An ionic ultramicroporous polymer with engineered nanopores enables enhanced acetylene/carbon dioxide separation
Raza, Asif; Nikkhah, Sousa Javan; Croitor, Lilia; Attallah, Ahmed Gamal; Hirschmann, Eric; Vandichel, Matthias; Mukherjee, Soumya; Chemical Communications 61 (2025) 6466–6469; doi:10.1039/D5CC01092F

data_7134362
_publ_section_title
;
 An ionic ultramicroporous polymer with engineered nanopores enables
 enhanced acetylene/carbon dioxide separation
;
_journal_issue                   35
_journal_name_full               'Chemical Communications'
_journal_page_first              6466
_journal_page_last               6469
_journal_paper_doi               10.1039/D5CC01092F
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C24 H27 N6, 3(Br), 2(H2 O)'
_chemical_formula_sum            'C24 H31 Br3 N6 O2'
_chemical_formula_weight         675.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-01-22 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                84.628(2)
_cell_angle_beta                 87.323(2)
_cell_angle_gamma                81.602(2)
_cell_formula_units_Z            2
_cell_length_a                   7.1766(3)
_cell_length_b                   11.8425(4)
_cell_length_c                   16.5364(6)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    159(2)
_cell_measurement_theta_max      69.7
_cell_measurement_theta_min      3.79
_cell_volume                     1383.46(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      159(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            55348
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         2.685
_exptl_absorpt_coefficient_mu    5.670
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         4871
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+2.1560P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0911
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4218
_reflns_number_total             4871
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc01092f4.cif
_cod_data_source_block           Ph3mVIm-Br
_cod_depositor_comments          'Adding full bibliography for 7134362.cif.'
_cod_database_code               7134362
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.397
_shelx_estimated_absorpt_t_max   0.397
_shelx_res_checksum              78233
_shelx_hkl_checksum              8900