Molecular Sieving and Direct Visualization of CO<sub>2</sub> in Binding Pockets of an Ultramicroporous Lanthanide Metal-Organic Framework Platform.
Han, Lin; Pham, Tony; Zhuo, Mingjing; Forrest, Katherine A.; Suepaul, Shanelle; Space, Brian; Zaworotko, Michael J.; Shi, Wei; Chen, Yao; Cheng, Peng; Zhang, Zhenjie; ACS applied materials & interfaces 11 (2019) 23192–23197; doi:10.1021/acsami.9b04619

data_4514507
_publ_section_title
;
 Molecular Sieving and Direct Visualization of CO<sub>2</sub> in Binding
 Pockets of an Ultramicroporous Lanthanide Metal-Organic Framework
 Platform.
;
_journal_issue                   26
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              23192
_journal_page_last               23197
_journal_paper_doi               10.1021/acsami.9b04619
_journal_volume                  11
_journal_year                    2019
_chemical_formula_sum            'C13 H7 Eu N3 O11'
_chemical_formula_weight         533.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 109.154(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1657(4)
_cell_length_b                   17.0733(8)
_cell_length_c                   11.2076(5)
_cell_measurement_reflns_used    2368
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.6270
_cell_measurement_theta_min      3.3520
_cell_volume                     1837.53(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6569
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    3.476
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93328
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'clear light cube'
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3211
_refine_ls_number_restraints     163
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0130P)^2^+6.8690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                2532
_reflns_number_total             3211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am9b04619_si_006.cif
_cod_data_source_block           CO2@NKMOF-3-Eu
_cod_original_cell_volume        1837.53(14)
_cod_database_code               4514507
_platon_squeeze_void_probe_radius 1.20