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_7125060
_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            'C108 H166 N55 O59.5 Pd8 Si4'
_chemical_formula_weight         4150.51
_chemical_name_systematic
'(M8L4 bowl) - (cyclic tetrasiloxane) complex'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 96.472(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.8071(15)
_cell_length_b                   18.2127(12)
_cell_length_c                   40.556(3)
_cell_measurement_reflns_used    9175
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.411
_cell_measurement_theta_min      2.237
_cell_volume                     18207(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX-3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker XP'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0904
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            202281
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.594
_diffrn_reflns_theta_min         1.643
_diffrn_source                   'fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8396
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         6.628
_refine_diff_density_min         -2.397
_refine_diff_density_rms         0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1893
_refine_ls_number_reflns         55720
_refine_ls_number_restraints     478
_refine_ls_restrained_S_all      1.952
_refine_ls_R_factor_all          0.2592
_refine_ls_R_factor_gt           0.1562
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1300P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4073
_refine_ls_wR_factor_ref         0.4493
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25705
_reflns_number_total             55720
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc06551a2.cif
_cod_data_source_block           wang73
_cod_original_cell_volume        18206(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C108 H166 N55 O59.50 Pd8 Si4'
_cod_database_code               7125060
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.842
_shelx_estimated_absorpt_t_max   0.916
_shelx_res_checksum              42528
_shelx_hkl_checksum              30111