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_4104763
_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            'C65 H24 In8 N36 O50'
_chemical_formula_weight         3027.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           223
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_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                   20.195(3)
_cell_length_b                   20.195(3)
_cell_length_c                   20.195(3)
_cell_measurement_temperature    293(2)
_cell_volume                     8236(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1354
_diffrn_reflns_av_sigmaI/netI    0.1212
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5196
_diffrn_reflns_theta_full        21.97
_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  0.8921
_exptl_absorpt_correction_T_min  0.8921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS;(Sheldrick,2003)
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_F_000             2916
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         936
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 
 [0.00000+1.00000exp(2.50(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0245P)^2^+0.0000sin\q/\l] 
 where P = 0.33333Fo^2^ + 0.66667Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                385
_reflns_number_total             936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja903287v_si_001.cif
_cod_data_source_block           MOC-2
_cod_original_cell_volume        8235.8(18)
_cod_database_code               4104763