Crystal-to-Crystal Guest Exchange of Large Organic Molecules within a 3D Coordination Network
Osamu Ohmori; Masaki Kawano; Makoto Fujita; Journal of the American Chemical Society 126 (2004) 16292–16293; doi:10.1021/ja046478a

data_4113312
_publ_section_title
;
 Crystal-to-Crystal Guest Exchange of Large Organic Molecules within a 3D
 Coordination Network
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16292
_journal_page_last               16293
_journal_paper_doi               10.1021/ja046478a
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C71 H36 I6 N13.5 O3 Zn3'
_chemical_formula_weight         2083.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 101.1170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.1126(11)
_cell_length_b                   15.1010(5)
_cell_length_c                   30.2397(10)
_cell_measurement_reflns_used    9124
_cell_measurement_temperature    78(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     15285.2(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker XSHELL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      78(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area detector system'
_diffrn_measurement_method       omega_scan
_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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            150222
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    3.410
_exptl_absorpt_correction_T_max  0.6850
_exptl_absorpt_correction_T_min  0.3732
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'deep red'
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_description       block
_exptl_crystal_F_000             7908
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_refine_diff_density_max         5.662
_refine_diff_density_min         -2.818
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         22249
_refine_ls_number_restraints     371
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1613
_refine_ls_R_factor_gt           0.1075
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1578P)^2^+354.4787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2964
_refine_ls_wR_factor_ref         0.3423
_reflns_number_gt                12982
_reflns_number_total             22249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja046478asi20040614_095526_3.cif
_cod_data_source_block           perylene_4c
_cod_original_formula_sum        'C71 H36 I6 N13.50 O3 Zn3'
_cod_database_code               4113312