A novel interpenetrated anion-pillared porous material with high water tolerance afforded efficient C2H2/C2H4 separation
Yang, Lifeng; Jin, Anye; Ge, Lisha; Cui, Xili; Xing, Huabin; Chemical Communications  (2019) –; doi:10.1039/C9CC00976K

data_7123240
_publ_section_title
;
 A novel interpenetrated anion-pillared porous material with high water
 tolerance afforded efficient C2H2/C2H4 separation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC00976K
_journal_year                    2019
_chemical_formula_sum            'C24 H16 F5 N4 Nb Ni O'
_chemical_formula_weight         623.03
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-01-29 deposited with the CCDC.    2019-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.8526(6)
_cell_length_b                   13.8526(6)
_cell_length_c                   7.8862(4)
_cell_measurement_reflns_used    6299
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      54.05
_cell_measurement_theta_min      5.62
_cell_volume                     1513.32(12)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9148
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.000
_diffrn_reflns_theta_max         53.000
_diffrn_reflns_theta_min         5.616
_exptl_absorpt_coefficient_mu    5.783
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.216
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         417
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0644
_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^)+(0.1350P)^2^+1.1712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.1671
_reflns_Friedel_coverage         0.000
_reflns_number_gt                417
_reflns_number_total             417
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc00976k2.cif
_cod_data_source_block           12_a_sq
_cod_original_cell_volume        1513.32(15)
_cod_database_code               7123240
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.624
_shelx_estimated_absorpt_t_max   0.723
_shelx_res_checksum              6923