Controllable construction of base pairing and chirality study in supramolecular assemblies based on guanine nucleotides
Lv, Jialin; Shan, Penghua; Lan, Ruoning; Zhu, Yirui; Hu, Qian; Li, Zhongkui; Han, Ju; Lian, Zeyu; Zhu, Yanhong; CrystEngComm 28 (2026) 1286–1298; doi:10.1039/D5CE00978B

data_7251526
_publ_section_title
;
 Controllable construction of base pairing and chirality study in
 supramolecular assemblies based on guanine nucleotides
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1286
_journal_page_last               1298
_journal_paper_doi               10.1039/D5CE00978B
_journal_volume                  28
_journal_year                    2026
_chemical_absolute_configuration ad
_chemical_formula_moiety         '2(C10 H13 N5 O8 P), 7(H2 O), C12 H12 N2'
_chemical_formula_sum            'C32 H52 N12 O23 P2'
_chemical_formula_weight         1034.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-07-17
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2025-05-09 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.864(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.4237(18)
_cell_length_b                   7.3860(11)
_cell_length_c                   26.548(4)
_cell_measurement_reflns_used    3567
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20.703
_cell_measurement_theta_min      2.680
_cell_volume                     2199.9(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0962
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            21428
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.185
_diffrn_reflns_theta_max         25.185
_diffrn_reflns_theta_min         2.107
_diffrn_source_current           35.0
_diffrn_source_power             1.575
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0744 before and 0.0559 after correction.
The Ratio of minimum to maximum transmission is 0.8533.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
;
 Flack x determined using 1681 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         7832
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0521
_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^)+(0.0545P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1220
_reflns_Friedel_coverage         0.839
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                4994
_reflns_number_total             7832
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00978b2.cif
_cod_data_source_block           ligand_a
_cod_depositor_comments
'Adding full bibliography for 7251524--7251526.cif.'
_cod_database_code               7251526
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.969
_shelx_estimated_absorpt_t_min   0.950
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O17(H17A,H17B), O20(H20A,H20B), O22(H22A,H22B), O23(H23A,H23B)
2.b Free rotating group:
 O18(H18A,H18B), O19(H19A,H19B), O21(H21A,H21B)
2.c Rotating group:
 N10(H10A,H10B)
2.d Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C4(H4A), C5(H5C), C12(H12), C13(H13), C14(H14A), C15(H15A)
2.e Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C11(H11A,H11B)
2.f Aromatic/amide H refined with riding coordinates:
 N4(H4), N8(H8), N11(H11), N12(H12A), C6(H6A), C16(H16), C21(H21), C22(H22),
 C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32)
2.g X=CH2 refined with riding coordinates:
 N5(H5A,H5B)
2.h Idealised tetrahedral OH refined as rotating group:
 O1(H1), O5(H5), O6(H6), O9(H9), O14(H14), O15(H15)
;
_shelx_res_checksum              23849
_olex2_submission_special_instructions 'No special instructions were received'