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_4514504
_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, C3 H7 N O'
_chemical_formula_sum            'C15 H15 Lu N4 O10'
_chemical_formula_weight         586.28
_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     iterative
_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                 109.554(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0344(7)
_cell_length_b                   17.3268(9)
_cell_length_c                   11.3146(7)
_cell_measurement_reflns_used    3033
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.4270
_cell_measurement_theta_min      3.5300
_cell_volume                     1853.7(2)
_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    'olex2.solve (Bourhis et al., 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0600
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7016
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.03
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.391
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64206
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    2.101
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'clear light colourless'
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.296
_refine_diff_density_min         -1.312
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3364
_refine_ls_number_restraints     630
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0461P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                2854
_reflns_number_total             3364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am9b04619_si_004.cif
_cod_data_source_block           NKMOF-3-Lu
_cod_database_code               4514504
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H11(0.012) H8(0.012) H12(0.015) H7(0.012) H6(0.015) H2(0.014)
 H5(0.017) H14A(0.18) H14B(0.18) H14C(0.18) H15(0.102) H1(0.016) H13A(0.102)
 H13B(0.102) H13C(0.102)
 Fixed X: H11(-0.5246) H8(-0.5668) H12(-0.2844) H7(-0.3226) H6(-0.1504)
 H2(0.0927) H5(-0.095) H14A(-0.3831) H14B(-0.316) H14C(-0.3523) H15(-0.6988)
 H1(0.0459) H13A(-0.5183) H13B(-0.5083) H13C(-0.6535)
 Fixed Y: H11(-0.0056) H8(-0.1083) H12(-0.021) H7(-0.1282) H6(0.1948)
 H2(0.2844) H5(0.315) H14A(0.2355) H14B(0.1761) H14C(0.2599) H15(0.1583)
 H1(0.097) H13A(0.2319) H13B(0.1417) H13C(0.1832)
 Fixed Z: H11(0.2901) H8(-0.0364) H12(0.3486) H7(0.0301) H6(0.2127) H2(0.1351)
 H5(0.2977) H14A(0.3166) H14B(0.4247) H14C(0.4567) H15(0.2746) H1(0.5393)
 H13A(0.5553) H13B(0.5501) H13C(0.4855)
;
_olex2_submission_special_instructions 'No special instructions were received'