Chiroptical Activity Enhancement via Structural Control: The Chiral Synthesis and Reversible Interconversion of Two Intrinsically Chiral Gold Nanoclusters.
Wang, Jia-Qi; Guan, Zong-Jie; Liu, Wen-Di; Yang, Yang; Wang, Quan-Ming; Journal of the American Chemical Society 141 (2019) 2384–2390; doi:10.1021/jacs.8b11096

data_4128196
_publ_section_title
;
 Chiroptical Activity Enhancement via Structural Control: The Chiral
 Synthesis and Reversible Interconversion of Two Intrinsically Chiral Gold
 Nanoclusters.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2384
_journal_page_last               2390
_journal_paper_doi               10.1021/jacs.8b11096
_journal_volume                  141
_journal_year                    2019
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C185 H132 Au10 F3 P8, 2(C H2 Cl2), C2 F3 O2'
_chemical_formula_sum            'C193 H136 Au10 Cl4 F12 O6 P8'
_chemical_formula_weight         5138.23
_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_Hall           'P 65'
_space_group_name_H-M_alt        'P 65'
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-09-16
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   19.3620(3)
_cell_length_b                   19.3620(3)
_cell_length_c                   92.9191(11)
_cell_measurement_reflns_used    26869
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      69.3160
_cell_measurement_theta_min      4.2480
_cell_volume                     30167.3(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (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      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4273
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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    -95.00 -46.00   0.50    8.00    --  -40.81 125.00   0.00   98
  2  \w    -40.00  31.00   0.50    8.00    --  -40.81  38.00  90.00  142
  3  \w     73.00 173.00   0.50   21.00    --   96.56  30.00 -30.00  200
  4  \w     21.00 140.00   0.50   21.00    --   96.56 -15.00 -30.00  238
  5  \w     72.00 107.00   0.50   21.00    --   96.56-125.00  60.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0200599000
_diffrn_orient_matrix_UB_12      -0.0094234000
_diffrn_orient_matrix_UB_13      0.0156726000
_diffrn_orient_matrix_UB_21      -0.0388589000
_diffrn_orient_matrix_UB_22      0.0481101000
_diffrn_orient_matrix_UB_23      0.0052616000
_diffrn_orient_matrix_UB_31      -0.0807963000
_diffrn_orient_matrix_UB_32      -0.0776547000
_diffrn_orient_matrix_UB_33      0.0013671000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_unetI/netI     0.0947
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       105
_diffrn_reflns_limit_l_min       -104
_diffrn_reflns_number            64856
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        60.994
_diffrn_reflns_theta_max         60.994
_diffrn_reflns_theta_min         3.550
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.922
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_description       block
_exptl_crystal_F_000             14568
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.845
_refine_diff_density_min         -2.254
_refine_diff_density_rms         0.345
_refine_ls_abs_structure_details
;
 Flack x determined using 9548 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.034(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         29115
_refine_ls_number_restraints     430
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.1137
_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^)+(0.0185P)^2^+2727.2717P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2581
_refine_ls_wR_factor_ref         0.2599
_reflns_Friedel_coverage         0.883
_reflns_Friedel_fraction_full    0.895
