Entrapment of Metal Clusters in Metal-Organic Framework Channels by Extended Hooks Anchored at Open Metal Sites
Shou-Tian Zheng; Xiang Zhao; Samuel Lau; Addis Fuhr; Pingyun Feng; Xianhui Bu; Journal of the American Chemical Society 135 (2013) 10270–10273; doi:10.1021/ja4044642

data_4120120
_publ_section_title
;
 Entrapment of Metal Clusters in Metal-Organic Framework Channels by
 Extended Hooks Anchored at Open Metal Sites
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10270
_journal_page_last               10273
_journal_paper_doi               10.1021/ja4044642
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C60 H38 In3 N3 O20 Zn'
_chemical_formula_weight         1530.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           163
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   18.7843(8)
_cell_length_b                   18.7843(8)
_cell_length_c                   25.0267(11)
_cell_measurement_temperature    296(2)
_cell_volume                     7647.6(6)
_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_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  0.0990
_diffrn_reflns_av_sigmaI/netI    0.0904
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24965
_diffrn_reflns_theta_full        22.43
_diffrn_reflns_theta_max         22.43
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.632
_exptl_crystal_density_diffrn    0.665
_exptl_crystal_F_000             1512
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         3324
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.876
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0516P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                2140
_reflns_number_total             3324
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4044642_si_002_3.cif
_cod_data_source_block           CPM-31
_cod_database_code               4120120