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_7251704
_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_moiety
'0.5(C43 H59 N6 O4), 0.5(C43 H57 N6 O4), C F3 O3 S, C4 H8 O2'
_chemical_formula_sum            'C48 H66 F3 N6 O9 S'
_chemical_formula_weight         960.12
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-19
_audit_creation_method
; 
Olex2 1.3 
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) 
;
_audit_update_record
;
2025-09-20 deposited with the CCDC.	2026-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                73.270(11)
_cell_angle_beta                 74.936(10)
_cell_angle_gamma                77.737(10)
_cell_formula_units_Z            4
_cell_length_a                   15.482(4)
_cell_length_b                   17.588(4)
_cell_length_c                   23.232(6)
_cell_measurement_reflns_used    8994
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      57.07
_cell_measurement_theta_min      3.24
_cell_volume                     5785(3)
_computing_cell_refinement
'SAINT V8.40B Bruker-AXS, Madison WI for PHOTON III'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction
'SAINT V8.40B Bruker-AXS, Madison WI for PHOTON III'
_computing_molecular_graphics
'Bruker SHELXTL Bruker-AXS, Madison WI and local programs'
_computing_publication_material  'Bruker SHELXTL Bruker-AXS, Madison WI'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon III 28 detector'
_diffrn_detector_area_resol_mean ' 7.39 for PHOTON III'
_diffrn_detector_type            'Bruker Photon III 28'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  'Bruker Photon III'
_diffrn_measurement_method       'Profile data from \q/2\q scans'
_diffrn_radiation_monochromator  'Metaljet Helios MX'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_xray_symbol    'Ga K\a'
_diffrn_reflns_av_R_equivalents  0.1299
_diffrn_reflns_av_unetI/netI     0.1021
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            112355
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        52.097
_diffrn_reflns_theta_max         52.097
_diffrn_reflns_theta_min         2.308
_diffrn_source                   'METALJET liquid metal X-ray source'
_diffrn_source_current           3.57
_diffrn_source_power             0.2497215
_diffrn_source_target            Ga
_diffrn_source_type              'Sealed X-ray tube'
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.7488
_exptl_absorpt_correction_T_min  0.5370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 - Bruker AXS, Madison WI for PHOTON III'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_description       plate
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.00068(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1319
_refine_ls_number_reflns         19654
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.1011
_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^)+(0.1585P)^2^+4.6508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2763
_refine_ls_wR_factor_ref         0.2904
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14638
_reflns_number_total             19654
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce01204j2.cif
_cod_data_source_block           230417b_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7251702--7251707.cif.
;
_cod_original_cell_volume        5785(2)
_cod_database_code               7251704
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.968
_shelx_estimated_absorpt_t_min   0.920
_olex2_refinement_description
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups, All N(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2. Restrained distances 
 C1-C2 \\sim C1A-C2A 
 with sigma of 0.02 
 C2-O1 \\sim C2A-O1 
 with sigma of 0.02 
 C1-O1 \\sim C1A-O1 
 with sigma of 0.04 
 C1S-F1S \\sim C1T-F1T 
 with sigma of 0.02 
 C1S-F2S \\sim C1T-F2T 
 with sigma of 0.02 
 C1S-S1S \\sim C1T-S1T 
 with sigma of 0.02 
