Topology meets MOF chemistry for pore-aperture fine tuning: ftw-MOF platform for energy-efficient separations via adsorption kinetics or molecular sieving
Xue, Dong-Xu; Cadiau, Amandine; Weseliński, Łukasz J.; Jiang, Hao; Bhatt, Prashant M.; Shkurenko, Aleksander; Wojtas, Lukasz; Zhijie, Chen; Belmabkhout, Youssef; Adil, Karim; Eddaoudi, Mohamed; Chemical Communications  (2018) –; doi:10.1039/C8CC03841D

data_7121806
_publ_section_title
;
 Topology meets MOF chemistry for pore-aperture fine tuning: ftw-MOF
 platform for energy-efficient separations via adsorption kinetics or
 molecular sieving
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC03841D
_journal_year                    2018
_chemical_formula_moiety
'2(C2 H8 N1 1+),(Y6 (O H)8 (C16 H6 O8)3 (H2 O) 2-), 5.5(H2 O), (C3 H7 N O)'
_chemical_formula_sum            'C55 H60 N3 O38.5 Y6'
_chemical_formula_weight         1912.52
_space_group_crystal_system      cubic
_space_group_IT_number           204
_space_group_name_Hall           '-I 2 2 3'
_space_group_name_H-M_alt        'I m -3'
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-13 deposited with the CCDC.
2018-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.1402(7)
_cell_length_b                   25.1402(7)
_cell_length_c                   25.1402(7)
_cell_measurement_reflns_used    5645
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      63.93
_cell_measurement_theta_min      3.52
_cell_volume                     15889.4(8)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection
'Bruker APEX2 v2009.3-0 (Bruker AXS Inc., 2009)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2009'
_computing_publication_material
'PublCIF. Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 PROSPECTOR APEX2 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_unetI/netI     0.1368
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28451
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        64.195
_diffrn_reflns_theta_max         64.195
_diffrn_reflns_theta_min         2.485
_diffrn_source                   'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    6.395
_exptl_absorpt_correction_T_max  0.1455
_exptl_absorpt_correction_T_min  0.0513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0971 before and 0.0810 after correction.
The Ratio of minimum to maximum transmission is 0.3526.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_description       cubic
_exptl_crystal_F_000             7624
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         5.807
_refine_diff_density_min         -1.282
_refine_diff_density_rms         0.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         28451
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.564
_refine_ls_R_factor_all          0.1496
_refine_ls_R_factor_gt           0.1252
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3101
_refine_ls_wR_factor_ref         0.3342
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2157
_reflns_number_total             2383
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc03841d2.cif
_cod_data_source_block           kme_999
_cod_original_cell_volume        15889(1)
_cod_original_formula_sum        'C55 H60 N3 O38.50 Y6'
_cod_database_code               7121806
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.883
_shelx_estimated_absorpt_t_max   0.883
_shelx_res_checksum              26420
_shelx_hkl_checksum              63041