Multilevel chirality transfer and second harmonic generation in mesoscopic double helical supramolecular self-assemblies of fullerene enantiomers.
Li, Jinrui; Zhuang, Kaipeng; Tao, Yunlong; Zhang, Qingfeng; Li, Hongguang; Hao, Jingcheng; Chemical science 16 (2025) 19843–19848; doi:10.1039/d5sc05354d

data_1575904
_publ_section_title
;
 Multilevel chirality transfer and second harmonic generation in
 mesoscopic double helical supramolecular self-assemblies of fullerene
 enantiomers.
;
_journal_issue                   42
_journal_name_full               'Chemical science'
_journal_page_first              19843
_journal_page_last               19848
_journal_paper_doi               10.1039/d5sc05354d
_journal_volume                  16
_journal_year                    2025
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C70 H13 N'
_chemical_formula_sum            'C70 H13 N'
_chemical_formula_weight         867.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-04-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_audit_update_record
;
2025-01-03 deposited with the CCDC.	2025-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.119(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.7943(7)
_cell_length_b                   10.0312(5)
_cell_length_c                   13.8636(7)
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.45
_cell_measurement_theta_min      3.34
_cell_volume                     1833.36(16)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17480
_diffrn_reflns_point_group_measured_fraction_full 0.880
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        66.538
_diffrn_reflns_theta_max         66.538
_diffrn_reflns_theta_min         3.336
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5529
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1542 before and 0.0633 after correction.
The Ratio of minimum to maximum transmission is 0.7345.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Flack x determined using 1653 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         5680
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0723P)^2^+0.6586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1357
_reflns_Friedel_coverage         0.661
_reflns_Friedel_fraction_full    0.747
_reflns_Friedel_fraction_max     0.747
_reflns_number_gt                5160
_reflns_number_total             5680
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05354d2.cif
_cod_data_source_block           R-MBA-C60
_cod_depositor_comments
'Adding full bibliography for 1575904--1575905.cif.'
_cod_database_code               1575904
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.883
_shelx_estimated_absorpt_t_min   0.860
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C64(H64)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C66(H66), C67(H67), C68(H68), C69(H69), C70(H70)
2.d Idealised Me refined as rotating group:
 C63(H63A,H63B,H63C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              27529
_shelx_fab_checksum              30437
_olex2_submission_special_instructions 'No special instructions were received'