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_4517556
_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
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_chemical_formula_sum            'C37.5 H42.5 N23.5 O13.5 Zn5'
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_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                97.60(3)
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_cell_angle_gamma                106.86(3)
_cell_formula_units_Z            2
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_cell_length_b                   15.241(3)
_cell_length_c                   16.333(3)
_cell_measurement_reflns_used    21793
_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      1.272
_cell_volume                     3363.8(14)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0308
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
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_diffrn_reflns_point_group_measured_fraction_full 0.990
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_diffrn_reflns_theta_full        25.056
_diffrn_reflns_theta_max         25.056
_diffrn_reflns_theta_min         1.272
_exptl_absorpt_coefficient_mu    1.823
_exptl_absorpt_correction_T_max  0.5518
_exptl_absorpt_correction_T_min  0.5357
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       block
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.117
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0671P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1301
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8251
_reflns_number_total             11818
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c04538_si_002.cif
_cod_data_source_block           JLU-MOF66
_cod_original_cell_volume        3364.1(13)
_cod_original_formula_sum        'C37.50 H42.50 N23.50 O13.50 Zn5'
_cod_database_code               4517556
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              94894
_shelx_hkl_checksum              38616
_platon_squeeze_void_probe_radius 1.20