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_1576281
_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         'C72 H40 B4 Br4 O8'
_chemical_formula_sum            'C72 H40 B4 Br4 O8'
_chemical_formula_weight         1395.92
_chemical_name_systematic        4BrB-12CPP
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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             2024-06-14T15:11:25-00:00
_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                114.130(17)
_cell_angle_beta                 90.421(17)
_cell_angle_gamma                95.967(16)
_cell_formula_units_Z            2
_cell_length_a                   18.050(4)
_cell_length_b                   19.386(4)
_cell_length_c                   19.485(5)
_cell_measurement_reflns_used    648
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      11.05
_cell_measurement_theta_min      3.08
_cell_measurement_wavelength     0.71073
_cell_volume                     6179(3)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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      0.029293
_diffrn_orient_matrix_UB_12      -0.003839
_diffrn_orient_matrix_UB_13      -0.044526
_diffrn_orient_matrix_UB_21      -0.046038
_diffrn_orient_matrix_UB_22      -0.023543
_diffrn_orient_matrix_UB_23      -0.0338
_diffrn_orient_matrix_UB_31      -0.011598
_diffrn_orient_matrix_UB_32      0.051675
_diffrn_orient_matrix_UB_33      0.006837
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1795
_diffrn_reflns_av_unetI/netI     0.3187
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5953
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        15.968
_diffrn_reflns_theta_max         15.968
_diffrn_reflns_theta_min         1.136
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.331
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        SADABS-2012/1 - Bruker AXS area detector scaling and absorption correcti
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.75
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     781
_refine_ls_number_reflns         5953
_refine_ls_number_restraints     1599
_refine_ls_restrained_S_all      0.843
_refine_ls_R_factor_all          0.2325
_refine_ls_R_factor_gt           0.0953
_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^)+(0.1390P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2261
_refine_ls_wR_factor_ref         0.3041
_reflns_Friedel_coverage         0
_reflns_number_gt                1780
_reflns_number_total             5953
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc07685d2.cif
_cod_data_source_block           4BrB-12CPP
_cod_original_cell_volume        6180(2)
_cod_database_code               1576281
_shelx_shelxl_version_number     2019/3
_shelx_fab_checksum              23347
_shelx_res_checksum              16255