Peptide-based capsules with chirality-controlled functionalized interiors ‒ rational design and amplification from dynamic combinatorial libraries
Jędrzejewska, Hanna; Szumna, Agnieszka; Chemical Science  (2019) –; doi:10.1039/C8SC05455J

data_1550766
_publ_section_title
;
 Peptide-based capsules with chirality-controlled functionalized interiors
 -- rational design and amplification from dynamic combinatorial libraries
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC05455J
_journal_year                    2019
_chemical_formula_sum            'C101 H126.5 Cl1.5 N20 O20.5'
_chemical_formula_weight         2001.89
_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-2018/3
_audit_update_record
;
2018-12-05 deposited with the CCDC.    2019-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.50
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.060
_cell_length_b                   35.480
_cell_length_c                   22.490
_cell_measurement_reflns_used    9846
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.72
_cell_measurement_theta_min      1.08
_cell_volume                     28196.259
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.878
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.800
_diffrn_reflns_av_R_equivalents  0.0979
_diffrn_reflns_av_unetI/netI     0.0927
_diffrn_reflns_Laue_measured_fraction_full 0.878
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            91523
_diffrn_reflns_point_group_measured_fraction_full 0.850
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        24.931
_diffrn_reflns_theta_max         24.931
_diffrn_reflns_theta_min         0.915
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.127
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    0.943
_exptl_crystal_description       prism
_exptl_crystal_F_000             8496
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details
;
 Flack x determined using 7702 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.39(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2465
_refine_ls_number_reflns         29386
_refine_ls_number_restraints     2677
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0986
_refine_ls_shift/su_max          0.055
_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          0.2692
_refine_ls_wR_factor_ref         0.3023
_reflns_Friedel_coverage         0.898
_reflns_Friedel_fraction_full    0.821
_reflns_Friedel_fraction_max     0.821
_reflns_number_gt                21504
_reflns_number_total             29386
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc05455j2.cif
_cod_data_source_block           hj782
_cod_depositor_comments
;

2019-08-19
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C202 H253 Cl3 N40 O41'
_cod_original_formula_weight         4003.78
_cod_original_formula_units_Z            4
_cod_original_cell_volume        28196.3
_cod_database_code               1550766
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              628
_shelx_fab_checksum              32719