Highly Selective Separation of C3H8 and C2H2 over CH4 within Two Water-Stable Zn5 Cluster-Based Metal-Organic Frameworks.
Kan, Liang; Li, Guanghua; Liu, Yunling; ACS applied materials & interfaces  (2020) –; doi:10.1021/acsami.0c04538

data_4517555
_publ_section_title
;
 Highly Selective Separation of C3H8 and C2H2 over CH4 within Two
 Water-Stable Zn5 Cluster-Based Metal-Organic Frameworks.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.0c04538
_journal_year                    2020
_chemical_formula_moiety         'C42 H44 N20 O12 Zn5'
_chemical_formula_sum            'C42 H44 N20 O12 Zn5'
_chemical_formula_weight         1347.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                101.19(3)
_cell_angle_beta                 97.41(3)
_cell_angle_gamma                92.52(3)
_cell_formula_units_Z            2
_cell_length_a                   12.219(2)
_cell_length_b                   15.700(3)
_cell_length_c                   15.737(3)
_cell_measurement_reflns_used    29631
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.037
_cell_measurement_theta_min      2.290
_cell_volume                     2929.4(10)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 20.00cm
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29631
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.037
_diffrn_reflns_theta_max         25.037
_diffrn_reflns_theta_min         2.290
_exptl_absorpt_coefficient_mu    2.089
_exptl_absorpt_correction_T_max  0.6014
_exptl_absorpt_correction_T_min  0.5471
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       block
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         10299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0456P)^2^+1.2472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.0999
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7697
_reflns_number_total             10299
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c04538_si_003.cif
_cod_data_source_block           JLU-MOF67
_cod_original_cell_volume        2929.3(11)
_cod_database_code               4517555
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              24664
_shelx_hkl_checksum              596
_platon_squeeze_void_probe_radius 1.20