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_7125058
_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            'C204 H351 N130 O191 Pd20'
_chemical_formula_weight         9809.13
_chemical_name_systematic
'(M20L8 octahedral capsule) - calix[4]arene complex'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                 108.713(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   48.457(8)
_cell_length_b                   27.761(4)
_cell_length_c                   37.941(6)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.963
_cell_measurement_theta_min      2.245
_cell_volume                     48341(13)
_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 0.706
_diffrn_measured_fraction_theta_max 0.706
_diffrn_measurement_device_type  'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_unetI/netI     0.0998
_diffrn_reflns_Laue_measured_fraction_full 0.706
_diffrn_reflns_Laue_measured_fraction_max 0.706
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            77042
_diffrn_reflns_point_group_measured_fraction_full 0.706
_diffrn_reflns_point_group_measured_fraction_max 0.706
_diffrn_reflns_theta_full        24.222
_diffrn_reflns_theta_max         24.222
_diffrn_reflns_theta_min         1.621
_diffrn_source                   'fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             19732
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water, methanol'
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_refine_diff_density_max         4.142
_refine_diff_density_min         -1.707
_refine_diff_density_rms         0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.809
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1297
_refine_ls_number_reflns         27490
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.808
_refine_ls_R_factor_all          0.2464
_refine_ls_R_factor_gt           0.1800
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_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          0.4395
_refine_ls_wR_factor_ref         0.4958
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16820
_reflns_number_total             27490
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc06551a2.cif
_cod_data_source_block           wang68
_cod_original_cell_volume        48342(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7125058
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.798
_shelx_estimated_absorpt_t_max   0.968
_shelx_res_checksum              67370
_shelx_hkl_checksum              47650