_reflns_Friedel_fraction_max     0.895
_reflns_number_gt                27471
_reflns_number_total             29115
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b11096_si_003.cif
_cod_data_source_block           wqj253b8-1
_cod_original_cell_volume        30167.3(10)
_cod_database_code               4128196
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 F3-C9
 1.35 with sigma of 0.02
 F1-C9
 1.35 with sigma of 0.02
 F2-C9
 1.35 with sigma of 0.02
 F2-F3
 2.2 with sigma of 0.02
 F3-F1
 2.2 with sigma of 0.02
 F2-F1
 2.2 with sigma of 0.02
 C6-F2
 2.36 with sigma of 0.02
 F3-C6
 2.36 with sigma of 0.02
 F1-C6
 2.36 with sigma of 0.02
 C8-C2
 2.36 with sigma of 0.02
 C4-C2
 2.36 with sigma of 0.02
 C338-C335
 2.78 with sigma of 0.02
 C336-C333
 2.78 with sigma of 0.02
 C337-C334
 2.78 with sigma of 0.02
 C336-C335
 1.39 with sigma of 0.001
 C336-C332
 2.78 with sigma of 0.001
 C334-C337
 2.78 with sigma of 0.001
 C335-C338
 2.78 with sigma of 0.001
 C335-C334
 1.39 with sigma of 0.001
 C334-C332
 1.39 with sigma of 0.001
 C338-C337
 1.39 with sigma of 0.001
 C337-C336
 1.39 with sigma of 0.001
 O65-C10
 1.21 with sigma of 0.001
 C112-C111
 1.39 with sigma of 0.001
 C116-C111
 1.39 with sigma of 0.001
 C111-C114
 2.78 with sigma of 0.001
 P1-C111
 1.805 with sigma of 0.001
 C3-C2
 1.351 with sigma of 0.001
 C637-C634
 2.78 with sigma of 0.02
 C635-C638
 2.78 with sigma of 0.02
 C639-C638
 1.39 with sigma of 0.02
 C638-C637
 1.39 with sigma of 0.02
 C635-C634
 1.39 with sigma of 0.02
 C435-C438
 2.78 with sigma of 0.02
 C439-C434
 1.39 with sigma of 0.02
 C435-C434
 1.39 with sigma of 0.02
 C439-C438
 1.39 with sigma of 0.02
 C835-C834
 1.39 with sigma of 0.02
 C839-C838
 1.39 with sigma of 0.02
 C838-C835
 2.78 with sigma of 0.02
 C736-C739
 2.78 with sigma of 0.02
 C739-C738
 1.39 with sigma of 0.02
 C437-C434
 2.78 with sigma of 0.02
 C438-C437
 1.39 with sigma of 0.02
 C436-C439
 2.78 with sigma of 0.02
 C436-C435
 1.39 with sigma of 0.02
 C437-C436
 1.39 with sigma of 0.02
 C636-C639
 2.78 with sigma of 0.02
 C637-C636
 1.39 with sigma of 0.02
 C636-C635
 1.39 with sigma of 0.02
 C836-C835
 1.39 with sigma of 0.02
 C839-C836
 2.78 with sigma of 0.02
 C838-C837
 1.39 with sigma of 0.02
 C834-C837
 2.78 with sigma of 0.02
 C837-C836
 1.39 with sigma of 0.02
 C737-C734
 2.78 with sigma of 0.02
 C737-C736
 1.39 with sigma of 0.02
 C738-C737
 1.39 with sigma of 0.02
 C237-C234
 2.78 with sigma of 0.02
 C239-C238
 1.39 with sigma of 0.02
 C238-C237
 1.39 with sigma of 0.02
 C235-C238
 2.78 with sigma of 0.02
 C235-C234
 1.39 with sigma of 0.02
 C137-C134
 2.78 with sigma of 0.02
 C138-C135
 2.78 with sigma of 0.02
 C136-C139
 2.78 with sigma of 0.02
 C139-C138
 1.39 with sigma of 0.02
 C138-C137
 1.39 with sigma of 0.02
 C137-C136
 1.39 with sigma of 0.02
 C136-C135
 1.39 with sigma of 0.02
 C135-C134
 1.39 with sigma of 0.02
 C236-C239
 2.78 with sigma of 0.02
 C237-C236
 1.39 with sigma of 0.02
 C236-C235
 1.39 with sigma of 0.02
 C738-C735
 2.78 with sigma of 0.02
 C735-C734
 1.39 with sigma of 0.02
 C736-C735
 1.39 with sigma of 0.02
 C740-P7 \\sim P7-C732
 with sigma of 0.02
3. Restrained planarity
 C11, O89, C10, O65
 with sigma of 0.1
 C334, C335, C337, C331, C340, C339, C338, C332, C333, C336
 with sigma of 0.1
 C438, C435, C437, C436, C432, C431, C440, C439, C434, C433
 with sigma of 0.1
 C635, C634, C639, C640, C631, C632, C633, C638, C637, C636
 with sigma of 0.1
 C834, C839, C840, C831, C832, C833, C837, C838, C836, C835
 with sigma of 0.1
 C135, C136, C137, C138, C131, C132, C133, C134, C139, C140
 with sigma of 0.1
 C139, C138, C136, C137, C135, C134, C140, C131, C132, C133
 with sigma of 0.1
 C239, C237, C238, C236, C235, C234, C233, C232, C231, C240
