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_4514508
_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_moiety         'C12 H8 Lu N3 O9, C O2'
_chemical_formula_sum            'C13 H8 Lu N3 O11'
_chemical_formula_weight         557.19
_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_date             2019-05-28
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.019(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0313(4)
_cell_length_b                   16.9997(6)
_cell_length_c                   11.1179(6)
_cell_measurement_reflns_used    2636
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.4970
_cell_measurement_theta_min      3.3880
_cell_volume                     1792.43(15)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7009
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.08
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.573
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76870
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.065
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'clear light cube'
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.334
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3152
_refine_ls_number_restraints     390
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0239P)^2^+2.2003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                2429
_reflns_number_total             3152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am9b04619_si_008.cif
_cod_data_source_block           CO2@NKMOF-3-Lu
_cod_original_cell_volume        1792.43(13)
_cod_database_code               4514508
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H2(0.015) H1(0.015) H8(0.013) H6(0.015) H12(0.016) H11(0.017)
 H5(0.02) H7(0.011)
 Fixed X: H2(1.5644) H1(1.3242) H8(0.8893) H6(1.2841) H12(1.1588) H11(1.1034)
 H5(1.5253) H7(0.9362)
 Fixed Y: H2(-0.1163) H1(-0.1336) H8(0.2872) H6(-0.0273) H12(0.1906)
 H11(0.1873) H5(-0.0126) H7(0.0925)
 Fixed Z: H2(0.5469) H1(0.4836) H8(0.3557) H6(0.1568) H12(0.277) H11(0.688)
 H5(0.2161) H7(-0.0478)
;
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_void_probe_radius 1.20