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_7251706
_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            'C45 H63 F3 N6 O8 S'
_chemical_formula_weight         905.07
_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-2025/1
_audit_update_record
;
2025-12-20 deposited with the CCDC.	2026-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                107.660(3)
_cell_angle_beta                 97.768(3)
_cell_angle_gamma                90.951(3)
_cell_formula_units_Z            2
_cell_length_a                   11.0234(7)
_cell_length_b                   14.6125(10)
_cell_length_c                   15.6272(10)
_cell_measurement_reflns_used    9761
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      57.05
_cell_measurement_theta_min      2.77
_cell_volume                     2372.2(3)
_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-2025/1 (Sheldrick, 2025)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.0669
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46599
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        52.980
_diffrn_reflns_theta_max         52.980
_diffrn_reflns_theta_min         2.610
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         8014
_refine_ls_number_restraints     327
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.1049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+12.9817P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2529
_refine_ls_wR_factor_ref         0.2573
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6652
_reflns_number_total             8014
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce01204j2.cif
_cod_data_source_block           251014a_zhangz_licxotf_0m
_cod_depositor_comments
'Adding full bibliography for 7251702--7251707.cif.'
_cod_database_code               7251706
_shelx_shelxl_version_number     2025/1
_shelx_estimated_absorpt_t_min   0.925
_shelx_estimated_absorpt_t_max   0.962
_shelx_res_checksum              72111