Zeolite-likeMetal-Organic Frameworks (ZMOFs) as Hydrogen Storage Platform: Lithium and Magnesium Ion-Exchange and H2-(rho-ZMOF) Interaction Studies
Farid Nouar; Juergen Eckert; Jarrod F. Eubank; Paul Forster; Mohamed Eddaoudi; Journal of the American Chemical Society 131 (2009) 2864–2870; doi:10.1021/ja807229a

data_4103958
_publ_section_title
;
 Zeolite-likeMetal-Organic Frameworks (ZMOFs) as Hydrogen Storage
 Platform: Lithium and Magnesium Ion-Exchange and H2-(rho-ZMOF)
 Interaction Studies
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2864
_journal_page_last               2870
_journal_paper_doi               10.1021/ja807229a
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C20 H16 In2 Mg N8 O22'
_chemical_formula_weight         974.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_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            24
_cell_length_a                   30.9840(2)
_cell_length_b                   30.9840(2)
_cell_length_c                   30.9840(2)
_cell_measurement_temperature    296(2)
_cell_volume                     29744.9(3)
_computing_cell_refinement       APEXII
_computing_data_collection       APEXII
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Synchrotron (Advanced Light Source)'
_diffrn_radiation_type           'Synchrotron x-ray'
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            107309
_diffrn_reflns_theta_full        31.10
_diffrn_reflns_theta_max         31.10
_diffrn_reflns_theta_min         4.54
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             11472
_exptl_crystal_size_max          120
_exptl_crystal_size_mid          120
_exptl_crystal_size_min          120
_refine_diff_density_max         0.834
_refine_diff_density_min         -1.200
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         3482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1327P)^2^+15.3799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1846
_refine_ls_wR_factor_ref         0.1944
_reflns_number_gt                2869
_reflns_number_total             3482
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja807229a_si_002.cif
_cod_data_source_block           mgrou_0m
_cod_database_code               4103958