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_4120119
_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            'C42 H24 In3 N0 O16'
_chemical_formula_weight         1129.07
_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                   20.8131(10)
_cell_length_b                   20.8131(10)
_cell_length_c                   23.185(2)
_cell_measurement_temperature    296(2)
_cell_volume                     8697.8(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0691
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28067
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.412
_exptl_crystal_density_diffrn    0.431
_exptl_crystal_F_000             1102
_refine_diff_density_max         0.433
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         3810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0682
_reflns_number_gt                2805
_reflns_number_total             3810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4044642_si_002_2.cif
_cod_data_source_block           CPM-30
_cod_original_cell_volume        8697.9(10)
_cod_database_code               4120119