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_7160969
_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_formula_sum            'C35.5 H50.5 Ag B F4 N6.5 O5'
_chemical_formula_weight         843.00
_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     dual
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2025-12-09 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.83(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.461(3)
_cell_length_b                   9.6300(19)
_cell_length_c                   15.925(3)
_cell_measurement_reflns_used    26465
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      0.401
_cell_volume                     1941.9(8)
_computing_cell_refinement       HKL3000
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Pilatus3 6M from Dectris'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.1324
_diffrn_reflns_av_unetI/netI     0.1106
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26398
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         27.799
_diffrn_reflns_theta_min         1.584
_diffrn_source                   'PLSII 11C Micro-MX'
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             874
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details
; 
 Flack x determined using 1423 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.10(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         9084
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1407
_refine_ls_R_factor_gt           0.0855
_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^)+(0.1581P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2310
_refine_ls_wR_factor_ref         0.2601
_reflns_Friedel_coverage         0.857
_reflns_Friedel_fraction_full    0.947
_reflns_Friedel_fraction_max     0.927
_reflns_number_gt                4768
_reflns_number_total             9084
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6ob00111d2.cif
_cod_data_source_block           A
_cod_depositor_comments
'Adding full bibliography for 7160968--7160971.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C35.50 H50.50 Ag B F4 N6.50 O5'
_cod_database_code               7160969
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.983
_shelx_estimated_absorpt_t_max   0.992
_shelx_res_checksum              63786