Halogenated <i>N</i>-phenylpiperazine and 2-(piperazin-1-yl)pyrimidine as novel cucurbit[7]uril guests: experimental and computational insights into supramolecular binding.
Rincón, David A; Zaorska, Ewelina; Malinska, Maura; RSC advances 15 (2025) 45555–45572; doi:10.1039/d5ra07259j

data_7251317
_publ_section_title
;
 Halogenated <i>N</i>-phenylpiperazine and 2-(piperazin-1-yl)pyrimidine as
 novel cucurbit[7]uril guests: experimental and computational insights
 into supramolecular binding.
;
_journal_issue                   53
_journal_name_full               'RSC advances'
_journal_page_first              45555
_journal_page_last               45572
_journal_paper_doi               10.1039/d5ra07259j
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C42 H42 N28 Na3.5 O27, C8 H13 N4, 8[H2O]'
_chemical_formula_sum            'C50 H71 N32 Na3.5 O35'
_chemical_formula_weight         1760.85
_space_group_crystal_system      orthorhombic
_space_group_IT_number           34
_space_group_name_Hall           'P 2 -2n'
_space_group_name_H-M_alt        'P n n 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-11-03
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-11-05 deposited with the CCDC.	2025-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.9179(5)
_cell_length_b                   26.6083(4)
_cell_length_c                   10.62900(10)
_cell_measurement_reflns_used    16675
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.9590
_cell_measurement_theta_min      3.4570
_cell_volume                     8178.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.36a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.36a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.36a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_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   -132.00 -17.00   0.50    3.07    --  -54.00 -64.00 -47.00  230
  2  \w   -141.00 -80.00   0.50    3.07    --  -54.00 -81.00  81.00  122
  3  \w     75.00 178.00   0.50    3.07    --  111.93  64.00  89.00  206
  4  \w     69.00 178.00   0.50    3.07    --  111.93  77.00 -42.00  218
  5  \w    -95.00 -39.00   0.50    0.77    --    0.00 178.00 -60.00  112
  6  \w    -95.00 -41.00   0.50    0.77    --    0.00-178.00  30.00  108
  7  \w    -95.00 -41.00   0.50    0.77    --    0.00-178.00  90.00  108
  8  \w     94.00 139.00   0.50    3.07    --   55.96 125.00   0.00   90
  9  \w     94.00 139.00   0.50    3.07    --   55.96 125.00  30.00   90
 10  \w     94.00 139.00   0.50    3.07    --   55.96 125.00-180.00   90
 11  \w     22.00 106.00   0.50    3.07    --  111.93 -94.00-120.00  168
 12  \w     22.00 106.00   0.50    3.07    --  111.93 -94.00 150.00  168
 13  \w    103.00 178.00   0.50    3.07    --  111.93 111.00 -90.00  150
 14  \w     63.00 146.00   0.50    3.07    --  111.93 178.00-120.00  166
 15  \w    101.00 178.00   0.50    3.07    --  111.93  81.00-156.00  154
 16  \w    -35.00  80.00   0.50    0.77    --    0.00  57.00 -60.00  230
 17  \w    -43.00  86.00   0.50    0.77    --    0.00  77.00-150.00  258
 18  \w     21.00 123.00   0.50    3.07    --   55.96  57.00-180.00  204
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0116509000
_diffrn_orient_matrix_UB_12      0.0395337000
_diffrn_orient_matrix_UB_13      -0.1009734000
_diffrn_orient_matrix_UB_21      -0.0429758000
_diffrn_orient_matrix_UB_22      -0.0305919000
_diffrn_orient_matrix_UB_23      -0.0383959000
_diffrn_orient_matrix_UB_31      -0.0292364000
