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_7251524
_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 N7 Ni O11 P, 5(H2 O), 2(O), C H4 O'
_chemical_formula_sum            'C23 H42 N7 Ni O19 P'
_chemical_formula_weight         810.31
_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     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2pnkyw
_audit_creation_date             2025-09-25
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-09-30 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                69.5870(10)
_cell_angle_beta                 85.8190(10)
_cell_angle_gamma                89.4590(10)
_cell_formula_units_Z            1
_cell_length_a                   6.90040(10)
_cell_length_b                   10.0094(2)
_cell_length_c                   13.4169(2)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      72.32
_cell_measurement_theta_min      6.43
_cell_volume                     866.06(3)
_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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      173.00
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20563
_diffrn_reflns_point_group_measured_fraction_full 0.922
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.402
_diffrn_reflns_theta_min         6.432
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.046
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6675
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0649 before and 0.0338 after correction.
The Ratio of minimum to maximum transmission is 0.8857.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.271
_refine_diff_density_min         -1.287
_refine_diff_density_rms         0.309
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         6261
_refine_ls_number_restraints     154
_refine_ls_restrained_S_all      1.499
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0696
_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^)+(0.1526P)^2^+2.0495P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1973
_refine_ls_wR_factor_ref         0.2263
_reflns_Friedel_coverage         0.872
_reflns_Friedel_fraction_full    0.869
_reflns_Friedel_fraction_max     0.850
_reflns_number_gt                6216
_reflns_number_total             6261
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00978b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7251524--7251526.cif.'
_cod_database_code               7251524
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.685
_shelx_estimated_absorpt_t_min   0.608
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.98(5)
 0.02(5)
2. 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 C(H,H,H) groups, All O(H) groups, All O(H,H) groups
3. Restrained distances
 O4-H13b
 1.82 with sigma of 0.01
 H13a-O17
 1.93 with sigma of 0.01
 N3-H12a
 1.85 with sigma of 0.01
 O13-H14b
 1.8 with sigma of 0.01
 H2b-O14
 1.99 with sigma of 0.01
 H16a-O6
 1.92 with sigma of 0.01
 H16b-O9
 2.23 with sigma of 0.01
 O19-C20
 1.43 with sigma of 0.005
 O6-H16a
 1.91 with sigma of 0.001
 H12a-N3
 1.87 with sigma of 0.001
 H18d-O15
 1.95 with sigma of 0.001
 H19-H5_$1
 -2.15 with sigma of 0.02
 H19-O15_$2
 1.85 with sigma of 0.001
 H13a_$3-O17_$3
 1.98 with sigma of 0.001
 O17_$3-H13a_$3
 1.9 with sigma of 0.001
 H3a-H13b_$3
 2.12 with sigma of 0.01
 H13a_$3-O3 \\sim O3-H13b_$3
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(O11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O18) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.002
Uanis(C22) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N1)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(N5) \\sim Ueq,
Uanis(C7) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O2) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(N6) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of
0.005
Uanis(O16) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C17) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C16) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(N7) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
5. Others
 Sof(O18A)=Sof(H18c)=Sof(H18d)=1-FVAR(1)
 Sof(O18)=Sof(H18a)=Sof(H18b)=FVAR(1)
 Fixed X: Ni1(0.753922)
 Fixed Y: Ni1(0.446461)
 Fixed Z: Ni1(0.412395)
6.a Free rotating group:
 O12(H12a,H12b), O13(H13a,H13b), O14(H14a,H14b), O16(H16a,H16b), O18(H18a,
 H18b), O18A(H18c,H18d)
6.b Rotating group:
 O1(H1a,H1b), O2(H2a,H2b), O3(H3a,H3b)
6.c Ternary CH refined with riding coordinates:
 C1(H1), C3(H3), C5(H5a), C10(H10a)
6.d Secondary CH2 refined with riding coordinates:
 C7(H7c,H7d)
6.e Aromatic/amide H refined with riding coordinates:
 N5(H5), C2(H2), C4(H4), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C21(H21), C24(H24)
6.f Tetrahedral OH refined with riding coordinates:
 O9(H9)
6.g X=CH2 refined with riding coordinates:
 N7(H7a,H7b)
6.h Idealised Me refined as rotating group:
 C20(H20a,H20b,H20c)
6.i Idealised tetrahedral OH refined as rotating group:
 O10(H10), O19(H19)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'