 with sigma of 0.1
 C238, C237, C236, C235, C234, C239, C240, C231, C232, C233
 with sigma of 0.1
 C740, C731, C732, C733, C734, C739, C737, C735, C736, C738
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
P2 \\sim C222 \\sim C223 \\sim C224 \\sim C225 \\sim C226 \\sim C221: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
Cl3 \\sim Cl4 \\sim C13 \\sim Cl2 \\sim Cl1 \\sim C12: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
F3 \\sim F2 \\sim F1: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim F3 \\sim F2 \\sim F1: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C421 \\sim C426 \\sim C425 \\sim C424 \\sim C423 \\sim C422: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C721 \\sim C722 \\sim C723 \\sim C724 \\sim C725 \\sim C726: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
P1 \\sim C121 \\sim C126 \\sim C125 \\sim C124 \\sim C123 \\sim C122: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
C111 \\sim C112 \\sim C113 \\sim C114 \\sim C115 \\sim C116: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C811 \\sim C816 \\sim C815 \\sim C814 \\sim C813 \\sim C812: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
P1 \\sim C111 \\sim C112 \\sim C113 \\sim C114 \\sim C115 \\sim C116: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
P8 \\sim C811 \\sim C816 \\sim C815 \\sim C814 \\sim C813 \\sim C812: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
C11 \\sim O89 \\sim C10 \\sim O65: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C540 \\sim C533 \\sim C534 \\sim C539 \\sim C538 \\sim C537 \\sim C536 \\sim
C535 \\sim C531 \\sim C532: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C211 \\sim C212 \\sim C213 \\sim C214 \\sim C215 \\sim C216: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
P4 \\sim C334 \\sim C421 \\sim C426 \\sim C425 \\sim C424 \\sim C423 \\sim C422
\\sim C335 \\sim C438 \\sim C435 \\sim C437 \\sim C436 \\sim C337 \\sim C331
\\sim C340 \\sim C339 \\sim C338 \\sim C332 \\sim C333 \\sim C432 \\sim C431
\\sim C440 \\sim C439 \\sim C434 \\sim C336 \\sim C411 \\sim C412 \\sim C413
\\sim C414 \\sim C415 \\sim C416: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C635 \\sim C634 \\sim C639 \\sim C640 \\sim C631 \\sim C632 \\sim C633 \\sim
C638 \\sim C637 \\sim C636: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C135 \\sim C136 \\sim C137 \\sim C138 \\sim C131 \\sim C132 \\sim C133 \\sim
C134 \\sim C139 \\sim C140: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
P7 \\sim C721 \\sim C722 \\sim C723 \\sim C724 \\sim C725 \\sim C726 \\sim C740
\\sim C731 \\sim C732 \\sim C733 \\sim C734 \\sim C739 \\sim C737 \\sim C735
\\sim C736 \\sim C738: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C111 \\sim C112 \\sim C113 \\sim C114 \\sim C115 \\sim C116 \\sim C211 \\sim
C212 \\sim C213 \\sim C214 \\sim C215 \\sim C216 \\sim C511 \\sim C516 \\sim
C515 \\sim C514 \\sim C513 \\sim C512 \\sim C611 \\sim C616 \\sim C615 \\sim
C614 \\sim C613 \\sim C612 \\sim C334 \\sim C821 \\sim C822 \\sim C823 \\sim
C824 \\sim C825 \\sim C826 \\sim C421 \\sim C426 \\sim C425 \\sim C424 \\sim
C423 \\sim C422 \\sim C540 \\sim C521 \\sim C526 \\sim C525 \\sim C524 \\sim
C523 \\sim C522 \\sim C635 \\sim C711 \\sim C716 \\sim C715 \\sim C714 \\sim
C713 \\sim C712 \\sim C634 \\sim C639 \\sim C640 \\sim C631 \\sim C632 \\sim
C633 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8
\\sim C638 \\sim C9 \\sim C721 \\sim C722 \\sim C723 \\sim C724 \\sim C725
\\sim C726 \\sim C637 \\sim C335 \\sim C438 \\sim C435 \\sim C437 \\sim C238
\\sim C237 \\sim C236 \\sim C235 \\sim C436 \\sim C834 \\sim C839 \\sim C840
\\sim C831 \\sim C832 \\sim C833 \\sim C837 \\sim C621 \\sim C622 \\sim C623
\\sim C624 \\sim C625 \\sim C626 \\sim C838 \\sim C337 \\sim C121 \\sim C126
