Sof(P301)+Sof(P302)+Sof(P303)+Sof(O301)+
 Sof(O302)+Sof(O303)+Sof(O304)+Sof(O305)+Sof(O306)+Sof(O307)+Sof(O308)+
 Sof(O309)+Sof(C301)+Sof(H30D)+Sof(H30E)+Sof(C302)+Sof(H30F)+Sof(H30G)+
 Sof(H30H)+Sof(C303)+Sof(H30I)+Sof(H30J)+Sof(C304)+Sof(H30K)+Sof(H30L)+
 Sof(H30M)+Sof(C305)+Sof(H30N)+Sof(H30O)+Sof(C306)+Sof(H30P)+Sof(H30Q)+
 Sof(H30R)+Sof(C307)+Sof(H30S)+Sof(H30T)+Sof(C308)+Sof(H30U)+Sof(H30V)+
 Sof(H30W)+Sof(C309)+Sof(H30X)+Sof(H30Y)+Sof(C310)+Sof(H31D)+Sof(H31E)+
 Sof(H31F)+Sof(C311)+Sof(H31G)+Sof(H31H)+Sof(C312)+Sof(H31I)+Sof(H31J)+
 Sof(H31K)]=1 with esd of 0.000001
 Sof(P101)=Sof(P102)=Sof(P103)=Sof(O101)=Sof(O102)=Sof(O103)=Sof(O104)=
 Sof(O105)=Sof(O106)=Sof(O107)=Sof(O108)=Sof(O109)=Sof(C101)=Sof(H10A)=
 Sof(H10B)=Sof(C102)=Sof(H10C)=Sof(H10D)=Sof(H10E)=Sof(C103)=Sof(H10F)=
 Sof(H10G)=Sof(C104)=Sof(H10H)=Sof(H10I)=Sof(H10J)=Sof(C105)=Sof(H10K)=
 Sof(H10L)=Sof(C106)=Sof(H10M)=Sof(H10N)=Sof(H10O)=Sof(C107)=Sof(H10P)=
 Sof(H10Q)=Sof(C108)=Sof(H10R)=Sof(H10S)=Sof(H10T)=Sof(C109)=Sof(H10U)=
 Sof(H10V)=Sof(C110)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C111)=Sof(H11D)=
 Sof(H11E)=Sof(C112)=Sof(H11F)=Sof(H11G)=Sof(H11H)=FVAR(1)
 Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42A)=
 Sof(H42A)=Sof(H42B)=Sof(H42C)=1-FVAR(2)
 Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(C42)=Sof(H42D)=
 Sof(H42E)=Sof(H42F)=FVAR(2)
 Sof(C67A)=Sof(C68A)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C69A)=Sof(H69A)=
 Sof(H69B)=Sof(H69C)=Sof(C70A)=Sof(H70A)=Sof(H70B)=Sof(H70C)=1-FVAR(3)
 Sof(C67)=Sof(C68)=Sof(H68D)=Sof(H68E)=Sof(H68F)=Sof(C69)=Sof(H69D)=Sof(H69E)=
 Sof(H69F)=Sof(C70)=Sof(H70D)=Sof(H70E)=Sof(H70F)=FVAR(3)
 Sof(P201)=Sof(P202)=Sof(P203)=Sof(O201)=Sof(O202)=Sof(O203)=Sof(O204)=
 Sof(O205)=Sof(O206)=Sof(O207)=Sof(O208)=Sof(O209)=Sof(C201)=Sof(H20A)=
 Sof(H20B)=Sof(C202)=Sof(H20C)=Sof(H20D)=Sof(H20E)=Sof(C203)=Sof(H20F)=
 Sof(H20G)=Sof(C204)=Sof(H20H)=Sof(H20I)=Sof(H20J)=Sof(C205)=Sof(H20K)=
 Sof(H20L)=Sof(C206)=Sof(H20M)=Sof(H20N)=Sof(H20O)=Sof(C207)=Sof(H20P)=
 Sof(H20Q)=Sof(C208)=Sof(H20R)=Sof(H20S)=Sof(H20T)=Sof(C209)=Sof(H20U)=
 Sof(H20V)=Sof(C210)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C211)=Sof(H21D)=
 Sof(H21E)=Sof(C212)=Sof(H21F)=Sof(H21G)=Sof(H21H)=FVAR(4)
