Guest-induced diverse self-assemblies of an oligopyrrole
Fang, Yicheng; Wei, Huiqi; Li, Caixia; Liu, Gen; Wang, Fan; Wu, Lamei; Huang, Zhengxi; Chen, Xi; Zhang, Zhan; CrystEngComm 28 (2026) 2023–2028; doi:10.1039/D5CE01204J

data_7251702
_publ_section_title
;
 Guest-induced diverse self-assemblies of an oligopyrrole
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2023
_journal_page_last               2028
_journal_paper_doi               10.1039/D5CE01204J
_journal_volume                  28
_journal_year                    2026
_chemical_formula_sum            'C131 H180 Br F6 N18 O18 S2'
_chemical_formula_weight         2552.95
_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   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-10-25 deposited with the CCDC.	2026-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                94.007(4)
_cell_angle_beta                 95.264(3)
_cell_angle_gamma                110.225(3)
_cell_formula_units_Z            2
_cell_length_a                   19.2799(14)
_cell_length_b                   21.1893(16)
_cell_length_c                   24.3397(17)
_cell_measurement_reflns_used    9669
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      41.97
_cell_measurement_theta_min      2.38
_cell_volume                     9235.9(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.1031
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            151081
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        42.486
_diffrn_reflns_theta_max         42.486
_diffrn_reflns_theta_min         1.595
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  0.7483
_exptl_absorpt_correction_T_min  0.6330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.918
_exptl_crystal_description       plate
_exptl_crystal_F_000             2714
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1658
_refine_ls_number_reflns         19358
_refine_ls_number_restraints     131
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0791
_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^)+(0.1766P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2442
_refine_ls_wR_factor_ref         0.2649
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12500
_reflns_number_total             19358
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce01204j2.cif
_cod_data_source_block           240517j_0m
_cod_depositor_comments
'Adding full bibliography for 7251702--7251707.cif.'
_cod_database_code               7251702
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.969
_shelx_res_checksum              19027
_shelx_fab_checksum              80922