Hydrogen Adsorption in a Highly Stable Porous Rare-Earth Metal-Organic Framework: Sorption Properties and Neutron Diffraction Studies
Junhua Luo; Hongwu Xu; Yun Liu; Yusheng Zhao; Luke L. Daemen; Craig Brown; Tatiana V. Timofeeva; Shengqian Ma; Hong-Cai Zhou; Journal of the American Chemical Society 130 (2008) 9626–9627; doi:10.1021/ja801411f

data_4108100
_publ_section_title
;
 Hydrogen Adsorption in a Highly Stable Porous Rare-Earth Metal-Organic
 Framework: Sorption Properties and Neutron Diffraction Studies
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9626
_journal_page_last               9627
_journal_paper_doi               10.1021/ja801411f
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C9 H5 O7 Y'
_chemical_formula_weight         314.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           95
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4cw 2c'
_symmetry_space_group_name_H-M   'P 43 2 2'
_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                   10.223(3)
_cell_length_b                   10.223(3)
_cell_length_c                   14.493(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1514.7(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0769
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1696
_diffrn_reflns_theta_full        17.49
_diffrn_reflns_theta_max         17.49
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    3.865
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_F_000             616
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.87(8)
_refine_ls_extinction_coef       0.054(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0773
_refine_ls_shift/su_max          0.775
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1443P)^2^+13.0360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1930
_refine_ls_wR_factor_ref         0.1976
_reflns_number_gt                432
_reflns_number_total             468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja801411f-file001.cif
_cod_data_source_block           Luo152
_cod_original_cell_volume        1514.6(7)
_cod_database_code               4108100