A Stimuli-Responsive Molecular Capsule with Switchable Dynamics, Chirality, and Encapsulation Characteristics.
Zhiquan, Lei; Xie, Han; Border, Sarah E.; Gallucci, Judith; Pavlović, Radoslav Z; Badjić, Jovica D; Journal of the American Chemical Society 140 (2018) 11091–11100; doi:10.1021/jacs.8b06190

data_4132767
_publ_section_title
;
 A Stimuli-Responsive Molecular Capsule with Switchable Dynamics,
 Chirality, and Encapsulation Characteristics.
;
_journal_issue                   35
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11091
_journal_page_last               11100
_journal_paper_doi               10.1021/jacs.8b06190
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety
'C60 H40 N7 O6, Cl1, C1 H4 O1, 1.5(C1 D1 Cl3)'
_chemical_formula_sum            'C62.5 H44 Cl5.5 D1.5 N7 O7'
_chemical_formula_weight         1203.04
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2018-03-07T13:37:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.614(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4626(7)
_cell_length_b                   19.0335(8)
_cell_length_c                   19.1173(8)
_cell_measurement_reflns_used    9585
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.047
_cell_measurement_theta_min      2.819
_cell_measurement_wavelength     0.71073
_cell_volume                     6603.0(5)
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'Apex3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT_2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON II CPAD'
_diffrn_radiation_monochromator  'TRIUMPH curved--crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            134541
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.087
_diffrn_reflns_theta_max         25.087
_diffrn_reflns_theta_min         2.819
_diffrn_source                   'fine--focus tube'
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS )'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.21
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2476
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
TITL shelx     P 21/n       R = 0.17
CELL   18.4626   19.0335   19.1173     90.00    100.61     90.00
SPGR P21/n
C101 0.345 0.508 0.154 !       6.07 eA-3
C102 0.297 0.600 0.188 !       4.30 eA-3
C103 0.718 0.027 0.614 !       3.96 eA-3
C104 0.353 0.048 0.314 !       2.80 eA-3
C105 0.246 0.523 0.184 !       2.12 eA-3
Q106 0.747 0.019 0.217 !       1.73 eA-3
Q107 0.284 0.344 0.704 !       1.58 eA-3
C108 0.207 0.594 0.104 !       1.54 eA-3
Q109 0.636 0.108 0.178 !       1.51 eA-3
Q110 0.387 0.363 0.206 !       1.34 eA-3
Q111 0.313 0.823 0.438 !       1.29 eA-3
Q112 0.109 0.666 0.236 !       1.25 eA-3
Q113 0.300 0.868 0.839 !       1.23 eA-3
Q114 0.624 0.689 0.751 !       0.99 eA-3
Q115 0.525 0.794 0.493 !       0.96 eA-3
Q116 0.608 0.811 0.580 !       0.92 eA-3
Q117 0.368 0.250 0.294 !       0.91 eA-3
C118 0.248 0.633 0.287 !       0.91 eA-3
C119 0.752 0.367 0.713 !       0.91 eA-3
Q120 0.201 0.435 0.676 !       0.90 eA-3
Q121 0.824 0.322 0.929 !       0.89 eA-3
Q122 0.295 0.674 0.275 !       0.88 eA-3
Q123 0.188 0.741 0.202 !       0.87 eA-3
Q124 0.737 0.189 0.651 !       0.87 eA-3
Q125 0.892 0.771 0.858 !       0.85 eA-3
Q126 0.144 0.782 0.789 !       0.74 eA-3
Q127 0.722 0.232 0.703 !       0.65 eA-3
Q128 0.238 0.954 0.041 !       0.61 eA-3
Q129 0.232 0.907 0.811 !       0.58 eA-3
Q130 0.131 0.268 0.073 !       0.58 eA-3
Q131 0.894 0.607 0.842 !       0.58 eA-3
Q132 0.357 0.683 0.338 !       0.52 eA-3
Q133 0.860 0.798 0.333 !       0.52 eA-3
;
_refine_diff_density_max         1.35
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     757
_refine_ls_number_reflns         11691
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.1029
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1370P)^2^+24.1252P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2881
_refine_ls_wR_factor_ref         0.2958
_reflns_number_gt                10274
_reflns_number_total             11691
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b06190_si_001.cif
_cod_data_source_block           Badjic2178
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C62.50 H44 Cl5.50 D1.50 N7 O7'
_cod_database_code               4132767
_platon_squeeze_void_probe_radius 1.20