Cation-induced kinetic trapping and enhanced hydrogen adsorption in a modulated anionic metal-organic framework
Sihai Yang; Xiang Lin; Alexander J. Blake; Gavin S. Walker; Peter Hubberstey; Neil R. Champness; Martin Schroder; Nature Chemistry 1 (2009) 487–493; doi:10.1038/nchem.333

data_1552073
_publ_section_title
;
 Cation-induced kinetic trapping and enhanced hydrogen adsorption in a
 modulated anionic metal-organic framework
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              487
_journal_page_last               493
_journal_paper_doi               10.1038/nchem.333
_journal_volume                  1
_journal_year                    2009
_chemical_formula_moiety
'In (C28 O8 H14) 0.75(Li), 0.25(H3 O), 5.5(H2 O)'
_chemical_formula_sum            'C28 H25.75 In Li0.75 O13.75'
_chemical_formula_weight         702.26
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.558(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.5845(12)
_cell_length_b                   9.7589(3)
_cell_length_c                   19.6525(6)
_cell_measurement_reflns_used    27058
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     6820.9(4)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_publication_material
'enCIFer (Allen et al., 2004); PLATON (Spek, 2003)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 66.06
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
'Bruker-Nonius APEXII CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.157
_diffrn_reflns_av_sigmaI/netI    0.081
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6242
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         3.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    .
_exptl_crystal_description       slab
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.79
_refine_diff_density_min         -0.86
_refine_diff_density_rms         0.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.111
_refine_ls_R_factor_gt           0.0850
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0927P)^2^+103.5P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.197
_refine_ls_wR_factor_ref         0.209
_reflns_number_gt                4401
_reflns_number_total             5792
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.333-s3.cif
_cod_data_source_block           1-Li
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1552073