Permanently porous cycloparaphenylene nanohoops <i>via</i> supramolecular engineering.
Kamin, Ashlyn A.; Schuster, Nathaniel J.; Xie, Haomiao; Le, Phuong H.; Snook, Kathleen M.; Krajewski, Sebastian; Kaminsky, Werner; Farha, Omar K.; Jasti, Ramesh; Xiao, Dianne J.; Chemical science  (2025) –; doi:10.1039/d5sc07685d

data_1576278
_publ_section_title
;
 Permanently porous cycloparaphenylene nanohoops <i>via</i> supramolecular
 engineering.
;
_journal_name_full               'Chemical science'
_journal_paper_doi               10.1039/d5sc07685d
_journal_year                    2025
_chemical_formula_moiety         'C80 H64 O8, 6(C5 H9 N O)'
_chemical_formula_sum            'C110 H118 N6 O14'
_chemical_formula_weight         1748.1
_chemical_name_systematic        8MeO-12CPP
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2024-05-08T13:33:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2025-09-02 deposited with the CCDC.	2025-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.783(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.8090(10)
_cell_length_b                   12.7959(7)
_cell_length_c                   20.4515(11)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.48
_cell_measurement_theta_min      2.56
_cell_measurement_wavelength     0.71073
_cell_volume                     4627.9(4)
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_UB_11      -0.034804
_diffrn_orient_matrix_UB_12      0.042619
_diffrn_orient_matrix_UB_13      0.024245
_diffrn_orient_matrix_UB_21      -0.044204
_diffrn_orient_matrix_UB_22      -0.025749
_diffrn_orient_matrix_UB_23      -0.030442
_diffrn_orient_matrix_UB_31      -0.005729
_diffrn_orient_matrix_UB_32      -0.060238
_diffrn_orient_matrix_UB_33      0.030166
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32905
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.151
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        SADABS-2012/1 - Bruker AXS area detector scaling and absorption correcti
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     847
_refine_ls_number_reflns         8469
_refine_ls_number_restraints     1273
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1480P)^2^+4.4900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2176
_refine_ls_wR_factor_ref         0.2469
_reflns_Friedel_coverage         0
_reflns_number_gt                6122
_reflns_number_total             8469
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc07685d2.cif
_cod_data_source_block           8MeO-12CPP
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1576278
_shelx_estimated_absorpt_t_min   0.973
_shelx_estimated_absorpt_t_max   0.998
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              78560