_diffrn_orient_matrix_UB_32      0.0292316000
_diffrn_orient_matrix_UB_33      0.0966177000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            40141
_diffrn_reflns_point_group_measured_fraction_full 0.834
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         3.322
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.208
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.36a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
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    1.430
_exptl_crystal_description       needle
_exptl_crystal_F_000             3654
_exptl_crystal_size_max          0.81
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.960
_refine_diff_density_min         -1.633
_refine_diff_density_rms         0.189
_refine_ls_abs_structure_details
;
 Flack x determined using 2096 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.49(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.395
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         12470
_refine_ls_number_restraints     368
_refine_ls_restrained_S_all      1.389
_refine_ls_R_factor_all          0.1735
_refine_ls_R_factor_gt           0.1300
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3398
_refine_ls_wR_factor_ref         0.3854
_reflns_Friedel_coverage         0.575
_reflns_Friedel_fraction_full    0.649
_reflns_Friedel_fraction_max     0.646
_reflns_number_gt                7865
_reflns_number_total             12470
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra07259j2.cif
_cod_data_source_block           4
_cod_original_formula_sum        'C50 H71 N32 Na3.50 O35'
_cod_database_code               7251317
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         'C9 N3 h10 Cl'
_shelx_estimated_absorpt_t_max   0.942
_shelx_estimated_absorpt_t_min   0.441
_diffrn_oxdiff_ac3_digest_hkl    01596630b7dc29d303a43774451064bb63974e
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2. Restrained distances
 C30-N22
 1.54 with sigma of 0.01
 C30-N20
 1.54 with sigma of 0.01
 N30A-C44A \\sim N30B-C46B
 with sigma of 0.02
 N30A-C50A \\sim N30B-C50B
 with sigma of 0.02
 N32A-C43A \\sim N32B-C45B
 with sigma of 0.02
 N32A-C45A \\sim N32B-C43B
 with sigma of 0.02
 N32A-C48A \\sim N32B-C48B
 with sigma of 0.02
 N31A-C43A \\sim N31B-C45B
 with sigma of 0.02
 N31A-C49A \\sim N31B-C49B
 with sigma of 0.02
 C47A-C43A \\sim C47B-C45B
 with sigma of 0.02
 C44A-C45A \\sim C46B-C43B
 with sigma of 0.02
 C50A-C48A \\sim C50B-C48B
 with sigma of 0.02
 C49A-C46A \\sim C49B-C44B
 with sigma of 0.02
 N30A-C45A \\sim N30B-C43B
 with sigma of 0.04
 N30A-C48A \\sim N30B-C48B
 with sigma of 0.04
 N32A-N31A \\sim N32B-N31B
 with sigma of 0.04
 N32A-C47A \\sim N32B-C47B
 with sigma of 0.04
 N32A-C44A \\sim N32B-C46B
 with sigma of 0.04
 N32A-C50A \\sim N32B-C50B
 with sigma of 0.04
 N31A-C47A \\sim N31B-C47B
 with sigma of 0.04
 N31A-C46A \\sim N31B-C44B
 with sigma of 0.04
 C47A-C46A \\sim C47B-C44B
 with sigma of 0.04
 C43A-C45A \\sim C45B-C43B
 with sigma of 0.04
 C43A-C49A \\sim C45B-C49B
 with sigma of 0.04
 C43A-C48A \\sim C45B-C48B
 with sigma of 0.04
 C44A-C50A \\sim C46B-C50B
 with sigma of 0.04
 C45A-C48A \\sim C43B-C48B
 with sigma of 0.04
3. Rigid bond restraints
 N16, C24, N18, C28, C26
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3W, Na1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C27, N20, C28, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N30B, C44B, C47B, C46B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N30B, C47B, C44B, C46B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O7, C38
