Generalized Synthesis of Zeolite-Type Metal-Organic Frameworks Encapsulating Immobilized Transition-Metal Clusters
Shou-Tian Zheng; Chengyu Mao; Tao Wu; Sangyune Lee; Pingyun Feng; Xianhui Bu; Journal of the American Chemical Society 134 (2012) 11936–11939; doi:10.1021/ja305181y

data_4118370
_publ_section_title
;
 Generalized Synthesis of Zeolite-Type Metal-Organic Frameworks
 Encapsulating Immobilized Transition-Metal Clusters
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11936
_journal_page_last               11939
_journal_paper_doi               10.1021/ja305181y
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C72 H24 In5 N0 O48 Zn'
_chemical_formula_weight         2296.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_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            2
_cell_length_a                   22.7219(3)
_cell_length_b                   22.7219(3)
_cell_length_c                   17.3033(6)
_cell_measurement_reflns_used    4370
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      41.929
_cell_measurement_theta_min      4.649
_cell_volume                     8933.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II'
_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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18000
_diffrn_reflns_theta_full        22.43
_diffrn_reflns_theta_max         22.43
_diffrn_reflns_theta_min         1.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.6577
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.854
_exptl_crystal_description       prism
_exptl_crystal_F_000             2230
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.83(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         5804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0877P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                5096
_reflns_number_total             5804
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja305181y_si_002_7.cif
_cod_data_source_block           CPM-26-Zn
_cod_database_code               4118370