Capsule-bowl conversion triggered by a guest reaction.
Wang, Shitao; Sawada, Tomohisa; Fujita, Makoto; Chemical communications (Cambridge, England) 52 (2016) 11653–11656; doi:10.1039/c6cc06551a

data_7125057
_publ_section_title
;
 Capsule-bowl conversion triggered by a guest reaction.
;
_journal_issue                   78
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11653
_journal_page_last               11656
_journal_paper_doi               10.1039/c6cc06551a
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C176 H532 N135 O209 Pd20'
_chemical_formula_weight         10013.33
_chemical_name_systematic        'M20L8 octahedral capsule'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-08-08 deposited with the CCDC.
2016-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                71.625(3)
_cell_angle_beta                 74.386(3)
_cell_angle_gamma                67.204(3)
_cell_formula_units_Z            2
_cell_length_a                   25.125(7)
_cell_length_b                   25.841(9)
_cell_length_c                   36.446(9)
_cell_measurement_reflns_used    9053
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.136
_cell_measurement_theta_min      2.290
_cell_volume                     20408(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX-II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker XP'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_device_type  'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.1021
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            218154
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.637
_diffrn_reflns_theta_min         1.273
_diffrn_source                   'fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    0.970
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_description       block
_exptl_crystal_F_000             10250
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water, methanol'
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         5.379
_refine_diff_density_min         -2.194
_refine_diff_density_rms         0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3689
_refine_ls_number_reflns         91080
_refine_ls_number_restraints     498
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.1861
_refine_ls_R_factor_gt           0.1457
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1398P)^2^+735.4786P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3654
_refine_ls_wR_factor_ref         0.3887
_reflns_Friedel_coverage         0.000
_reflns_number_gt                62724
_reflns_number_total             91080
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc06551a2.cif
_cod_data_source_block           wang52
_cod_database_code               7125057
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.845
_shelx_estimated_absorpt_t_max   0.868
_shelx_res_checksum              41176
_shelx_hkl_checksum              57245