Fine-regulation of gradient gate-opening in nanoporous crystals for sieving separation of ternary C3 hydrocarbons.
Liu, Shuang; Huang, Yuhang; Wan, Jingmeng; Zheng, Jia-Jia; Krishna, Rajamani; Li, Yi; Ge, Kai; Tang, Jie; Duan, Jingui; Chemical science 15 (2024) 6583–6588; doi:10.1039/d3sc05489f

data_1571326
_publ_section_title
;
 Fine-regulation of gradient gate-opening in nanoporous crystals for
 sieving separation of ternary C3 hydrocarbons.
;
_journal_issue                   17
_journal_name_full               'Chemical science'
_journal_page_first              6583
_journal_page_last               6588
_journal_paper_doi               10.1039/d3sc05489f
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C24 H20 F6 Fe N8 Ti'
_chemical_formula_weight         638.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2gpjqf
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2023-07-27 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.756(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.599(6)
_cell_length_b                   25.838(11)
_cell_length_c                   13.639(6)
_cell_measurement_reflns_used    3710
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.011
_cell_measurement_theta_min      2.983
_cell_volume                     3965(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker Smart CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_av_unetI/netI     0.1297
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11793
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.367
_diffrn_reflns_theta_min         2.979
_exptl_absorpt_coefficient_mu    0.616
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_description       rod
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.602
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         4959
_refine_ls_number_restraints     293
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.0835
_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^)+(0.1182P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2181
_refine_ls_wR_factor_ref         0.2385
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2630
_reflns_number_total             4959
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc05489f2.cif
_cod_data_source_block           as
_cod_depositor_comments
'Adding full bibliography for 1571326--1571329.cif.'
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1571326
_shelx_estimated_absorpt_t_min   0.887
_shelx_estimated_absorpt_t_max   0.913
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2013-2
_shelx_res_checksum              64447