Selective and rapid water transportation across a self-assembled peptide-diol channel via the formation of a dual water array
Mondal, Debashis; Dandekar, Bhupendra R.; Ahmad, Manzoor; Mondal, Abhishek; Mondal, Jagannath; Talukdar, Pinaki; Chemical Science 13 (2022) 9614–9623; doi:10.1039/D2SC01737G

data_1567439
_publ_section_title
;
 Selective and rapid water transportation across a self-assembled
 peptide-diol channel via the formation of a dual water array
;
_journal_issue                   33
_journal_name_full               'Chemical Science'
_journal_page_first              9614
_journal_page_last               9623
_journal_paper_doi               10.1039/D2SC01737G
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         '(C25 H40 N2 O4)'
_chemical_formula_sum            'C25 H40 N2 O4'
_chemical_formula_weight         432.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-06-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-11-16 deposited with the CCDC.	2022-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                81.540(6)
_cell_angle_beta                 78.191(6)
_cell_angle_gamma                89.814(6)
_cell_formula_units_Z            2
_cell_length_a                   9.3339(19)
_cell_length_b                   9.6044(18)
_cell_length_c                   14.535(3)
_cell_measurement_reflns_used    4670
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.29
_cell_measurement_theta_min      2.23
_cell_volume                     1261.1(4)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0669
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16669
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.756
_diffrn_reflns_theta_max         24.756
_diffrn_reflns_theta_min         2.145
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6755
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1504 before and 0.0582 after correction.
The Ratio of minimum to maximum transmission is 0.9066.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_description       Round
_exptl_crystal_F_000             550
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF : Nitrobenzene (10:1)'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.259
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4296
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1553
_refine_ls_R_factor_gt           0.0938
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0851P)^2^+3.6567P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2134
_refine_ls_wR_factor_ref         0.2500
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2656
_reflns_number_total             4296
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc01737g2.cif
_cod_data_source_block           Compound_14R
_cod_depositor_comments
'Adding full bibliography for 1567439--1567440.cif.'
_cod_database_code               1567439
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C12-C11
 1.507 with sigma of 0.02
 C9-C10
 1.507 with sigma of 0.02
 C12-C11 = C10-C9
 1.507 with sigma of 0.04
 C14-C13 \\sim C12-C11
 with sigma of 0.02
 C8-C7 \\sim C9-C10
 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C16(H16), C6(H6), C5(H5)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C17(H17A,H17B), C4(H4A,H4B), C8(H8A,H8B), C9(H9A,H9B), C12(H12A,
 H12B), C11(H11A,H11B), C10(H10A,H10B), C13(H13A,H13B)
3.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C20(H20), C19(H19), C21(H21), C23(H23), C22(H22)
3.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C), C14(H14A,H14B,H14C)
;
_shelx_res_checksum              42920
_shelx_hkl_checksum              51824
_olex2_submission_special_instructions 'No special instructions were received'