Formation and Trapping of the Thermodynamically Unfavoured inverted-hemicucurbit[6]uril
Prigorchenko, Elena; Kaabel, Sandra; Narva, Triin; Baškir, Anastassia; Fomitšenko, Maria; Adamson, Jasper; Järving, Ivar; Rissanen, Kari; Tamm, Toomas; Aav, Riina; Chemical Communications  (2019) –; doi:10.1039/C9CC04990H

data_7123792
_publ_section_title
;
 Formation and Trapping of the Thermodynamically Unfavoured
 inverted-hemicucurbit[6]uril
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC04990H
_journal_year                    2019
_chemical_formula_moiety         'C48 H72 N12 O6, 6(C Cl3 D)'
_chemical_formula_sum            'C54 H72 Cl18 D6 N12 O6'
_chemical_formula_weight         1635.42
_chemical_melting_point          290
_chemical_name_systematic        inverted-(all-R,S)-cycHC[6]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-07-11
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-08-17 deposited with the CCDC.    2019-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                62.870(3)
_cell_angle_beta                 73.384(3)
_cell_angle_gamma                75.940(3)
_cell_formula_units_Z            1
_cell_length_a                   12.5904(4)
_cell_length_b                   12.8566(4)
_cell_length_c                   13.5535(5)
_cell_measurement_reflns_used    7657
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      67.1770
_cell_measurement_theta_min      3.6890
_cell_volume                     1854.62(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection
;
Rigaku Collection Strategy
(Daniels, L. M. (2011). Acta Cryst. A67, C143)
;
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics
;
Mercury CSD 3.9 (Macrae, C. F., et al. (2006). J. Appl. Cryst. 39, 453-457)
POV-Ray 3.7 (Persistence of Vision Pty. Ltd. (2004)) 
;
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      123.0
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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   -179.00   0.00   1.00   20.00    --  -90.00  60.00  36.00  179
  2  \w   -110.00  69.00   1.00   10.00    --  -21.00  60.00 -36.00  179
  3  \w   -179.00   0.00   1.00   20.00    --  -90.00  60.00-180.00  179
  4  \w   -179.00   0.00   1.00   20.00    --  -90.00  30.00 108.00  179
  5  \w   -179.00   0.00   1.00   20.00    --  -90.00  60.00 -36.00  179
  6  \w   -179.00   0.00   1.00   20.00    --  -90.00  60.00-108.00  179
  7  \w   -179.00   0.00   1.00   20.00    --  -90.00  30.00 -36.00  179
  8  \w   -179.00 -76.00   1.00   20.00    --  -90.00  30.00-180.00  103
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn944+ (2x2 bin mode)'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1195157000
_diffrn_orient_matrix_UB_12      0.0632687000
_diffrn_orient_matrix_UB_13      0.0201405000
_diffrn_orient_matrix_UB_21      -0.0055756000
_diffrn_orient_matrix_UB_22      0.0370219000
