Diketo[<i>n</i>]CPPs as chiral and shape-adaptive fullerene hosts and precursors to DBP[<i>n</i>]CPPs.
Xiang, Xiaoshuang; Hermann, Mathias; Ye, Lei; Seitz, Philipp; Estaque, Lilian; Pieters, Grégory; Drewello, Thomas; Esser, Birgit; Chemical science 17 (2026) 6677–6687; doi:10.1039/d5sc05305f

data_1576507
_publ_section_title
;
 Diketo[<i>n</i>]CPPs as chiral and shape-adaptive fullerene hosts and
 precursors to DBP[<i>n</i>]CPPs.
;
_journal_issue                   13
_journal_name_full               'Chemical science'
_journal_page_first              6677
_journal_page_last               6687
_journal_paper_doi               10.1039/d5sc05305f
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C84 H56 3.5(C6 H14)'
_chemical_formula_sum            'C105 H105'
_chemical_formula_weight         1366.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc2kdkwf
_audit_creation_date             2024-06-25
_audit_creation_method
;FinalCif V139 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-06-25 deposited with the CCDC.	2026-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.305(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.8736(5)
_cell_length_b                   31.9978(8)
_cell_length_c                   14.3224(4)
_cell_measurement_reflns_used    6638
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      62.6020
_cell_measurement_theta_min      2.6790
_cell_volume                     8597.2(4)
_computing_cell_refinement       'CrysAlisPro 1.171.43.112a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 42.102a (release 15-09-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.112a (Rigaku OD, 2024)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (G. Sheldrick)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3385
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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    -71.00  30.00   1.00    1.00    --  -42.93  57.00   0.00  101
  2  \w    -87.00  -6.00   1.00    1.00    --  -42.93 125.00 120.00   81
  3  \w   -117.00 -18.00   1.00    1.00    --  -42.93 -38.00  60.00   99
  4  \w    -76.00  33.00   1.00    1.00    --  -42.93  77.00-150.00  109
  5  \w     10.00  42.00   1.00    1.00    --   42.93  79.00  10.65   32
  6  \w     10.00  42.00   1.00    1.00    --   42.93  80.00  48.17   32
  7  \w    103.00 178.00   1.00    4.00    --  104.63  77.00  30.00   75
  8  \w     23.00 157.00   1.00    4.00    --  104.63 -15.00  60.00  134
  9  \w     32.00 130.00   1.00    4.00    --  104.63 -45.00-150.00   98
 10  \w     22.00 106.00   1.00    4.00    --  104.63 -95.00  90.00   84
 11  \w    103.00 178.00   1.00    4.00    --  104.63  77.00-120.00   75
 12  \w     33.00 113.00   1.00    4.00    --  104.63-125.00-150.00   80
 13  \w     33.00 113.00   1.00    4.00    --  104.63-125.00 -90.00   80
 14  \w     97.00 176.00   1.00    4.00    --  104.63 125.00  60.00   79
 15  \w     25.00 107.00   1.00    4.00    --  104.63-100.00  10.00   82
 16  \w     32.00 134.00   1.00    4.00    --  104.63 -61.00  90.00  102
 17  \w    103.00 178.00   1.00    4.00    --  104.63  77.00 120.00   75
 18  \w     33.00 113.00   1.00    4.00    --  104.63-125.00 -30.00   80
 19  \w     32.00 130.00   1.00    4.00    --  104.63 -45.00 -30.00   98
 20  \w    103.00 178.00   1.00    4.00    --  104.63  77.00-180.00   75
 21  \w     10.00  42.00   1.00    1.00    --   42.93  79.00-102.38   32
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0396841000
_diffrn_orient_matrix_UB_12      0.0207468000
_diffrn_orient_matrix_UB_13      -0.0877786000
_diffrn_orient_matrix_UB_21      0.0417650000
_diffrn_orient_matrix_UB_22      0.0407592000
_diffrn_orient_matrix_UB_23      0.0227955000
_diffrn_orient_matrix_UB_31      0.0584785000
_diffrn_orient_matrix_UB_32      -0.0150176000
_diffrn_orient_matrix_UB_33      -0.0591519000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1762
_diffrn_reflns_av_sigmaI/netI    0.2611
_diffrn_reflns_av_unetI/netI     0.1054
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            90093
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.565
_diffrn_reflns_theta_min         2.355
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           .8
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;CrysAlisPro 1.171.43.112a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_description       block
_exptl_crystal_F_000             2940
_exptl_crystal_recrystallization_method
'solvent diffusion of n-hexane into a CHCl3 solution'
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         15787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.0704
_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^)+(0.0721P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.2219
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8022
_reflns_number_total             15787
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05305f2.cif
_cod_data_source_block           XXI24081_2_sq
_cod_depositor_comments
'Adding full bibliography for 1576504--1576507.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C84 H56 3.5(C6 H14)'
_cod_database_code               1576507
_cell_oxdiff_angle_alpha         89.958(4)
_cell_oxdiff_angle_beta          96.309(3)
_cell_oxdiff_angle_gamma         90.017(3)
_cell_oxdiff_length_a            18.8805(7)
_cell_oxdiff_length_b            32.0027(15)
_cell_oxdiff_length_c            14.3150(7)
_cell_oxdiff_measurement_reflns_used 6639
_cell_oxdiff_volume              8597.1(7)
_chemical_oxdiff_formula         'C84 H56 3.5(C6 H14)'
_chemical_oxdiff_usercomment     XXS-75-1
_ins_header
;
TITL XXI24081_2 in P2(1)/c 
REM P2(1)/c (#14 in standard setting)
CELL 1.54184  18.873571  31.997785  14.322365  90.0000  96.3047  90.0000
ZERR    6.00   0.000498   0.000839   0.000360   0.0000   0.0026   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2 
SFAC C H
UNIT 504.00 336.00
REM  CrysAlisPro recorded range (K): Min=149.9; max=150.1; aver:150.0
TEMP -123
SIZE 0.15 0.21 0.35
TREF
HKLF 4
END
;
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.513
_oxdiff_exptl_absorpt_empirical_full_min 0.440
_shelx_shelxl_version_number     2019/1
_reflns_odcompleteness_completeness 99.19
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.66
_shelx_estimated_absorpt_t_min   0.861
_shelx_estimated_absorpt_t_max   0.937
_shelx_res_checksum              13957
_shelx_fab_checksum              79844