Controlled packing of metal-peptide superhelices with β-peptide foldamers.
Han, Ingyu; Lee, Ha-Jin; Choi, Soo Hyuk; Organic & biomolecular chemistry 24 (2026) 1600–1604; doi:10.1039/d6ob00111d

data_7160968
_publ_section_title
;
 Controlled packing of metal-peptide superhelices with &#x3b2;-peptide
 foldamers.
;
_journal_issue                   8
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1600
_journal_page_last               1604
_journal_paper_doi               10.1039/d6ob00111d
_journal_volume                  24
_journal_year                    2026
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C35 H48 N6 O4, 2(C H4 O)'
_chemical_formula_sum            'C37 H56 N6 O6'
_chemical_formula_weight         680.87
_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   geom
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc2qdd8t
_audit_creation_date             2025-12-09
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-12-09 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.783(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.339(5)
_cell_length_b                   18.620(9)
_cell_length_c                   10.873(5)
_cell_measurement_reflns_used    3290
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      19.98
_cell_measurement_theta_min      2.44
_cell_volume                     1886.6(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      253(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'PHOTON III M14'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1007
_diffrn_reflns_av_unetI/netI     0.1710
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21080
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.969
_diffrn_reflns_theta_min         2.173
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_description       Block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.465
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.112
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Flack x determined using 1174 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         9649
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.2273
_refine_ls_R_factor_gt           0.0988
_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^)+(0.1498P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2449
_refine_ls_wR_factor_ref         0.3155
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.952
_reflns_number_gt                3897
_reflns_number_total             9649
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6ob00111d2.cif
_cod_data_source_block           HIG-II-17
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' 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 7160968--7160971.cif.
;
_cod_original_cell_volume        1886.5(16)
_cod_database_code               7160968
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.991
_shelx_estimated_absorpt_t_min   0.963
_olex2_refinement_description
;
1. Restrained distances
 C36-O5
 1.43 with sigma of 0.003
 C37-O6
 1.43 with sigma of 0.003
 C7-C8
 1.52 with sigma of 0.003
 C9-C10
 1.52 with sigma of 0.003
 C10-C11
 1.52 with sigma of 0.003
 C15-C16
 1.52 with sigma of 0.003
 C19-C20
 1.52 with sigma of 0.003
 C18-C19
 1.52 with sigma of 0.003
 C17-C18
 1.52 with sigma of 0.003
 C16-C17
 1.52 with sigma of 0.003
 C26-C27
 1.52 with sigma of 0.003
 C27-C28
 1.52 with sigma of 0.003
 C28-C29
 1.52 with sigma of 0.003
2. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C37) \\sim Ueq: with sigma of
0.003 and sigma for terminal atoms of 0.006
3.a Ternary CH refined with riding coordinates:
 C7(H7), C13(H13), C15(H15), C21(H21), C23(H23), C29(H29)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B),
  C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C32(H32), C33(H33), C34(H34), C35(H35),
 N2(H2), N3(H3A), N4(H4A), N5(H5A)
3.d Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
3.e Idealised tetrahedral OH refined as rotating group:
 O5(H5B), O6(H6A)
;
_shelx_res_checksum              5711
_olex2_submission_special_instructions 'No special instructions were received'