Accelerated C<sub>2</sub>H<sub>2</sub>/CO<sub>2</sub> Separation by a Se-Functionalized Porous Coordination Polymer with Low Binding Energy.
Dong, Qiubing; Guo, Yanan; Cao, Haifei; Wang, Suna; Matsuda, Ryotaro; Duan, Jingui; ACS applied materials & interfaces 12 (2020) 3764–3772; doi:10.1021/acsami.9b20623

data_4517301
_publ_section_title
;
 Accelerated C<sub>2</sub>H<sub>2</sub>/CO<sub>2</sub> Separation by a
 Se-Functionalized Porous Coordination Polymer with Low Binding Energy.
;
_journal_issue                   3
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              3764
_journal_page_last               3772
_journal_paper_doi               10.1021/acsami.9b20623
_journal_volume                  12
_journal_year                    2020
_chemical_formula_sum            'C24 H12 Cu2 O10 Se'
_chemical_formula_weight         666.38
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   18.756(2)
_cell_length_b                   18.756(2)
_cell_length_c                   37.339(10)
_cell_measurement_reflns_used    4195
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.451
_cell_measurement_theta_min      2.169
_cell_volume                     11376(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker smart ccd'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
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_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            27201
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_min         1.367
_exptl_absorpt_coefficient_mu    1.589
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.875
_exptl_crystal_description       block
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.653
_refine_diff_density_min         -1.605
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2476
_refine_ls_number_restraints     278
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0792
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1949P)^2^+18.4449P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2637
_refine_ls_wR_factor_ref         0.2890
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1881
_reflns_number_total             2476
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b20623_si_001.cif
_cod_data_source_block           as
_cod_depositor_comments          'Adding full bibliography for 4517301.cif.'
_cod_original_cell_volume        11376(4)
_cod_database_code               4517301
_shelx_estimated_absorpt_t_min   0.797
_shelx_estimated_absorpt_t_max   0.832
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2013-2
_shelx_res_checksum              20545
_shelx_hkl_checksum              64487