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_7251525
_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         'C22 H28 Mn N7 O11 P, 9(H2 O)'
_chemical_formula_sum            'C22 H46 Mn N7 O20 P'
_chemical_formula_weight         814.57
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-07-14
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2025-07-24 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                70.336(2)
_cell_angle_beta                 88.826(2)
_cell_angle_gamma                88.080(2)
_cell_formula_units_Z            1
_cell_length_a                   7.0184(4)
_cell_length_b                   10.1341(6)
_cell_length_c                   13.6387(8)
_cell_measurement_reflns_used    2010
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20.838
_cell_measurement_theta_min      2.904
_cell_volume                     912.93(9)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.966
_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  0.0278
_diffrn_reflns_av_unetI/netI     0.1303
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12624
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.370
_diffrn_reflns_theta_min         2.904
_diffrn_source_current           35.0
_diffrn_source_power             1.575
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0715 before and 0.0487 after correction.
The Ratio of minimum to maximum transmission is 0.8287.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       block
_exptl_crystal_F_000             427
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.208
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details
;
 Flack x determined using 1837 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.034(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         10000
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1433
_refine_ls_R_factor_gt           0.0725
_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^)+(0.0990P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1682
_refine_ls_wR_factor_ref         0.2031
_reflns_Friedel_coverage         0.886
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.856
_reflns_number_gt                5611
_reflns_number_total             10000
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00978b2.cif
_cod_data_source_block           1_a
_cod_depositor_comments
'Adding full bibliography for 7251524--7251526.cif.'
_cod_database_code               7251525
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.943
_shelx_estimated_absorpt_t_min   0.895
_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:
 O29(H29A,H29B), O33(H33A,H33B), O31(H31A,H31B), O30(H30A,H30B), O35(H35A,
 H35B), O13(H13A,H13B), O34(H34A,H34B), O37(H37A,H37B), O32(H32A,H32B)
2.b Free rotating group:
 O36(H36A,H36B)
2.c Rotating group:
 O28(H28A,H28B), O27(H27A,H27B), N6(H6A,H6B)
2.d Ternary CH refined with riding coordinates:
 C40(H40), C38(H38), C39(H39), C41(H41)
2.e Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B)
2.f Aromatic/amide H refined with riding coordinates:
 N5(H5), C30(H30), C37(H37), C20(H20), C26(H26), C31(H31), C29(H29), C28(H28),
 C21(H21A), C25(H25), C23(H23), C24(H24)
2.g Idealised tetrahedral OH refined as rotating group:
 O22(H22), O21(H21)
;
_shelx_res_checksum              51052
_olex2_submission_special_instructions 'No special instructions were received'