On the mechanism of mechanochemical molecular encapsulation in peptidic capsules
Szymański, M. P.; Jędrzejewska, H.; Wierzbicki, M.; Szumna, A.; Phys. Chem. Chem. Phys.  (2017) –; doi:10.1039/C7CP02603J

data_7228452
_publ_section_title
;
 On the mechanism of mechanochemical molecular encapsulation in peptidic
 capsules
;
_journal_name_full               'Phys. Chem. Chem. Phys.'
_journal_paper_doi               10.1039/C7CP02603J
_journal_year                    2017
_chemical_formula_sum            'C225.11 H259.71 Cl8.74 N24 O42.2'
_chemical_formula_weight         4286.62
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-17 deposited with the CCDC.
2017-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                112.63
_cell_angle_beta                 96.40
_cell_angle_gamma                99.29
_cell_formula_units_Z            1
_cell_length_a                   17.7700(4)
_cell_length_b                   18.0900(5)
_cell_length_c                   19.190(2)
_cell_measurement_reflns_used    322
_cell_measurement_temperature    100
_cell_measurement_theta_max      4.06
_cell_measurement_theta_min      2.03
_cell_volume                     5516.2(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.900
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  synchrotron
_diffrn_measurement_method       rotation
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7085
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.900
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            92673
_diffrn_reflns_point_group_measured_fraction_full 0.877
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        24.944
_diffrn_reflns_theta_max         24.944
_diffrn_reflns_theta_min         1.167
_exptl_absorpt_coefficient_mu    0.191
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       prism
_exptl_crystal_F_000             2265
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform, methanol'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
;
 Flack x determined using 15625 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2913
_refine_ls_number_reflns         34215
_refine_ls_number_restraints     2177
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1167P)^2^+3.0853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1761
_refine_ls_wR_factor_ref         0.1774
_reflns_Friedel_coverage         0.950
_reflns_Friedel_fraction_full    0.855
_reflns_Friedel_fraction_max     0.855
_reflns_number_gt                33631
_reflns_number_total             34215
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cp02603j2.cif
_cod_data_source_block           L1_2_C60
_cod_original_cell_volume        5516.0(7)
_cod_original_formula_sum        'C225.11 H259.71 Cl8.74 N24 O42.20'
_cod_database_code               7228452
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              93212