Diels-Alder via Molecular Recognition in a Crystalline Molecular Flask
Koki Ikemoto; Yasuhide Inokuma; Makoto Fujita; Journal of the American Chemical Society 133 (2011) 16806–16808; doi:10.1021/ja2079064

data_4107002
_publ_contact_author             'Makoto Fujita'
_publ_contact_author_email       mfujita@appchem.t.u-tokyo.ac.jp
_publ_section_title
;
 Diels-Alder via Molecular Recognition in a Crystalline Molecular Flask
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16806
_journal_page_last               16808
_journal_paper_doi               10.1021/ja2079064
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C82 H60 I6 N16 O8 Zn3'
_chemical_formula_weight         2355.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.165(4)
_cell_length_b                   13.745(2)
_cell_length_c                   46.162(7)
_cell_measurement_reflns_used    8439
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.42
_cell_volume                     17236(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            183748
_diffrn_reflns_theta_full        28.52
_diffrn_reflns_theta_max         28.52
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    3.041
_exptl_absorpt_correction_T_max  0.8881
_exptl_absorpt_correction_T_min  0.8386
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_description       prism
_exptl_crystal_F_000             9088
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.019
_refine_diff_density_min         -1.404
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1083
_refine_ls_number_reflns         20760
_refine_ls_number_restraints     178
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0630P)^2^+218.9192P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                14762
_reflns_number_total             20760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2079064_si_003.cif
_cod_data_source_block           pbca
_cod_database_code               4107002