Exceptional Stability and High Hydrogen Uptake in Hydrogen-Bonded Metal-Organic Cubes Possessing ACO and AST Zeolite-like Topologies
Dorina F. Sava; Victor Ch. Kravtsov; Juergen Eckert; Jarrod F. Eubank; Farid Nouar; Mohamed Eddaoudi; Journal of the American Chemical Society 131 (2009) 10394–10396; doi:10.1021/ja903287v

data_4104764
_publ_section_title
;
 Exceptional Stability and High Hydrogen Uptake in Hydrogen-Bonded
 Metal-Organic Cubes Possessing ACO and AST Zeolite-like Topologies
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10394
_journal_page_last               10396
_journal_paper_doi               10.1021/ja903287v
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C60 H50 In8 N45 O48'
_chemical_formula_weight         3088.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           202
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 2 2 3'
_symmetry_space_group_name_H-M   'F m -3'
_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            4
_cell_length_a                   22.418(6)
_cell_length_b                   22.418(6)
_cell_length_c                   22.418(6)
_cell_measurement_temperature    298(2)
_cell_volume                     11267(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.1372
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7884
_diffrn_reflns_theta_full        20.76
_diffrn_reflns_theta_max         20.76
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    1.711
_exptl_absorpt_correction_T_max  0.8475
_exptl_absorpt_correction_T_min  0.8475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS;(Sheldrick,2003)
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_F_000             6004
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0611
_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^)+(0.1031P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1665
_reflns_number_gt                317
_reflns_number_total             548
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja903287v_si_002.cif
_cod_data_source_block           MOC-3
_cod_original_cell_volume        11266(5)
_cod_original_sg_symbol_H-M      'F m -3 m'
_cod_database_code               4104764