Hydrogen Sorption in Functionalized Metal-Organic Frameworks
Jesse L. C. Rowsell; Andrew R. Millward; Kyo Sung Park; Omar M. Yaghi; Journal of the American Chemical Society 126 (2004) 5666–5667; doi:10.1021/ja049408c

data_4112548
_publ_contact_author_email       oyaghi@umich.edu
_publ_section_title
;
 Hydrogen Sorption in Functionalized Metal-Organic Frameworks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5666
_journal_page_last               5667
_journal_paper_doi               10.1021/ja049408c
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C36 H36 O13 Zn4'
_chemical_formula_structural     'Zn4 O (C12 H12 O4)3'
_chemical_formula_sum            'C36 H36 O13 Zn4'
_chemical_formula_weight         938.21
_chemical_name_common            IRMOF-18
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F 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            8
_cell_length_a                   25.6135(7)
_cell_length_b                   25.6135(7)
_cell_length_c                   25.6135(7)
_cell_measurement_reflns_used    3563
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.465
_cell_measurement_theta_min      2.249
_cell_volume                     16803.8(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12108
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    1.157
_exptl_absorpt_correction_T_max  0.8188
_exptl_absorpt_correction_T_min  0.7085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
' SADABS, ratio of minimum to maximum apparent transmission:  0.789085'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.742
_exptl_crystal_description       block
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         1014
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1488P)^2^+4.6330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2108
_refine_ls_wR_factor_ref         0.2255
_reflns_number_gt                726
_reflns_number_total             1014
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja049408csi20040207_045910.cif
_cod_data_source_block           IRMOF-18
_cod_database_code               4112548