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_4107003
_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            'C64 H47 I6 N13 O3 Zn3'
_chemical_formula_weight         2003.66
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.249(6)
_cell_length_b                   13.798(3)
_cell_length_c                   44.834(10)
_cell_measurement_reflns_used    8536
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      22.70
_cell_measurement_theta_min      2.29
_cell_volume                     16857(6)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0761
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            147173
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    3.089
_exptl_absorpt_correction_T_max  0.8864
_exptl_absorpt_correction_T_min  0.6218
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_description       prism
_exptl_crystal_F_000             7632
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.04
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_platon_squeeze_details
;
;
_refine_diff_density_max         2.356
_refine_diff_density_min         -2.504
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     1002
_refine_ls_number_reflns         14366
_refine_ls_number_restraints     848
_refine_ls_restrained_S_all      1.260
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0986
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3159
_refine_ls_wR_factor_ref         0.3358
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_reflns_threshold_expression     >2sigma(I)
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_cod_data_source_block           pbca
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_cod_database_code               4107003