Length-Dependent Formation of Transmembrane Pores by 310-Helical α-Aminoisobutyric Acid Foldamers.
Jones, Jennifer E.; Diemer, Vincent; Adam, Catherine; Raftery, James; Ruscoe, Rebecca E.; Sengel, Jason T.; Wallace, Mark I.; Bader, Antoine; Cockroft, Scott L.; Clayden, Jonathan; Webb, Simon J.; Journal of the American Chemical Society 138 (2016) 688–695; doi:10.1021/jacs.5b12057

data_4124889
_publ_section_title
;
 Length-Dependent Formation of Transmembrane Pores by 310-Helical
 \a-Aminoisobutyric Acid Foldamers.
;
_journal_issue                   2
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              688
_journal_page_last               695
_journal_paper_doi               10.1021/jacs.5b12057
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C49 H89 N13 O12 Si'
_chemical_formula_weight         1080.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.068(2)
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   39.3342(12)
_cell_length_b                   18.0326(5)
_cell_length_c                   73.883(2)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.13
_cell_measurement_theta_min      2.44
_cell_volume                     52111(3)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_laue_measured_fraction_full 0.925
_diffrn_reflns_laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       90
_diffrn_reflns_limit_l_min       -82
_diffrn_reflns_number            92636
_diffrn_reflns_point_group_measured_fraction_full 0.925
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         70.226
_diffrn_reflns_theta_min         2.259
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_description       block
_exptl_crystal_F_000             18688
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.144
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details
; 
 Refined as a perfect inversion twin. 
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5575
_refine_ls_number_reflns         59010
_refine_ls_number_restraints     142
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0801
_refine_ls_shift/su_max          0.514
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1499P)^2^+72.9396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2200
_refine_ls_wR_factor_ref         0.2401
_reflns_Friedel_coverage         1.000
_reflns_friedel_fraction_full    0.925
_reflns_friedel_fraction_max     0.915
_reflns_number_gt                47617
_reflns_number_total             59010
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b12057_si_002.cif
_cod_data_source_block           s4021pa
_cod_database_code               4124889
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.797
_shelx_estimated_absorpt_t_max   0.945
_shelx_res_checksum              1402
_shelx_hkl_checksum              31610