Bimolecular Reaction via the Successive Introduction of Two Substrates into the Crystals of Networked Molecular Cages
Yasuhide Inokuma; Nodoka Kojima; Tatsuhiko Arai; Makoto Fujita; Journal of the American Chemical Society 133 (2011) 19691–19693; doi:10.1021/ja209290t

data_4107204
_publ_contact_author             'Makoto Fujita'
_publ_contact_author_email       mfujita@appchem.t.u-tokyo.ac.jp
_publ_section_title
;
 Bimolecular Reaction via the Successive Introduction of Two Substrates
 into the Crystals of Networked Molecular Cages
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19691
_journal_page_last               19693
_journal_paper_doi               10.1021/ja209290t
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C58.65 H45.93 Co N12.72 O2.72 S2'
_chemical_formula_sum            'C58.65 H45.93 Co N12.72 O2.72 S2'
_chemical_formula_weight         1095.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           228
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4ud 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 c :2'
_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            192
_cell_length_a                   74.992(3)
_cell_length_b                   74.992(3)
_cell_length_c                   74.992(3)
_cell_measurement_reflns_used    9289
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      23.43
_cell_measurement_theta_min      2.17
_cell_volume                     421740(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1731
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       88
_diffrn_reflns_limit_h_min       -89
_diffrn_reflns_limit_k_max       89
_diffrn_reflns_limit_k_min       -89
_diffrn_reflns_limit_l_max       82
_diffrn_reflns_limit_l_min       -89
_diffrn_reflns_number            769003
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_T_max  0.9089
_exptl_absorpt_correction_T_min  0.8826
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.828
_exptl_crystal_description       prism
_exptl_crystal_F_000             108988
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.734
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.894
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         15484
_refine_ls_number_restraints     119
_refine_ls_restrained_S_all      2.910
_refine_ls_R_factor_all          0.1747
_refine_ls_R_factor_gt           0.1581
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3892
_refine_ls_wR_factor_ref         0.3986
_reflns_number_gt                13281
_reflns_number_total             15484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja209290t_si_002.cif
_cod_data_source_block           fd3c
_cod_original_cell_volume        421737(28)
_cod_original_sg_symbol_H-M      'F d -3 c'
_cod_database_code               4107204