Parallel and Antiparallel Cyclic D/L Peptide Nanotubes
Silk, Mitchell; Newman, Janet; Ratcliffe, Julian; White, Jacinta; Caradoc-Davies, Tom; Price, Jason R.; Perrier, Sebastien; Thompson, Philip Evan; Chalmers, David K.; Chem. Commun.  (2017) –; doi:10.1039/C7CC00846E

data_7120199
_publ_section_title
;
 Parallel and Antiparallel Cyclic D/L Peptide Nanotubes
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC00846E
_journal_year                    2017
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C44 H78 N10 O12, 18(H2 O)'
_chemical_formula_sum            'C44 H114 N10 O30'
_chemical_formula_weight         1263.45
_chemical_properties_physical    ', Air-sensitive,radiation damage'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-05-19 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.256(5)
_cell_length_b                   26.729(5)
_cell_length_c                   9.5380(19)
_cell_measurement_reflns_used    2469
_cell_measurement_temperature    100(2)
_cell_volume                     6439(2)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'SHELXLE (H\"ubschle, 2011)'
_computing_publication_material  'enCIFer (Allen, 2004)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'ADSC Quantum 315r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1257
_diffrn_reflns_av_unetI/netI     0.0903
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            36610
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        23.327
_diffrn_reflns_theta_max         23.327
_diffrn_reflns_theta_min         1.109
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       needle
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.001
_platon_squeeze_details          )
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
;
 Flack x determined using 1635 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.5(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         9053
_refine_ls_number_restraints     604
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0713
_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^)+(0.1208P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1768
_refine_ls_wR_factor_ref         0.2103
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_full    0.967
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                5139
_reflns_number_total             9053
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc00846e2.cif
_cod_data_source_block           structure_1_sq
_cod_database_code               7120199
_shelx_shelxl_version_number     2014/7
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              28859
_shelx_hkl_checksum              59686
_shelx_fab_checksum              2207