_diffrn_orient_matrix_UB_23      -0.1238913000
_diffrn_orient_matrix_UB_31      -0.0477399000
_diffrn_orient_matrix_UB_32      -0.1143494000
_diffrn_orient_matrix_UB_33      0.0354590000
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18638
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.277
_diffrn_reflns_theta_max         67.277
_diffrn_reflns_theta_min         3.696
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku MicroMax-003'
_exptl_absorpt_coefficient_mu    6.531
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         6432
_refine_ls_number_restraints     2084
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0862
_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^)+(0.0955P)^2^+2.3585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2248
_refine_ls_wR_factor_ref         0.2309
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5532
_reflns_number_total             6432
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc04990h2.cif
_cod_data_source_block           inverted_(all_R_S)_cycHC6
_cod_original_cell_volume        1854.63(12)
_cod_database_code               7123792
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C48 H64 N12 O6'
_reflns_odcompleteness_completeness 96.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.16
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C1AS-Cl1A = C1AS-Cl2A = C1AS-Cl3A
 1.73923 with sigma of 0.02
 Cl1A-Cl2A = Cl1A-Cl3A = Cl2A-Cl3A
 2.86066 with sigma of 0.02
 C1AT-Cl4A = C1AT-Cl5A = C1AT-Cl6A
 1.73923 with sigma of 0.02
 Cl4A-Cl5A = Cl5A-Cl6A = Cl6A-Cl4A
 2.86066 with sigma of 0.02
 C1BS-Cl1B = C1BS-Cl2B = C1BS-Cl3B
 1.73923 with sigma of 0.02
 Cl1B-Cl2B = Cl1B-Cl3B = Cl2B-Cl3B
 2.86066 with sigma of 0.02
 C2BS-Cl4B = C2BS-Cl5B = C2BS-Cl6B
 1.73923 with sigma of 0.02
 Cl4B-Cl5B = Cl4B-Cl6B = Cl5B-Cl6B
 2.86066 with sigma of 0.02
 C3BS-Cl7B = C3BS-Cl8B = C3BS-Cl9B
 1.73923 with sigma of 0.02
 Cl7B-Cl8B = Cl8B-Cl9B = Cl7B-Cl9B
 2.86066 with sigma of 0.02
 C1CS-Cl1C = C1CS-Cl2C = C1CS-Cl3C
 1.73923 with sigma of 0.02
 Cl1C-Cl2C = Cl1C-Cl3C = Cl2C-Cl3C
 2.86066 with sigma of 0.02
 C2CS-Cl4C = C2CS-Cl5C = C2CS-Cl6C
 1.73923 with sigma of 0.02
 Cl4C-Cl5C = Cl4C-Cl6C = Cl5C-Cl6C
 2.86066 with sigma of 0.02
 C3CS-Cl7C = C3CS-Cl8C = C3CS-Cl9C
 1.73923 with sigma of 0.02
 Cl7C-Cl8C = Cl7C-Cl9C = Cl8C-Cl9C
 2.86066 with sigma of 0.02
 C8BB-N1BB \\sim C8BB-N1C \\sim C8B-N1C \\sim C8B-N1B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl1C \\sim Cl2C \\sim Cl3C \\sim C1CS \\sim Cl4C \\sim Cl5C \\sim Cl6C \\sim
C2CS \\sim Cl7C \\sim Cl8C \\sim Cl9C \\sim C3CS: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04
Cl1B \\sim Cl2B \\sim Cl3B \\sim C1BS \\sim Cl4B \\sim Cl5B \\sim Cl6B \\sim
C2BS \\sim Cl7B \\sim Cl8B \\sim Cl9B \\sim C3BS: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04
Cl1A \\sim Cl2A \\sim Cl3A \\sim C1AS \\sim Cl4A \\sim Cl5A \\sim Cl6A \\sim
