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_4514510
_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 N3 Nd O9, 0.75(C O2)'
_chemical_formula_sum            'C12.75 H8 N3 Nd O10.5'
_chemical_formula_weight         515.46
_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                 109.322(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2441(4)
_cell_length_b                   17.1637(5)
_cell_length_c                   11.2495(3)
_cell_measurement_reflns_used    2440
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      25.3130
_cell_measurement_theta_min      3.4860
_cell_volume                     1866.55(11)
_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      120.00(10)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0381
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7000
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.05
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.840
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82247
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'clear light cube'
_exptl_crystal_F_000             998
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.059
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3261
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0226P)^2^+15.1495P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                2522
_reflns_number_total             3261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am9b04619_si_009.cif
_cod_data_source_block           CO2@NKMOF-3-Nd
_cod_original_cell_volume        1866.55(10)
_cod_original_formula_sum        'C12.75 H8 N3 Nd O10.50'
_cod_database_code               4514510
_olex2_refinement_description
;
1. Others
 Fixed Sof: O10(0.75) O11(0.75) C13(0.75)
 Fixed Uiso: H1(0.018) H2(0.023) H7(0.019) H6(0.017) H5(0.023) H8(0.02)
 H11(0.012) H12(0.018)
 Fixed X: H1(0.8266) H2(1.0635) H7(0.6626) H6(0.7851) H5(1.0219) H8(0.6091)
 H11(0.3875) H12(0.4378)
 Fixed Y: H1(0.133) H2(0.1154) H7(-0.1928) H6(0.0296) H5(0.0149) H8(-0.3129)
 H11(-0.2116) H12(-0.0917)
 Fixed Z: H1(0.4828) H2(0.5464) H7(0.2682) H6(0.1598) H5(0.2151) H8(0.1791)
 H11(-0.1454) H12(-0.0483)
;
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_void_probe_radius 1.20