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C37, N26, N25, C39
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C29, N19, N21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N19, N21, C29
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O15, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N19, C29, N21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N19, C29, N21, C32, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N8, C12, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N8, C12, N10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C9, N10, C12, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Na3, O16, Na4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N30B, C44B, C46B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C26 \\sim N18 \\sim C28 \\sim C24 \\sim N16: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 1.7A
O3W \\sim Na1: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C27 \\sim N20 \\sim C28 \\sim C30: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
N30B \\sim C47B \\sim C44B \\sim C46B: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1.7A
O7 \\sim C38: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
N25 \\sim C37 \\sim N26 \\sim C39: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
C29 \\sim N21 \\sim N19: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
N19 \\sim C29 \\sim N21: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
O15 \\sim C25: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C29 \\sim N19 \\sim N21: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
N8 \\sim C12 \\sim N10: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
C9 \\sim N10 \\sim C10 \\sim C12: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
Na3 \\sim O16 \\sim Na4: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
N30B \\sim C44B \\sim C46B: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
Uanis(O10) \\sim Ueq, Uanis(N23) \\sim Ueq: with sigma of 0.25 and sigma for
terminal atoms of 0.001
Uanis(O1) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of
0.25 and sigma for terminal atoms of 0.001
Uanis(O3W) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.01
Uanis(N30B) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O17) \\sim Ueq: with sigma of 0.5 and sigma for terminal atoms of 0.002
Uanis(C30) = Uanis(C29)
Uanis(N29B) = Uanis(N29A)
Uanis(C49A) = Uanis(C49B)
Uanis(C50B) = Uanis(C50A)
Uanis(C48B) = Uanis(C48A)
Uanis(C45A) = Uanis(C43B)
Uanis(C43A) = Uanis(C45B)
Uanis(C46A) = Uanis(C44B)
Uanis(C47B) = Uanis(C47A)
Uanis(C44B) = Uanis(C46A)
Uanis(C44A) = Uanis(C46B)
Uanis(N32A) = Uanis(C22) = Uanis(C18) = Uanis(C12)
Uanis(O9) = Uanis(O8)
Uanis(C50A) = Uanis(C36)
Uanis(C50A) = Uanis(C49A) = Uanis(C48A)
Uanis(C48B) = Uanis(C49B) = Uanis(C50B) = Uanis(C11)
Uanis(C47B) = Uanis(N30A) = Uanis(N29B) = Uanis(C47A) = Uanis(N31B) =
Uanis(N32B) = Uanis(C13) = Uanis(C46B) = Uanis(C46A) = Uanis(C45B)
Uanis(C2) = Uanis(C44B)
Uanis(C46A) = Uanis(C16)
Uanis(N32A) = Uanis(N31A)
Uanis(N28) = Uanis(N26) = Uanis(N2) = Uanis(N31B)
Uanis(C45A) = Uanis(C12)
Uanis(C10) = Uanis(C16)
Uanis(C2) = Uanis(C3)
Uanis(C36) = Uanis(C42) = Uanis(C34)
Uanis(C26) = Uanis(C27) = Uanis(C32) = Uanis(C33)
Uanis(N9) = Uanis(N11) = Uanis(N13) = Uanis(N15)
Uanis(C6) = Uanis(C5)
Uanis(C8) = Uanis(C9)
Uanis(C33) = Uanis(C32) = Uanis(C21) = Uanis(C20)
