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_1567440
_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_absolute_configuration Chiral
_chemical_formula_sum            'C23 H40 N2 O5'
_chemical_formula_weight         424.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-11-16 deposited with the CCDC.	2022-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.014(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   37.83(2)
_cell_length_b                   4.929(3)
_cell_length_c                   12.845(7)
_cell_measurement_reflns_used    1022
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.40
_cell_measurement_theta_min      2.53
_cell_volume                     2377(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1223
_diffrn_reflns_av_unetI/netI     0.1475
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13714
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.085
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_description       Block
_exptl_crystal_F_000             928.0
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol : Water (10 : 1)'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details
;
 Flack x determined using 629 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.7(10)
_refine_ls_extinction_coef       0.032(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4026
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1303
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0749P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1804
_reflns_Friedel_coverage         0.708
_reflns_Friedel_fraction_full    0.917
_reflns_Friedel_fraction_max     0.917
_reflns_number_gt                2420
_reflns_number_total             4026
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc01737g2.cif
_cod_data_source_block           Compound_2R
_cod_depositor_comments
'Adding full bibliography for 1567439--1567440.cif.'
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1567440
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              18484
_shelx_hkl_checksum              7129