C1AT: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim
N1A \\sim N2A \\sim O1A \\sim C1AB \\sim C2AB \\sim C3AB \\sim C4AB \\sim C5AB
\\sim C6AB \\sim C7AB \\sim N1AB \\sim N2AB \\sim O1AB: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim C6B \\sim C7B \\sim C8B \\sim
N1B \\sim N2B \\sim O1B \\sim C1BB \\sim C2BB \\sim C3BB \\sim C4BB \\sim C5BB
\\sim C6BB \\sim C7BB \\sim C8BB \\sim N1BB \\sim N2BB \\sim O1BB: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C1BS) \\sim Ueq, Uanis(C2BS) \\sim Ueq, Uanis(C3BS) \\sim Ueq,
Uanis(Cl1B) \\sim Ueq, Uanis(Cl2B) \\sim Ueq, Uanis(Cl3B) \\sim Ueq,
Uanis(Cl4B) \\sim Ueq, Uanis(Cl5B) \\sim Ueq, Uanis(Cl6B) \\sim Ueq,
Uanis(Cl7B) \\sim Ueq, Uanis(Cl8B) \\sim Ueq, Uanis(Cl9B) \\sim Ueq: with sigma
of 0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C1AB, C2AB, C3AB, C4AB, C5AB, C6AB,
 C7AB, C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B, C1BB, C2BB, C3BB, C4BB, C5BB,
 C6BB, C7BB, C8BB, C1C, C2C, C3C, C4C, C5C, C6C, C7C, C8C, C1AS, C1AT, C1BS,
 C2BS, C3BS, C1CS, C2CS, C3CS, N1A, N2A, N1AB, N2AB, N1B, N2B, N1BB, N2BB, N1C,
 N2C, O1A, O1AB, O1B, O1BB, O1C, Cl1A, Cl2A, Cl3A, Cl4A, Cl5A, Cl6A, Cl1B, Cl2B,
  Cl3B, Cl4B, Cl5B, Cl6B, Cl7B, Cl8B, Cl9B, Cl1C, Cl2C, Cl3C, Cl4C, Cl5C, Cl6C,
 Cl7C, Cl8C, Cl9C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C1C, C2C, C3C, C4C, C5C, C6C, C7C, C8C, N1C, N2C, O1C} sigma for 1-2: 0.02,
1-3: 0.04
as
{C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, N1A, N2A, O1A}
{C1C, C2C, C3C, C4C, C5C, C6C, C7C, N1C, N2C, O1C} sigma for 1-2: 0.02, 1-3:
0.04
as
{C1AB, C2AB, C3AB, C4AB, C5AB, C6AB, C7AB, N1AB, N2AB, O1AB}
{C1C, C2C, C3C, C4C, C5C, C6C, C7C} sigma for 1-2: 0.02, 1-3: 0.04
as
{C1B, C2B, C3B, C4B, C5B, C6B, C7B}
{N1C, N2C, O1C} sigma for 1-2: 0.02, 1-3: 0.04
as
{N1B, N2B, O1B}
{C1C, C2C, C3C, C4C, C5C, C6C, C7C} sigma for 1-2: 0.02, 1-3: 0.04
as
{C1BB, C2BB, C3BB, C4BB, C5BB, C6BB, C7BB}
{Cl1C, Cl2C, Cl3C, C1CS} sigma for 1-2: 0.02, 1-3: 0.02
{Cl4C, Cl5C, Cl6C, C2CS} sigma for 1-2: 0.02, 1-3: 0.02
as
{Cl7C, Cl8C, Cl9C, C3CS}
6. Others
 1*[Sof(C1A)+Sof(C2A)+Sof(H2A)+Sof(C3A)+Sof(H3A)+Sof(C4A)+Sof(H4AA)+Sof(H4AB)+
 Sof(C5A)+Sof(H5AA)+Sof(H5AB)+Sof(C6A)+Sof(H6AA)+Sof(H6AB)+Sof(C7A)+Sof(H7AA)+
 Sof(H7AB)+Sof(N1A)+Sof(N2A)+Sof(O1A)+Sof(C1AB)+Sof(C2AB)+Sof(H2AB)+Sof(C3AB)+
 Sof(H3AB)+Sof(C4AB)+Sof(H4AC)+Sof(H4AD)+Sof(C5AB)+Sof(H5AC)+Sof(H5AD)+
 Sof(C6AB)+Sof(H6AC)+Sof(H6AD)+Sof(C7AB)+Sof(H7AC)+Sof(H7AD)+Sof(N1AB)+
 Sof(N2AB)+Sof(O1AB)+Sof(H8CA)+Sof(H8CB)+Sof(H8CC)+Sof(H8CD)]+1*[Sof(H8AA)+
 Sof(H8AB)+Sof(H8AC)+Sof(H8AD)+Sof(C1B)+Sof(C2B)+Sof(H2B)+Sof(C3B)+Sof(H3B)+
 Sof(C4B)+Sof(H4BA)+Sof(H4BB)+Sof(C5B)+Sof(H5BA)+Sof(H5BB)+Sof(C6B)+Sof(H6BA)+
 Sof(H6BB)+Sof(C7B)+Sof(H7BA)+Sof(H7BB)+Sof(C8B)+Sof(H8BA)+Sof(H8BB)+Sof(N1B)+
 Sof(N2B)+Sof(O1B)+Sof(C1BB)+Sof(C2BB)+Sof(H2BB)+Sof(C3BB)+Sof(H3BB)+Sof(C4BB)+