Uanis(N1) = Uanis(N27) = Uanis(N25) = Uanis(N28)
Uanis(C28) = Uanis(C22)
Uanis(C1) = Uanis(C38)
Uanis(C17) = Uanis(C11) = Uanis(C23)
Uanis(O14) = Uanis(O13) = Uanis(O11) = Uanis(O12)
Uanis(C9) = Uanis(C8) = Uanis(C14) = Uanis(C16)
Uanis(N6) = Uanis(N4) = Uanis(N2)
Uanis(C19) = Uanis(C13)
Uanis(O1) = Uanis(O7)
Uanis(C23) = Uanis(C24)
Uanis(N24) = Uanis(N23)
Uanis(C40) = Uanis(C34)
Ueq(C48B), Ueq(C49B), Ueq(C50B), Ueq(C48A), Ueq(C49A), Ueq(C50A), Ueq(N29B),
Ueq(C47B), Ueq(N30B), Ueq(N30A), Ueq(N31B), Ueq(N32B), Ueq(C47A), Ueq(C44B),
Ueq(C46B), Ueq(N29A): fixed at 0.05 with sigma of 0.1
Ueq(C49B), Ueq(C48B), Ueq(C50B): fixed at 0.05 with sigma of 0.1
Uvol(C19) \\sim Uvol(C13) \\sim Uvol(C23): with sigma of 0.1
Uvol(C48B) \\sim Uvol(C50A) \\sim Uvol(C50B) \\sim Uvol(N29A) \\sim Uvol(N30A)
\\sim Uvol(N29B) \\sim Uvol(C48A): with sigma of 0.1
Uvol(N24) \\sim Uvol(N23): with sigma of 0.1
5. Rigid body (RIGU) restrains
 C26, N18, C28, C24, N16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C27, N20, C28, C30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O7, C38
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C37, N25, N26, C39
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N21, N19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25, O15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C29, N19, N21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O15, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N19, C29, N21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N8, C12, N10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9, N10, C10, C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Na3, O16, Na4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N30B, C44B, C46B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(N29B)=Sof(H29E)=Sof(H29F)=Sof(N30B)=Sof(N32B)=Sof(N31B)=Sof(C47B)=
 Sof(C45B)=Sof(H45C)=Sof(H45D)=Sof(C46B)=Sof(H46C)=Sof(H46D)=Sof(C43B)=
 Sof(H43C)=Sof(H43D)=Sof(C50B)=Sof(H50B)=Sof(C49B)=Sof(H49B)=Sof(C44B)=
 Sof(H44C)=Sof(H44D)=Sof(C48B)=Sof(H48B)=1-FVAR(1)
 Sof(N29A)=Sof(H29C)=Sof(H29D)=Sof(N30A)=Sof(N32A)=Sof(N31A)=Sof(C47A)=
 Sof(C43A)=Sof(H43A)=Sof(H43B)=Sof(C44A)=Sof(H44A)=Sof(H44B)=Sof(C45A)=
 Sof(H45A)=Sof(H45B)=Sof(C50A)=Sof(H50A)=Sof(C49A)=Sof(H49A)=Sof(C46A)=
 Sof(H46A)=Sof(H46B)=Sof(C48A)=Sof(H48A)=FVAR(1)
 Fixed Sof: Na3(0.5)
7.a Free rotating group:
 N29A(N30A,N32A,N31A,C47A,C43A,C44A,C45A,C50A,C49A,C46A,C48A), N29B(N30B,N32B,
 N31B,C47B,C45B,C46B,C43B,C50B,C49B,C44B,C48B)
7.b Ternary CH refined with riding coordinates:
 C15(H15), C14(H14), C9(H9), C39(H39), C3(H3), C2(H2), C33(H33), C37(H37),
 C32(H32), C8(H8), C20(H20), C27(H27), C21(H21), C26(H26)
7.c Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C41(H41A,H41B), C35(H35A,H35B), C17(H17A,H17B), C24(H24A,
 H24B), C6(H6A,H6B), C5(H5A,H5B), C23(H23A,H23B), C12(H12A,H12B), C18(H18A,
 H18B), C42(H42A,H42B), C36(H36A,H36B), C30(H30A,H30B), N29A(H29C,H29D),
 C43A(H43A,H43B), C44A(H44A,H44B), C45A(H45A,H45B), C46A(H46A,H46B), N29B(H29E,
 H29F), C45B(H45C,H45D), C46B(H46C,H46D), C43B(H43C,H43D), C44B(H44C,H44D),
 C11(H11A,H11B)
7.d Aromatic/amide H refined with riding coordinates:
 C50A(H50A), C49A(H49A), C48A(H48A), C50B(H50B), C49B(H49B), C48B(H48B)
;
_smtbx_masks_void_probe_radius   1.4
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              16941
_shelx_fab_checksum              62984
_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 2.978
_oxdiff_exptl_absorpt_empirical_full_min 0.748