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_7251703
_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            'C43 H55 F3 N6 O11 S'
_chemical_formula_weight         920.99
_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-2019/3
_audit_update_record
;
2025-09-20 deposited with the CCDC.	2026-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                95.950(4)
_cell_angle_beta                 92.330(4)
_cell_angle_gamma                102.751(4)
_cell_formula_units_Z            4
_cell_length_a                   17.5583(16)
_cell_length_b                   17.8234(16)
_cell_length_c                   20.4700(17)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      42.09
_cell_measurement_theta_min      3.03
_cell_volume                     6201.1(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.1076
_diffrn_reflns_av_unetI/netI     0.0957
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            81732
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        42.485
_diffrn_reflns_theta_max         42.485
_diffrn_reflns_theta_min         1.892
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    0.986
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.233
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       0.048(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   2.839
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         12959
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      2.850
_refine_ls_R_factor_all          0.3666
_refine_ls_R_factor_gt           0.3156
_refine_ls_shift/su_max          0.459
_refine_ls_shift/su_mean         0.035
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.6573
_refine_ls_wR_factor_ref         0.6913
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7507
_reflns_number_total             12959
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce01204j2.cif
_cod_data_source_block           240624d_0m
_cod_depositor_comments
'Adding full bibliography for 7251702--7251707.cif.'
_cod_database_code               7251703
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.930
_shelx_estimated_absorpt_t_max   0.941
_shelx_res_checksum              94381