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_1576505
_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         'C70 H44 O2, C60, C2 H3 N'
_chemical_formula_sum            'C132 H47 N O2'
_chemical_formula_weight         1678.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2025-08-08
_audit_creation_method
;FinalCif V153 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-09-08 deposited with the CCDC.	2026-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.600(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.9339(7)
_cell_length_b                   9.7569(2)
_cell_length_c                   34.8054(8)
_cell_measurement_reflns_used    26492
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.4550
_cell_measurement_theta_min      4.2860
_cell_volume                     11043.4(4)
_computing_cell_refinement       'CrysAlisPro 1.171.44.118a (Rigaku OD, 2025)'
_computing_data_collection
'CrysAlisPro system (CCD 42.102a (release 15-09-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.44.118a (Rigaku OD, 2025)'
_computing_structure_refinement  'SHELXL-2019/2 (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 0.999
_diffrn_measured_fraction_theta_max 0.997
_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   -116.00 -20.00   1.00    8.00    --  -42.93 -38.00-150.00   96
  2  \w    -70.00  26.00   1.00    8.00    --  -42.93  57.00  30.00   96
  3  \w     28.00  59.00   1.00    8.00    --   42.93-125.00-180.00   31
  4  \w     33.00  58.00   1.00    8.00    --   42.93-125.00 150.00   25
  5  \w     41.00 134.00   1.00   32.00    --  112.00 -61.00-180.00   93
  6  \w     40.00  84.00   1.00   32.00    --  112.00-111.00 -60.00   44
  7  \w     30.00  58.00   1.00   32.00    --  112.00 -95.00  90.00   28
  8  \w     57.00  96.00   1.00   32.00    --  112.00-111.00   0.00   39
  9  \w    106.00 137.00   1.00   32.00    --  112.00 -30.00 -90.00   31
 10  \w     47.00 107.00   1.00   32.00    --  112.00-111.00-150.00   60
 11  \w    103.00 136.00   1.00   32.00    --  112.00 -30.00  60.00   33
 12  \w    104.00 133.00   1.00   32.00    --  112.00  77.00 -90.00   29
 13  \w    147.00 176.00   1.00   32.00    --  112.00  77.00 -90.00   29
 14  \w     37.00  63.00   1.00   32.00    --  112.00 -30.00  60.00   26
 15  \w     40.00  91.00   1.00   32.00    --  112.00 -30.00 -90.00   51
 16  \w     63.00  88.00   1.00   32.00    --  112.00 -95.00-150.00   25
 17  \w     41.00  71.00   1.00   32.00    --  112.00-111.00 120.00   30
 18  \w     27.00 167.00   1.00   32.00    --  112.00   0.00   0.00  140
 19  \w    -74.00 -48.00   1.00    8.00    --  -42.93  77.00   0.00   26
 20  \w     -9.00  33.00   1.00    8.00    --  -42.93  77.00   0.00   42
 21  \w    -77.00 -51.00   1.00    8.00    --  -42.93 -38.00 -90.00   26
 22  \w    -72.00  33.00   1.00    8.00    --  -42.93  77.00 120.00  105
 23  \w     34.00  80.00   1.00    8.00    --   42.93-125.00 -90.00   46
 24  \w     73.00 104.00   1.00   32.00    --  112.00 -95.00  60.00   31
 25  \w     79.00 105.00   1.00   32.00    --  112.00-111.00 -90.00   26
 26  \w     56.00 107.00   1.00   32.00    --  112.00-111.00 150.00   51
 27  \w     39.00  66.00   1.00   32.00    --  112.00-111.00 -90.00   27
 28  \w     75.00 109.00   1.00   32.00    --  112.00-111.00-180.00   34
 29  \w    129.00 166.00   1.00   32.00    --  112.00 111.00-180.00   37
 30  \w     82.00 108.00   1.00   32.00    --  112.00-111.00-120.00   26
 31  \w    102.00 129.00   1.00   32.00    --  112.00  30.00  30.00   27
 32  \w    144.00 170.00   1.00   32.00    --  112.00  30.00  30.00   26
 33  \w     84.00 109.00   1.00   32.00    --  112.00-111.00 -60.00   25
 34  \w     83.00 109.00   1.00   32.00    --  112.00-111.00 120.00   26
 35  \w     84.00  99.00   1.00   32.00    --  112.00-111.00 -30.00   15
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount '
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0271555000
_diffrn_orient_matrix_UB_12      -0.0017548000
_diffrn_orient_matrix_UB_13      0.0438432000
_diffrn_orient_matrix_UB_21      -0.0233931000
_diffrn_orient_matrix_UB_22      -0.1267711000
_diffrn_orient_matrix_UB_23      0.0081709000
_diffrn_orient_matrix_UB_31      0.0309570000
_diffrn_orient_matrix_UB_32      -0.0940923000
_diffrn_orient_matrix_UB_33      -0.0120836000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1006
_diffrn_reflns_av_sigmaI/netI    0.1088
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            95597
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.506
_diffrn_reflns_theta_min         3.817
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.8
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.118a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_density_diffrn    1.010
_exptl_crystal_description       block
_exptl_crystal_F_000             3448
_exptl_crystal_recrystallization_method
'vapor diffusion of MeCN into a 1,2-dichlorobenzene solution'
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.323
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.00037(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.593
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2125
_refine_ls_number_reflns         22510
_refine_ls_number_restraints     50393
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1567
_refine_ls_R_factor_gt           0.1425
_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^)+(0.2500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4572
_refine_ls_wR_factor_ref         0.4756
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17839
_reflns_number_total             22510
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05305f2.cif
_cod_data_source_block           WST25095_sq
_cod_depositor_comments
'Adding full bibliography for 1576504--1576507.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1576505
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.852
_shelx_estimated_absorpt_t_max   0.943
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream'
_cell_oxdiff_length_a            33.9472(7)
_cell_oxdiff_length_b            9.75756(18)
_cell_oxdiff_length_c            34.7935(7)
_cell_oxdiff_angle_alpha         90.1913(16)
_cell_oxdiff_angle_beta          106.6225(18)
_cell_oxdiff_angle_gamma         89.9780(15)
_cell_oxdiff_volume              11043.4(4)
_cell_oxdiff_measurement_reflns_used 26474
_oxdiff_exptl_absorpt_empirical_full_min 0.492
_oxdiff_exptl_absorpt_empirical_full_max 2.060
_oxdiff_exptl_absorpt_empirical_details
;Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_oxdiff_measurement_exp_name WST25095.par
_diffrn_oxdiff_digest_od_ed
;

;
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_theta     74.33
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'C140 H44 O2 Cl10'
_chemical_oxdiff_usercomment     WS-99-3
_ins_header
;TITL WST25095 in P2(1)/n 
REM P2(1)/n (#14 in standard setting (mkl: cell=2,tostdtrans=2,'abc'))
CELL 1.54184  33.936263   9.756218  34.803503  90.0000 106.5907  90.0000
ZERR    4.00   0.000705   0.000163   0.000746   0.0000   0.0022   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC C H Cl O
UNIT 560.00 176.00 40.00 8.00
REM  CrysAlisPro recorded range (K): Min=149.9; max=150.1; aver:150.0
TEMP -123
SIZE 0.13 0.17 0.36
TREF
HKLF 4
END
;
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              44083
_shelx_fab_checksum              54047