Cage-like structures based on constrained cyclic arylopeptoids.
Akhdar, Ayman; Nauton, Lionel; Jouffret, Laurent; Faure, Sophie; Gautier, Arnaud; Chemical communications (Cambridge, England) 59 (2023) 8087–8090; doi:10.1039/d3cc01956j

data_7131725
_publ_section_title
;
 Cage-like structures based on constrained cyclic arylopeptoids.
;
_journal_issue                   52
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8087
_journal_page_last               8090
_journal_paper_doi               10.1039/d3cc01956j
_journal_volume                  59
_journal_year                    2023
_chemical_formula_sum            'C264 H280 N24 O48'
_chemical_formula_weight         4557.10
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-11-21 deposited with the CCDC.	2023-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.235(7)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   28.490(8)
_cell_length_b                   7.868(2)
_cell_length_c                   27.678(7)
_cell_measurement_reflns_used    4006
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      18.5717
_cell_measurement_theta_min      2.7780
_cell_volume                     6204(3)
_computing_cell_refinement       'APEX3 v2019.11-0 (Bruker AXS)'
_computing_data_collection       'APEX 2'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 994)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.844
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2005
_diffrn_reflns_av_unetI/netI     0.1318
_diffrn_reflns_Laue_measured_fraction_full 0.844
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            64251
_diffrn_reflns_point_group_measured_fraction_full 0.844
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        24.313
_diffrn_reflns_theta_max         24.313
_diffrn_reflns_theta_min         2.047
_diffrn_source                   molybdene
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.063
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       0.0083(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         4266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.2249
_refine_ls_R_factor_gt           0.1313
_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^)+(0.1878P)^2^+53.0275P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3281
_refine_ls_wR_factor_ref         0.3843
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2303
_reflns_number_total             4266
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc01956j2.cif
_cod_data_source_block           AKIII051_a
_cod_depositor_comments          'Adding full bibliography for 7131725.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7131725
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.968
_shelx_estimated_absorpt_t_max   0.995
_shelx_res_checksum              98910
_shelx_hkl_checksum              81248