 Sof(P301)=Sof(P302)=Sof(P303)=Sof(O301)=Sof(O302)=Sof(O303)=Sof(O304)=
 Sof(O305)=Sof(O306)=Sof(O307)=Sof(O308)=Sof(O309)=Sof(C301)=Sof(H30D)=
 Sof(H30E)=Sof(C302)=Sof(H30F)=Sof(H30G)=Sof(H30H)=Sof(C303)=Sof(H30I)=
 Sof(H30J)=Sof(C304)=Sof(H30K)=Sof(H30L)=Sof(H30M)=Sof(C305)=Sof(H30N)=
 Sof(H30O)=Sof(C306)=Sof(H30P)=Sof(H30Q)=Sof(H30R)=Sof(C307)=Sof(H30S)=
 Sof(H30T)=Sof(C308)=Sof(H30U)=Sof(H30V)=Sof(H30W)=Sof(C309)=Sof(H30X)=
 Sof(H30Y)=Sof(C310)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C311)=Sof(H31G)=
 Sof(H31H)=Sof(C312)=Sof(H31I)=Sof(H31J)=Sof(H31K)=FVAR(5)
8.a Ternary CH refined with riding coordinates:
 C23(H23), C26(H26), C29(H29), C34(H34), C37(H37), C40A(H40A), C40(H40)
8.b Secondary CH2 refined with riding coordinates:
 C301(H30D,H30E), C303(H30I,H30J), C305(H30N,H30O), C307(H30S,H30T), C309(H30X,
 H30Y), C311(H31G,H31H), C201(H20A,H20B), C203(H20F,H20G), C205(H20K,H20L),
 C207(H20P,H20Q), C209(H20U,H20V), C211(H21D,H21E), C101(H10A,H10B), C103(H10F,
 H10G), C105(H10K,H10L), C107(H10P,H10Q), C109(H10U,H10V), C111(H11D,H11E)
8.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C18(H18),
 C44(H44), C46(H46), C48(H48), C58(H58), C60(H60), C62(H62), C121(H121),
 C122(H122), C123(H123), C124(H124), C125(H125)
8.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C50(H50A,H50B,H50C),
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C), C56(H56A,H56B,H56C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,
 H66B,H66C), C302(H30F,H30G,H30H), C304(H30K,H30L,H30M), C306(H30P,H30Q,H30R),
 C308(H30U,H30V,H30W), C310(H31D,H31E,H31F), C312(H31I,H31J,H31K), C202(H20C,
 H20D,H20E), C204(H20H,H20I,H20J), C206(H20M,H20N,H20O), C208(H20R,H20S,H20T),
 C210(H21A,H21B,H21C), C212(H21F,H21G,H21H), C102(H10C,H10D,H10E), C104(H10H,
 H10I,H10J), C106(H10M,H10N,H10O), C108(H10R,H10S,H10T), C110(H11A,H11B,H11C),
 C112(H11F,H11G,H11H), C68A(H68A,H68B,H68C), C69A(H69A,H69B,H69C), C70A(H70A,
 H70B,H70C), C41A(H41A,H41B,H41C), C42A(H42A,H42B,H42C), C68(H68D,H68E,H68F),
 C69(H69D,H69E,H69F), C70(H70D,H70E,H70F), C41(H41D,H41E,H41F), C42(H42D,H42E,
 H42F)
;
_shelx_res_checksum              88738
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_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 1.584
_oxdiff_exptl_absorpt_empirical_full_min 0.713