Molecular Sieving of C2H4 from C2H2 by a Supramolecular Porous Material
Huang, Yuhang; Xu, Yun; Zheng, Baishu; Wang, Zhaoxu; Dong, Qiubing; Duan, Jingui; Energy & Fuels  (2020) –; doi:10.1021/acs.energyfuels.0c01958

data_1558915
_publ_section_title
;
 Molecular Sieving of C2H4 from C2H2 by a Supramolecular Porous Material
;
_journal_name_full               'Energy &amp; Fuels'
_journal_paper_doi               10.1021/acs.energyfuels.0c01958
_journal_year                    2020
_chemical_formula_sum            'C13 H15 Cu F6 N5 O5 Zr'
_chemical_formula_weight         590.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 93.868(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.380(5)
_cell_length_b                   17.031(10)
_cell_length_c                   14.817(9)
_cell_measurement_reflns_used    2942
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.70
_cell_volume                     2110(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_unetI/netI     0.0937
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10709
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         2.392
_exptl_absorpt_coefficient_mu    1.588
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.0787
_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^)+(0.1521P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1991
_refine_ls_wR_factor_ref         0.2274
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2809
_reflns_number_total             3748
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ef0c01958_si_002.cif
_cod_data_source_block           bs
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1558915
_shelx_estimated_absorpt_t_min   0.832
_shelx_estimated_absorpt_t_max   0.857
_shelxl_version_number           2013-2
_shelx_res_checksum              5633
_shelx_hkl_checksum              12196