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_1576506
_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, C2 H3 N [+ solvent]'
_chemical_formula_sum            'C72 H47 N O2'
_chemical_formula_weight         958.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc2kcd5j
_audit_creation_date             2024-06-21
_audit_creation_method
;FinalCif V139 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-06-21 deposited with the CCDC.	2026-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.107(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3442(3)
_cell_length_b                   17.7628(6)
_cell_length_c                   37.0847(10)
_cell_measurement_reflns_used    13394
_cell_measurement_temperature    150.00(14)
_cell_measurement_theta_max      72.6940
_cell_measurement_theta_min      3.4120
_cell_volume                     6812.7(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      150.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3385
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9998
_diffrn_measured_fraction_theta_max 0.9928
_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    -75.00  33.00   1.00    2.00    --  -42.81  77.00 120.00  108
  2  \w   -117.00 -18.00   1.00    2.00    --  -42.81 -38.00 -30.00   99
  3  \w   -117.00 -18.00   1.00    2.00    --  -42.81 -38.00-120.00   99
  4  \w    -71.00  30.00   1.00    2.00    --  -42.81  57.00 -90.00  101
  5  \w     10.00  42.00   1.00    2.00    --   42.81  78.00 -55.44   32
  6  \w     10.00  42.00   1.00    2.00    --   42.81  77.00-114.38   32
  7  \w     33.00 113.00   1.00    8.00    --  104.63-125.00  90.00   80
  8  \w     76.00 178.00   1.00    8.00    --  104.63  30.00 -60.00  102
  9  \w     76.00 178.00   1.00    8.00    --  104.63  30.00-150.00  102
 10  \w     28.00 133.00   1.00    8.00    --  104.63 -30.00-120.00  105
 11  \w     97.00 176.00   1.00    8.00    --  104.63 125.00-150.00   79
 12  \w     32.00 134.00   1.00    8.00    --  104.63 -61.00 120.00  102
 13  \w     42.00 132.00   1.00    8.00    --  104.63-153.00  68.00   90
 14  \w    103.00 178.00   1.00    8.00    --  104.63  77.00 -90.00   75
 15  \w     33.00 113.00   1.00    8.00    --  104.63-125.00  60.00   80
 16  \w     22.00 106.00   1.00    8.00    --  104.63 -95.00 120.00   84
 17  \w    103.00 178.00   1.00    8.00    --  104.63  77.00  30.00   75
 18  \w     33.00 111.00   1.00    8.00    --  104.63-122.00-131.00   78
 19  \w     33.00 113.00   1.00    8.00    --  104.63-125.00 -60.00   80
 20  \w     28.00 137.00   1.00    8.00    --  104.63 -77.00-120.00  109
 21  \w    -67.00  31.00   1.00    2.00    --  -42.81  38.00  60.00   98
 22  \w   -116.00 -15.00   1.00    2.00    --  -42.81 -57.00  30.00  101
 23  \w   -116.00 -15.00   1.00    2.00    --  -42.81 -57.00 120.00  101
 24  \w      9.00  42.00   1.00    2.00    --   42.81  81.00  92.73   33
 25  \w     10.00  42.00   1.00    2.00    --   42.81  79.00  20.46   32
 26  \w      9.00  42.00   1.00    2.00    --   42.81  81.00 137.80   33
 27  \w     52.00 178.00   1.00    8.00    --  104.63  15.00  60.00  126
 28  \w     76.00 177.00   1.00    8.00    --  104.63  61.00  90.00  101
 29  \w     76.00 177.00   1.00    8.00    --  104.63  61.00 150.00  101
 30  \w     76.00 177.00   1.00    8.00    --  104.63  61.00 -30.00  101
 31  \w     79.00 178.00   1.00    8.00    --  104.63  45.00-120.00   99
 32  \w     76.00 177.00   1.00    8.00    --  104.63  61.00  60.00  101
 33  \w     78.00 159.00   1.00    8.00    --  104.63  51.00  22.86   81
 34  \w     76.00 177.00   1.00    8.00    --  104.63  61.00 120.00  101
;
_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      -0.1489711000
_diffrn_orient_matrix_UB_12      0.0008974000
_diffrn_orient_matrix_UB_13      -0.0004376000
_diffrn_orient_matrix_UB_21      -0.0011766000
_diffrn_orient_matrix_UB_22      0.0094089000
_diffrn_orient_matrix_UB_23      -0.0413017000
_diffrn_orient_matrix_UB_31      -0.0016195000
_diffrn_orient_matrix_UB_32      -0.0862029000
_diffrn_orient_matrix_UB_33      -0.0044884000
_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  0.0937
_diffrn_reflns_av_sigmaI/netI    0.1156
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            129080
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        66.4915
_diffrn_reflns_theta_max         72.9270
_diffrn_reflns_theta_min         2.7584
_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    0.428
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39971
_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            yellow
_exptl_crystal_density_diffrn    0.934
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_recrystallization_method
'Solvent diffusion of MeCN into a THF solution.'
_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.186
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details
;
 Flack x determined using 4124 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1353
_refine_ls_number_reflns         26757
_refine_ls_number_restraints     2339
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1730
_refine_ls_R_factor_gt           0.1177
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2966
_refine_ls_wR_factor_ref         0.3587
_reflns_Friedel_coverage         0.980
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                12775
_reflns_number_total             26757
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05305f2.cif
_cod_data_source_block           XXI24075_5_sq
_cod_depositor_comments
'Adding full bibliography for 1576504--1576507.cif.'
_cod_original_cell_volume        6812.8(3)
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               1576506
_cell_oxdiff_angle_alpha         89.968(2)
_cell_oxdiff_angle_beta          91.121(2)
_cell_oxdiff_angle_gamma         89.979(2)
_cell_oxdiff_length_a            10.3424(3)
_cell_oxdiff_length_b            17.7649(5)
_cell_oxdiff_length_c            37.0871(9)
_cell_oxdiff_measurement_reflns_used 13394
_cell_oxdiff_volume              6812.8(3)
_chemical_oxdiff_formula         'C70 H44 O2'
_chemical_oxdiff_usercomment     XXS-69-8
_ins_header
;TITL XXI24075_5 in P2/c 
REM P2/c (#13 in standard setting)
CELL 1.54184  10.344230  17.762830  37.084708  90.0000  91.1066  90.0000
ZERR    2.00   0.000264   0.000553   0.000999   0.0000   0.0026   0.0000
LATT  1
SYMM -x, y,-z+1/2 
SFAC C H O
UNIT 140.00 88.00 4.00
REM  CrysAlisPro recorded range (K): Min=149.9; max=150.1; aver:150.0
TEMP -123
SIZE 0.19 0.23 0.41
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 2.607
_oxdiff_exptl_absorpt_empirical_full_min 0.592
_shelx_shelxl_version_number     2019/1
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_shelx_estimated_absorpt_t_min   0.844
_shelx_estimated_absorpt_t_max   0.923
_shelx_res_checksum              63220
_shelx_fab_checksum              29152