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_1576504
_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         'C64 H40 O2, C2 H4 Cl2, 2(C2H3 N), 2(C H2 Cl)'
_chemical_formula_sum            'C72 H54 Cl4 N2 O2'
_chemical_formula_weight         1120.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc2mgz14
_audit_creation_date             2025-01-14
_audit_creation_method
;FinalCif V144 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-02-27 deposited with the CCDC.	2026-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.366(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   68.988(4)
_cell_length_b                   16.9569(10)
_cell_length_c                   10.6338(11)
_cell_measurement_reflns_used    1135
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      20.4260
_cell_measurement_theta_min      2.1690
_cell_volume                     12418.2(16)
_computing_cell_refinement       'CrysAlisPro 1.171.43.112a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro 1.171.43.112a (Rigaku OD, 2024) (IMPORT)'
_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_temperature      105(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 18.1818
_diffrn_detector_type            'X Spectrum LAMBDA 7.5M'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \f      0.00 360.00   0.10    0.40   0.00 -17.00 -45.00    --  3600
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       '\f scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0081001000
_diffrn_orient_matrix_UB_12      -0.0031293000
_diffrn_orient_matrix_UB_13      0.0022056000
_diffrn_orient_matrix_UB_21      0.0007760000
_diffrn_orient_matrix_UB_22      0.0317375000
_diffrn_orient_matrix_UB_23      0.0140599000
_diffrn_orient_matrix_UB_31      -0.0000691000
_diffrn_orient_matrix_UB_32      -0.0086367000
_diffrn_orient_matrix_UB_33      0.0507320000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.560
_diffrn_reflns_av_R_equivalents  0.1239
_diffrn_reflns_av_sigmaI/netI    0.1137
_diffrn_reflns_av_unetI/netI     0.0921
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            18226
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        15.465
_diffrn_reflns_theta_max         15.465
_diffrn_reflns_theta_min         1.883
_diffrn_source                   synchrotron
_diffrn_source_type              'synchrotron radiation at DESY P24 beamline'
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62009
_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    1.199
_exptl_crystal_description       needle
_exptl_crystal_F_000             4672
_exptl_crystal_recrystallization_method
'solvent diffusion of MeCN into a dichloroethane solution'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          .02
_exptl_crystal_size_min          .02
_refine_diff_density_max         1.544
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     780
_refine_ls_number_reflns         5576
_refine_ls_number_restraints     1376
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.2396
_refine_ls_R_factor_gt           0.2189
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.5500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5321
_refine_ls_wR_factor_ref         0.5650
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3823
_reflns_number_total             5576
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05305f2.cif
_cod_data_source_block           desy24_t105_th17_105A
_cod_depositor_comments
'Adding full bibliography for 1576504--1576507.cif.'
_cod_original_cell_volume        12418.1(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1576504
_cell_oxdiff_angle_alpha         90.040(4)
_cell_oxdiff_angle_beta          93.379(5)
_cell_oxdiff_angle_gamma         89.971(4)
_cell_oxdiff_length_a            68.937(4)
_cell_oxdiff_length_b            16.9491(7)
_cell_oxdiff_length_c            10.6466(6)
_cell_oxdiff_measurement_reflns_used 1135
_cell_oxdiff_volume              12418(1)
_chemical_oxdiff_formula         'C H N O Cl'
_ins_header
;TITL desy24_t105_th17_1 in C2/c 
REM C2/c (#15 in standard setting)
CELL 0.56000  68.987561  16.956943  10.633814  90.0000  93.3664  90.0000
ZERR    6.00   0.004114   0.000990   0.001127   0.0000   0.0063   0.0000
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H N O Cl
UNIT 6.00 6.00 6.00 6.00 6.00
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 1.706
_oxdiff_exptl_absorpt_empirical_full_min 0.535
_shelx_shelxl_version_number     2019/1
_reflns_odcompleteness_completeness 99.10
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     15.47
_shelx_res_checksum              61285