\\sim C125 \\sim C124 \\sim C123 \\sim C122 \\sim C836 \\sim C331 \\sim C340
\\sim C339 \\sim C338 \\sim C332 \\sim C333 \\sim C835 \\sim C740 \\sim C731
\\sim C732 \\sim C733 \\sim C734 \\sim C739 \\sim C432 \\sim C431 \\sim C440
\\sim C439 \\sim C434 \\sim C433 \\sim C737 \\sim C533 \\sim C336 \\sim C135
\\sim C136 \\sim C137 \\sim C138 \\sim C534 \\sim C539 \\sim C538 \\sim C537
\\sim C536 \\sim C535 \\sim C735 \\sim C311 \\sim C316 \\sim C315 \\sim C314
\\sim C313 \\sim C312 \\sim C636 \\sim C736 \\sim C531 \\sim C321 \\sim C322
\\sim C323 \\sim C324 \\sim C325 \\sim C326 \\sim C811 \\sim C816 \\sim C815
\\sim C814 \\sim C813 \\sim C812 \\sim C240 \\sim C239 \\sim C234 \\sim C233
\\sim C232 \\sim C231 \\sim C222 \\sim C223 \\sim C224 \\sim C225 \\sim C226
\\sim C221 \\sim C131 \\sim C132 \\sim C133 \\sim C134 \\sim C139 \\sim C140
\\sim C738 \\sim C411 \\sim C412 \\sim C413 \\sim C414 \\sim C415 \\sim C416
\\sim C532: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(P8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C12(H12A,H12B)
5.b Aromatic/amide H refined with riding coordinates:
 C112(H112), C113(H113), C114(H114), C115(H115), C116(H116), C212(H212),
 C213(H213), C214(H214), C215(H215), C216(H216), C516(H516), C515(H515),
 C514(H514), C513(H513), C512(H512), C616(H616), C615(H615), C614(H614),
 C613(H613), C612(H612), C334(H334), C822(H822), C823(H823), C824(H824),
 C825(H825), C826(H826), C426(H426), C425(H425), C424(H424), C423(H423),
 C422(H422), C526(H526), C525(H525), C524(H524), C523(H523), C522(H522),
 C635(H635), C716(H716), C715(H715), C714(H714), C713(H713), C712(H712),
 C632(H632), C633(H633), C4(H4), C5(H5), C7(H7), C8(H8), C638(H638), C722(H722),
  C723(H723), C724(H724), C725(H725), C726(H726), C637(H637), C335(H335),
 C438(H438), C435(H435), C437(H437), C238(H238), C237(H237), C236(H236),
 C235(H235), C436(H436), C832(H832), C833(H833), C837(H837), C622(H622),
 C623(H623), C624(H624), C625(H625), C626(H626), C838(H838), C337(H337),
 C126(H126), C125(H125), C124(H124), C123(H123), C122(H122), C836(H836),
 C340(H340), C339(H339), C835(H835), C732(H732), C733(H733), C432(H432),
 C433(H433), C737(H737), C533(H533), C336(H336), C135(H135), C136(H136),
 C137(H137), C138(H138), C538(H538), C537(H537), C536(H536), C535(H535),
 C735(H735), C316(H316), C315(H315), C314(H314), C313(H313), C312(H312),
 C636(H636), C736(H736), C322(H322), C323(H323), C324(H324), C325(H325),
 C326(H326), C816(H816), C815(H815), C814(H814), C813(H813), C812(H812),
 C233(H233), C232(H232), C222(H222), C223(H223), C224(H224), C225(H225),
 C226(H226), C132(H132), C133(H133), C738(H738), C412(H412), C413(H413),
 C414(H414), C415(H415), C416(H416), C532(H532)
5.c Fitted hexagon refined as free rotating group:
 C111(C112,C113,C114,C115,C116), C211(C212,C213,C214,C215,C216), C511(C516,
 C515,C514,C513,C512), C611(C616,C615,C614,C613,C612), C821(C822,C823,C824,C825,
 C826), C421(C426,C425,C424,C423,C422), C521(C526,C525,C524,C523,C522),
 C711(C716,C715,C714,C713,C712), C634(C639,C640,C631,C632,C633), C3(C4,C5,C6,C7,
 C8), C721(C722,C723,C724,C725,C726), C834(C839,C840,C831,C832,C833), C621(C622,
 C623,C624,C625,C626), C121(C126,C125,C124,C123,C122), C331(C340,C339,C338,C332,
 C333), C740(C731,C732,C733,C734,C739), C432(C431,C440,C439,C434,C433),
 C534(C539,C538,C537,C536,C535), C311(C316,C315,C314,C313,C312), C321(C322,C323,
 C324,C325,C326), C811(C816,C815,C814,C813,C812), C240(C239,C234,C233,C232,
 C231), C222(C223,C224,C225,C226,C221), C131(C132,C133,C134,C139,C140),
 C411(C412,C413,C414,C415,C416)
;
_shelx_shelxl_version_number     2014/7
_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 2.563
_oxdiff_exptl_absorpt_empirical_full_min 0.389