Insights into the thermodynamic-kinetic synergistic separation of propyne/propylene in anion pillared cage MOFs with entropy-enthalpy balanced adsorption sites.
Jiang, Yunjia; Wang, Lingyao; Yan, Tongan; Hu, Jianbo; Sun, Wanqi; Krishna, Rajamani; Wang, Dongmei; Gu, Zonglin; Liu, Dahuan; Cui, Xili; Xing, Huabin; Zhang, Yuanbin; Chemical science 14 (2023) 298–309; doi:10.1039/d2sc05742e

data_1568023
_publ_section_title
;
 Insights into the thermodynamic-kinetic synergistic separation of
 propyne/propylene in anion pillared cage MOFs with entropy-enthalpy
 balanced adsorption sites.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              298
_journal_page_last               309
_journal_paper_doi               10.1039/d2sc05742e
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety
'0.17(C120 H96 Cu6 N32), 2(F3 Si0.5), 4(C2.25 H4.5)'
_chemical_formula_sum            'C29 H34 Cu F6 N5.33 Si'
_chemical_formula_weight         662.91
_space_group_crystal_system      cubic
_space_group_IT_number           223
_space_group_name_Hall           '-P 4n 2 3'
_space_group_name_H-M_alt        'P m -3 n'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-06-27
_audit_creation_method
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_audit_update_record
;
2022-07-14 deposited with the CCDC.	2022-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   17.4998(5)
_cell_length_b                   17.4998(5)
_cell_length_c                   17.4998(5)
_cell_measurement_reflns_used    2753
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      2.60
_cell_volume                     5359.2(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      101.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18442
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_min         2.603
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6790
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0902 before and 0.0777 after correction.
The Ratio of minimum to maximum transmission is 0.9107.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2054
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.003
_refine_diff_density_min         -1.966
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1135
_refine_ls_number_restraints     480
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0926
_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^)+(0.1940P)^2^+35.7330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2925
_refine_ls_wR_factor_ref         0.3134
_reflns_Friedel_coverage         0.000
_reflns_number_gt                916
_reflns_number_total             1135
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc05742e3.cif
_cod_data_source_block           20220627jyj_sif6_c3h6_0m_sq
_cod_depositor_comments
'Adding full bibliography for 1568021--1568024.cif.'
_cod_original_cell_volume        5359.2(5)
_cod_database_code               1568023
_shelx_estimated_absorpt_t_max   0.908
_shelx_estimated_absorpt_t_min   0.817
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5-C4
 1.5 with sigma of 0.02
 C7-C8
 1.5 with sigma of 0.02
 C7-C6
 1.32 with sigma of 0.02
 C5-C6
 1.32 with sigma of 0.02
 C4-C8
 2 with sigma of 0.04
 C4-C6
 2.6 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 8A with sigma of 0.02 and sigma
for terminal atoms of 0.04
Uanis(F4) = Uanis(F3)
4. Others
 Fixed Sof: F4(0.25) F3(0.25) C6(0.375) H6BC(0.1875) H6BD(0.1875) H6AA(0.1875)
 H6AB(0.1875) C7(0.1875) H7(0.1875) C8(0.1875) H8A(0.1875) H8B(0.1875)
 H8C(0.1875) C4(0.1875) H4A(0.1875) H4B(0.1875) H4C(0.1875) C5(0.1875)
 H5(0.1875)
5.a Riding coordinates:
 C6(H6BC,H6BD), C6(H6AA,H6AB), C7(H7), C8(H8A,H8B,H8C), C4(H4A,H4B,H4C), C5(H5)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2)
;
_shelx_fab_checksum              60587
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'