Tunable Rare Earth fcu-MOF Platform: Access to Adsorption Kinetics Driven Gas/Vapor Separations via Pore Size Contraction.
Xue, Dong-Xu; Belmabkhout, Youssef; Shekhah, Osama; Jiang, Hao; Adil, Karim; Cairns, Amy J.; Eddaoudi, Mohamed; Journal of the American Chemical Society 137 (2015) 5034–5040; doi:10.1021/ja5131403

data_4123573
_publ_section_title
;
 Tunable Rare Earth fcu-MOF Platform: Access to Adsorption Kinetics Driven
 Gas/Vapor Separations via Pore Size Contraction.
;
_journal_issue                   15
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5034
_journal_page_last               5040
_journal_paper_doi               10.1021/ja5131403
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         '      C60 H24 O38 Tb6, 12(C) '
_chemical_formula_sum            'C72 H24 O38 Tb6'
_chemical_formula_weight         2450.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_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            4
_cell_length_a                   21.6843(3)
_cell_length_b                   21.6843(3)
_cell_length_c                   21.6843(3)
_cell_measurement_temperature    100(2)
_cell_volume                     10196.2(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  ' BRUKER ApexII X8'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'ImuS microsource'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6113
_diffrn_reflns_theta_full        65.58
_diffrn_reflns_theta_max         65.58
_diffrn_reflns_theta_min         5.77
_exptl_absorpt_coefficient_mu    20.645
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             4600
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_diff_density_max         2.006
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         495
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0634P)^2^+584.6675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                481
_reflns_number_total             495
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5131403_si_004.cif
_cod_data_source_block           FCU_MOF_Tb_1.4_Naphatelene_KAUST_(Pr._Eddaoudi)
_cod_depositor_comments
'Adding full bibliography for 4123571--4123573.cif.'
_cod_original_cell_volume        10196.2(4)
_cod_original_sg_symbol_Hall     '    -F 4 2 3 '
_cod_original_sg_symbol_H-M      Fm-3m
_cod_database_code               4123573