 Sof(H4BC)+Sof(H4BD)+Sof(C5BB)+Sof(H5BC)+Sof(H5BD)+Sof(C6BB)+Sof(H6BC)+
 Sof(H6BD)+Sof(C7BB)+Sof(H7BC)+Sof(H7BD)+Sof(C8BB)+Sof(H8BC)+Sof(H8BD)+
 Sof(N1BB)+Sof(N2BB)+Sof(O1BB)]=1.5 with esd of 0.0001
 1*[Sof(Cl1B)+Sof(Cl2B)+Sof(Cl3B)+Sof(C1BS)+Sof(D1BS)]+1*[Sof(Cl4B)+Sof(Cl5B)+
 Sof(Cl6B)+Sof(C2BS)+Sof(D2BS)]+1*[Sof(Cl7B)+Sof(Cl8B)+Sof(Cl9B)+Sof(C3BS)+
 Sof(D3BS)]=1 with esd of 0.0001
 1*[Sof(Cl1C)+Sof(Cl2C)+Sof(Cl3C)+Sof(C1CS)+Sof(D1CS)]+1*[Sof(Cl4C)+Sof(Cl5C)+
 Sof(Cl6C)+Sof(C2CS)+Sof(D2CS)]+1*[Sof(Cl7C)+Sof(Cl8C)+Sof(Cl9C)+Sof(C3CS)+
 Sof(D3CS)]=1 with esd of 0.0001
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(2)
 Sof(Cl1C)=Sof(Cl2C)=Sof(Cl3C)=Sof(C1CS)=Sof(D1CS)=FVAR(3)
 Sof(Cl4C)=Sof(Cl5C)=Sof(Cl6C)=Sof(C2CS)=Sof(D2CS)=FVAR(4)
 Sof(Cl7C)=Sof(Cl8C)=Sof(Cl9C)=Sof(C3CS)=Sof(D3CS)=FVAR(5)
 Sof(Cl1B)=Sof(Cl2B)=Sof(Cl3B)=Sof(C1BS)=Sof(D1BS)=FVAR(6)
 Sof(Cl4B)=Sof(Cl5B)=Sof(Cl6B)=Sof(C2BS)=Sof(D2BS)=FVAR(7)
 Sof(Cl7B)=Sof(Cl8B)=Sof(Cl9B)=Sof(C3BS)=Sof(D3BS)=FVAR(8)
 Sof(C1AB)=Sof(C2AB)=Sof(H2AB)=Sof(C3AB)=Sof(H3AB)=Sof(C4AB)=Sof(H4AC)=
 Sof(H4AD)=Sof(C5AB)=Sof(H5AC)=Sof(H5AD)=Sof(C6AB)=Sof(H6AC)=Sof(H6AD)=
 Sof(C7AB)=Sof(H7AC)=Sof(H7AD)=Sof(N1AB)=Sof(N2AB)=Sof(O1AB)=Sof(H8CC)=
 Sof(H8CD)=1-FVAR(9)
 Sof(C1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C7A)=Sof(H7AA)=
 Sof(H7AB)=Sof(N1A)=Sof(N2A)=Sof(O1A)=Sof(H8CA)=Sof(H8CB)=FVAR(9)
 Sof(H8AC)=Sof(H8AD)=Sof(C1BB)=Sof(C2BB)=Sof(H2BB)=Sof(C3BB)=Sof(H3BB)=
 Sof(C4BB)=Sof(H4BC)=Sof(H4BD)=Sof(C5BB)=Sof(H5BC)=Sof(H5BD)=Sof(C6BB)=
 Sof(H6BC)=Sof(H6BD)=Sof(C7BB)=Sof(H7BC)=Sof(H7BD)=Sof(C8BB)=Sof(H8BC)=
 Sof(H8BD)=Sof(N1BB)=Sof(N2BB)=Sof(O1BB)=1-FVAR(10)
 Sof(H8AA)=Sof(H8AB)=Sof(C1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=
 Sof(H4BA)=Sof(H4BB)=Sof(C5B)=Sof(H5BA)=Sof(H5BB)=Sof(C6B)=Sof(H6BA)=Sof(H6BB)=
 Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(N1B)=Sof(N2B)=
 Sof(O1B)=FVAR(10)
 Sof(Cl4A)=Sof(Cl5A)=Sof(Cl6A)=Sof(C1AT)=Sof(D1AT)=1-FVAR(11)
 Sof(Cl1A)=Sof(Cl2A)=Sof(Cl3A)=Sof(C1AS)=Sof(D1AS)=FVAR(11)
7.a Ternary CH refined with riding coordinates:
 C2A(H2A), C3A(H3A), C2AB(H2AB), C3AB(H3AB), C2B(H2B), C3B(H3B), C2BB(H2BB),
 C3BB(H3BB), C2C(H2C), C3C(H3C), C1AS(D1AS), C1AT(D1AT), C1BS(D1BS), C2BS(D2BS),
  C3BS(D3BS), C1CS(D1CS), C2CS(D2CS), C3CS(D3CS)
7.b Secondary CH2 refined with riding coordinates:
 C4A(H4AA,H4AB), C5A(H5AA,H5AB), C6A(H6AA,H6AB), C7A(H7AA,H7AB), C8A(H8AA,
 H8AB), C8A(H8AC,H8AD), C4AB(H4AC,H4AD), C5AB(H5AC,H5AD), C6AB(H6AC,H6AD),
 C7AB(H7AC,H7AD), C4B(H4BA,H4BB), C5B(H5BA,H5BB), C6B(H6BA,H6BB), C7B(H7BA,
 H7BB), C8B(H8BA,H8BB), C4BB(H4BC,H4BD), C5BB(H5BC,H5BD), C6BB(H6BC,H6BD),
 C7BB(H7BC,H7BD), C8BB(H8BC,H8BD), C4C(H4CA,H4CB), C5C(H5CA,H5CB), C6C(H6CA,
 H6CB), C7C(H7CA,H7CB), C8C(H8CA,H8CB), C8C(H8CC,H8CD)
;
_shelx_res_checksum              9199
_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 1.625
_oxdiff_exptl_absorpt_empirical_full_min 0.534