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_1576282
_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         'C18 H10 B2 Br2 O4'
_chemical_formula_sum            'C18 H10 B2 Br2 O4'
_chemical_formula_weight         471.7
_chemical_name_systematic        2BrB-ter
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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             2025-02-24T13:32:32-00:00
_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                 92.450(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.8913(10)
_cell_length_b                   9.754(3)
_cell_length_c                   21.717(6)
_cell_measurement_reflns_used    1822
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.09
_cell_measurement_theta_min      3.75
_cell_measurement_wavelength     0.71073
_cell_volume                     823.5(4)
_computing_cell_refinement       'SAINT V8.38A 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 0.99
_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      0.072012
_diffrn_orient_matrix_UB_12      0.090692
_diffrn_orient_matrix_UB_13      -0.016636
_diffrn_orient_matrix_UB_21      0.056677
_diffrn_orient_matrix_UB_22      -0.044947
_diffrn_orient_matrix_UB_23      -0.039635
_diffrn_orient_matrix_UB_31      -0.240492
_diffrn_orient_matrix_UB_32      0.016564
_diffrn_orient_matrix_UB_33      -0.016464
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1516
_diffrn_reflns_av_unetI/netI     0.2343
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20792
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.99
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.424
_diffrn_reflns_theta_min         1.877
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.944
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        SADABS-2016/2 - Bruker AXS area detector scaling and absorption correcti
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.837
_refine_diff_density_min         -1.54
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     107
_refine_ls_number_reflns         20792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1783
_refine_ls_R_factor_gt           0.0952
_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^)+(0.0900P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2173
_refine_ls_wR_factor_ref         0.2661
_reflns_Friedel_coverage         0
_reflns_number_gt                11375
_reflns_number_total             20792
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc07685d2.cif
_cod_data_source_block           2BrB-ter
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1576282
_shelx_estimated_absorpt_t_min   0.638
_shelx_estimated_absorpt_t_max   0.908
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              46984