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_1576277
_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_absolute_configuration unk
_chemical_formula_moiety         'C24 H14 F2 O2'
_chemical_formula_sum            'C24 H14 F2 O2'
_chemical_formula_weight         372.35
_chemical_name_systematic        2Fcat-ter
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_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             2025-03-28T10:26:27-00:00
_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                 108.338(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1541(17)
_cell_length_b                   20.080(4)
_cell_length_c                   9.5315(17)
_cell_measurement_reflns_used    3302
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.67
_cell_measurement_theta_min      2.55
_cell_measurement_wavelength     0.71073
_cell_volume                     1663.1(6)
_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 1
_diffrn_measured_fraction_theta_max 1
_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      -0.006174
_diffrn_orient_matrix_UB_12      0.014949
_diffrn_orient_matrix_UB_13      0.098079
_diffrn_orient_matrix_UB_21      -0.104021
_diffrn_orient_matrix_UB_22      0.019393
_diffrn_orient_matrix_UB_23      -0.049565
_diffrn_orient_matrix_UB_31      -0.048624
_diffrn_orient_matrix_UB_32      -0.043387
_diffrn_orient_matrix_UB_33      0.011637
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0141
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3344
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.028
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.898
_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    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
;
 Flack x determined using 962 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3332
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1054P)^2^+1.1807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1776
_reflns_Friedel_coverage         0.961
_reflns_Friedel_fraction_full    0.967
_reflns_Friedel_fraction_max     0.968
_reflns_number_gt                2432
_reflns_number_total             3332
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc07685d2.cif
_cod_data_source_block           2Fcat-ter
_cod_original_cell_volume        1663.0(5)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               1576277
_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.996
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              86011