 C1S-F3S \\sim C1T-F3T 
 with sigma of 0.02 
 F2S-F3S \\sim F2T-F3T 
 with sigma of 0.04 
 F3S-S1S \\sim F3T-S1T 
 with sigma of 0.04 
 O1S-O3S \\sim O1T-O3T 
 with sigma of 0.04 
 O1S-S1S \\sim O1T-S1T 
 with sigma of 0.02 
 O2S-S1S \\sim O2T-S1T 
 with sigma of 0.02 
 O3S-S1S \\sim O3T-S1T 
 with sigma of 0.02 
 F2S-S1S \\sim F2T-S1T 
 with sigma of 0.04 
 O1S-O2S \\sim O1T-O2T 
 with sigma of 0.04 
 C1S-O1S \\sim C1T-O1T 
 with sigma of 0.04 
 C1S-O2S \\sim C1T-O2T 
 with sigma of 0.04 
 C1S-O3S \\sim C1T-O3T 
 with sigma of 0.04 
 O2S-O3S \\sim O2T-O3T 
 with sigma of 0.04 
 F1S-F2S \\sim F1T-F2T 
 with sigma of 0.04 
 F1S-F3S \\sim F1T-F3T 
 with sigma of 0.04 
 F1S-S1S \\sim F1T-S1T 
 with sigma of 0.04 
 C67-N10 \\sim C67A-N10 
 with sigma of 0.02 
 C2S-F6S \\sim C2T-F6T 
 with sigma of 0.02 
 F5S-F6S \\sim F5T-F6T 
 with sigma of 0.04 
 F6S-S2S \\sim F6T-S2S 
 with sigma of 0.04 
 C2S-F4S \\sim C2T-F4T 
 with sigma of 0.02 
 C2S-F5S \\sim C2T-F5T 
 with sigma of 0.02 
 F4S-F5S \\sim F4T-F5T 
 with sigma of 0.04 
 C2S-S2S \\sim C2T-S2S 
 with sigma of 0.02 
 F4S-F6S \\sim F4T-F6T 
 with sigma of 0.04 
 F4S-S2S \\sim F4T-S2S 
 with sigma of 0.04 
 F5S-S2S \\sim F5T-S2S 
 with sigma of 0.04 
 S2S-C2T \\sim S2S-C2S 
 with sigma of 0.01 
 N10-C67A \\sim N10A-C67A 
 with sigma of 0.02 
 C65-N10 \\sim C65-N10A 
 with sigma of 0.02 
 C67-N10 \\sim C67-N10A 
 with sigma of 0.02 
 C64-N10 \\sim C64-N10A 
 with sigma of 0.02 
3. Uiso/Uaniso restraints and constraints 
Uanis(C2) = Uanis(C2A) 
Uanis(S1S) = Uanis(S1T) 
Uanis(F3S) = Uanis(F3T) 
Uanis(F2S) = Uanis(F1T) 
Uanis(F2S) = Uanis(O1T) 
Uanis(O2S) = Uanis(O3T) 
Uanis(C1S) = Uanis(C1T) 
Uanis(F1S) = Uanis(F2T) 
Uanis(C2T) = Uanis(C2S) 
Uanis(F6S) = Uanis(F6T) 
Uanis(F4S) = Uanis(F4T) 
4. Rigid body (RIGU) restrains 
 S1T 
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 
 S2S 
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 
5. Others 
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(1) 
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=FVAR(1) 
 Sof(C1T)=Sof(F1T)=Sof(F3T)=Sof(F2T)=Sof(S1T)=Sof(O2T)=Sof(O1T)=Sof(O3T)=1- 
 FVAR(2) 
 Sof(C1S)=Sof(F1S)=Sof(F2S)=Sof(F3S)=Sof(O1S)=Sof(O2S)=Sof(O3S)=Sof(S1S)=FVAR(2) 
 Sof(C67A)=Sof(H67D)=Sof(H67E)=Sof(H67F)=1-FVAR(3) 
 Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=FVAR(3) 
 Sof(C2T)=Sof(F4T)=Sof(F6T)=Sof(F5T)=1-FVAR(4) 
 Sof(C2S)=Sof(F4S)=Sof(F5S)=Sof(F6S)=FVAR(4) 
 Sof(N10A)=1-FVAR(5) 
 Sof(N10)=FVAR(5) 
6.a Secondary CH2 refined with riding coordinates: 
 C2(H2A,H2B), C8(H8A,H8B), C10(H10A,H10B), C16(H16A,H16B), C18(H18A,H18B), 
 C29(H29A,H29B), C31(H31A,H31B), C37(H37A,H37B), C39(H39A,H39B), C42(H42A,H42B), 
  C45(H45A,H45B), C51(H51A,H51B), C53(H53A,H53B), C59(H59A,H59B), C61(H61A, 
 H61B), C72(H72A,H72B), C74(H74A,H74B), C80(H80A,H80B), C82(H82A,H82B), 
 C85(H85A,H85B), C89(H89A,H89B), C93(H93A,H93B), C2A(H2AA,H2AB) 
6.b Aromatic/amide H refined with riding coordinates: 
 C21(H21), C22(H22), N1(H1), N2(H2), N5(H5), N6(H6), N7(H7), N8(H8), N11(H11), 
 N12(H12) 
6.c Idealised Me refined as rotating group: 
 C1(H1A,H1B,H1C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), 
 C19(H19A,H19B,H19C), C24(H24A,H24B,H24C), C30(H30A,H30B,H30C), C32(H32A,H32B, 
 H32C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C43(H43A,H43B,H43C), C44(H44A, 
 H44B,H44C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C60(H60A,H60B,H60C), 
 C62(H62A,H62B,H62C), C67(H67A,H67B,H67C), C73(H73A,H73B,H73C), C75(H75A,H75B, 
 H75C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C), C86(H86A,H86B,H86C), C87(H87A, 
 H87B,H87C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C94(H94A,H94B,H94C), 
 C1A(H1AA,H1AB,H1AC), C67A(H67D,H67E,H67F) 
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              6796
_shelx_fab_checksum              98599
_olex2_submission_special_instructions 'No special instructions were received'