A stable amino-functionalized fluorinated metal-organic framework for efficient separation of propyne/propylene
Huang, Yun-Tao; Song, Zi-Meng; Zhao, Xin-Ye; Li, Bei-Bei; Di, Zhengyi; Li, Cheng-Peng; Chemical Communications  (2025) –; doi:10.1039/D5CC05733G

data_7135266
_publ_section_title
;
 A stable amino-functionalized fluorinated metal-organic framework for
 efficient separation of propyne/propylene
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D5CC05733G
_journal_year                    2025
_chemical_formula_moiety         'C4 H1.5 Cu0.125 F0.75 N Si0.125'
_chemical_formula_sum            'C4 H1.5 Cu0.12 F0.75 N Si0.12'
_chemical_formula_weight         89.27
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-10-07
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-10-07 deposited with the CCDC.	2025-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   15.391
_cell_length_b                   15.391
_cell_length_c                   8.068
_cell_measurement_reflns_used    7083
_cell_measurement_temperature    222.00
_cell_measurement_theta_max      59.91
_cell_measurement_theta_min      4.30
_cell_volume                     1911.171
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      222.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1177
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            19574
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.358
_diffrn_reflns_theta_min         2.647
_exptl_absorpt_coefficient_mu    0.663
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_description       block
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.504
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         594
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0665
_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^)+(0.1137P)^2^+6.6761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1868
_refine_ls_wR_factor_ref         0.1888
_reflns_Friedel_coverage         0.000
_reflns_number_gt                563
_reflns_number_total             594
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc05733g2.cif
_cod_data_source_block           b
_cod_original_cell_volume        1911.1
_cod_original_formula_sum        'C4 H1.50 Cu0.12 F0.75 N Si0.12'
_cod_database_code               7135266
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.937
_shelx_estimated_absorpt_t_min   0.937
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: C2(0.5) C1(0.5) N2(0.25) H2A(0.25) H2B(0.25) H2C(0.25)
4.a Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              74903
_shelx_hkl_checksum              20208
_shelx_fab_checksum              9625
_olex2_submission_special_instructions 'No special instructions were received'