Metal-directed hierarchical superhelices from hybrid peptide foldamers.
Dey, Sanjit; Roy, Souvik; Puneeth Kumar, DRGKoppalu R; Nalawade, Sachin A.; Singh, Manjeet; Toraskar, Sandip U.; Mahapatra, Souvik Panda; Gopi, Hosahudya N.; Chemical communications (Cambridge, England) 61 (2025) 2770–2773; doi:10.1039/d4cc05770h

data_7134158
_publ_section_title
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 Metal-directed hierarchical superhelices from hybrid peptide foldamers.
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_journal_issue                   13
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2770
_journal_page_last               2773
_journal_paper_doi               10.1039/d4cc05770h
_journal_volume                  61
_journal_year                    2025
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C29 H42 Cd I2 N6 O4'
_chemical_formula_sum            'C29 H42 Cd I2 N6 O4'
_chemical_formula_weight         904.915
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_Int_Tables_number      29
_audit_creation_date             2023-07-17
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2023.07.05 svn.r7b2821a9 for OlexSys, GUI svn.r6697)
;
_audit_update_record
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2023-08-06 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.103(2)
_cell_length_b                   8.573(1)
_cell_length_c                   24.367(3)
_cell_measurement_reflns_used    8947
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.408
_cell_measurement_theta_min      2.376
_cell_volume                     3572.8(7)
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.9997
_diffrn_reflns_Laue_measured_fraction_max 0.9997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            94130
_diffrn_reflns_point_group_measured_fraction_full 0.9997
_diffrn_reflns_point_group_measured_fraction_max 0.9997
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.38
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.379
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATESHAPE
_exptl_crystal_F_000             1770.543
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.7071
_refine_diff_density_min         -0.8369
_refine_diff_density_rms         0.1441
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   -0.000(10)
_refine_ls_d_res_high            0.8108
_refine_ls_d_res_low             8.5730
_refine_ls_goodness_of_fit_ref   1.0405
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    82
_refine_ls_number_parameters     410
_refine_ls_number_reflns         7010
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.0367
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+19.5253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0753
_reflns_Friedel_coverage         1.000
_reflns_limit_h_max              21
_reflns_limit_h_min              -20
_reflns_limit_k_max              10
_reflns_limit_k_min              -10
_reflns_limit_l_max              30
_reflns_limit_l_min              -30
_reflns_number_gt                6271
_reflns_number_total             7010
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4cc05770h2.cif
_cod_data_source_block           SDETRIAL_a
_cod_depositor_comments
'Adding full bibliography for 7134157--7134158.cif.'
_cod_original_cell_volume        3572.8(8)
_cod_original_sg_symbol_Hall     ' P 2c -2ac'
_cod_database_code               7134158
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.95(2)
 0.05(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C8-C9 \\sim C8-C9a
 with sigma of 0.02
 C10-C9 \\sim C10a-C9a
 with sigma of 0.02
 C9-C11 \\sim C9a-C11a
 with sigma of 0.02
 C8-C10 \\sim C8-C10a
 with sigma of 0.04
 C8-C11 \\sim C8-C11a
 with sigma of 0.04
 C10-C11 \\sim C10a-C11a
 with sigma of 0.04
4. Rigid body (RIGU) restrains
 C8, C9, C11, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9a, C10a, C11a, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H8bc)=Sof(H8bd)=Sof(C10a)=Sof(H10d)=Sof(H10e)=Sof(H10f)=Sof(C9a)=Sof(H9a)=
 Sof(C11a)=Sof(H11d)=Sof(H11e)=Sof(H11f)=1-FVAR(1)
 Sof(H8aa)=Sof(H8ab)=Sof(C10)=Sof(H10a)=Sof(H10b)=Sof(H10c)=Sof(C9)=Sof(H9)=
 Sof(C11)=Sof(H11a)=Sof(H11b)=Sof(H11c)=FVAR(1)
 Fixed U11: C8(0.01884)
 Fixed U12: C8(-0.00429)
 Fixed U13: C8(0.00509)
 Fixed U22: C8(0.03979)
 Fixed U23: C8(-0.00571)
 Fixed U33: C8(0.03008)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C15(H15), C9(H9), C17(H17), C9a(H9a)
6.b Secondary CH2 refined with riding coordinates:
 C8(H8aa,H8ab), C8(H8bc,H8bd), C16(H16a,H16b), C13(H13a,H13b), C14(H14a,H14b)
6.c Aromatic/amide H refined with riding coordinates:
 N4(H4), N3(H3), C29(H29), N5(H5), N2(H2), C28(H28), C26(H26), C3(H3a),
 C5(H5a), C1(H1), C27(H27), C2(H2a)
6.d Idealised Me refined as rotating group:
 C23(H23a,H23b,H23c), C10(H10a,H10b,H10c), C21(H21a,H21b,H21c), C18(H18a,H18b,
 H18c), C11(H11a,H11b,H11c), C19(H19a,H19b,H19c), C10a(H10d,H10e,H10f),
 C11a(H11d,H11e,H11f)
;
_olex2_submission_special_instructions 'No special instructions were received'