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_7120200
_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         'C32 H48 N10 O12, 2(C3F6O1H1), 4(H2O)'
_chemical_formula_sum            'C38 H66 F18 N10 O15'
_chemical_formula_weight         1245.00
_chemical_properties_physical    ', Air-sensitive,radiation damage'
_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'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_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                 100.38(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   29.780(6)
_cell_length_b                   4.7000(9)
_cell_length_c                   20.220(4)
_cell_measurement_reflns_used    826
_cell_measurement_temperature    100(2)
_cell_volume                     2783.8(10)
_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 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'ADSC Quantum 315r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.95369
_diffrn_reflns_av_R_equivalents  0.1269
_diffrn_reflns_av_unetI/netI     0.1109
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14129
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        30.227
_diffrn_reflns_theta_max         30.227
_diffrn_reflns_theta_min         1.374
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.321
_exptl_absorpt_correction_T_max  0.8543
_exptl_absorpt_correction_T_min  0.7616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       needle
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.004
_exptl_crystal_size_min          0.002
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details
;
 Flack x determined using 961 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         3194
_refine_ls_number_restraints     251
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.1068
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2794
_refine_ls_wR_factor_ref         0.2918
_reflns_Friedel_coverage         0.715
_reflns_Friedel_fraction_full    0.923
_reflns_Friedel_fraction_max     0.923
_reflns_number_gt                2765
_reflns_number_total             3194
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc00846e2.cif
_cod_data_source_block           c2_a_sq
_cod_database_code               7120200
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              41031
_shelx_hkl_checksum              11283
_shelx_fab_checksum              12492