A pacs-type metal–organic framework with high adsorption capacity for inverse C2H6/C2H4 separation
Zhang, Kuo; Pang, Jing-Jing; Lian, Xin; Song, Zi-Han; Yuan, Yue-Chao; Huang, Hongliang; Yao, Zhao-Quan; Xu, Jian; New Journal of Chemistry 48 (2024) 10577–10583; doi:10.1039/D4NJ00605D

data_7063225
_publ_section_title
;
 A pacs-type metal--organic framework with high adsorption capacity for
 inverse C2H6/C2H4 separation
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10577
_journal_page_last               10583
_journal_paper_doi               10.1039/D4NJ00605D
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C66 H39 N6 O13 Zn3'
_chemical_formula_sum            'C66 H39 N6 O13 Zn3'
_chemical_formula_weight         1320.14
_chemical_name_common            Zn-adc-tpt
_chemical_name_systematic        Zn-adc-tpt
_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_Hall           '-P 3 2c'
_space_group_name_H-M_alt        'P -3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2j5l4g
_audit_creation_date             2024-01-20
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_audit_update_record
;
2024-01-29 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   16.7370(2)
_cell_length_b                   16.7370(2)
_cell_length_c                   15.8689(3)
_cell_measurement_reflns_used    3772
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.6100
_cell_measurement_theta_min      4.1050
_cell_volume                     3849.75(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -30.00  -5.00   0.50    6.43    --    0.00 -22.00  59.00   50
  2  \w     80.00 187.00   0.50   25.73    --  101.30  19.00 -45.00  214
  3  \w     12.00 103.00   0.50   25.73    --  101.30 -43.00  41.00  182
  4  \w    -31.00  13.00   0.50    6.43    --    0.00  82.00-180.00   88
  5  \w    -33.00  37.00   0.50    6.43    --    0.00  82.00  30.00  140
  6  \w    115.00 141.00   0.50   25.73    --  101.30  82.00  90.00   52
  7  \w    163.00 191.00   0.50   25.73    --  101.30  82.00  90.00   56
  8  \w    136.00 177.00   0.50   25.73    --  101.30  82.00 150.00   82
  9  \w     82.00 123.00   0.50   25.73    --  101.30  82.00 150.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0269374000
_diffrn_orient_matrix_UB_12      -0.0091718000
_diffrn_orient_matrix_UB_13      -0.0938358000
_diffrn_orient_matrix_UB_21      0.0509858000
_diffrn_orient_matrix_UB_22      -0.0537463000
_diffrn_orient_matrix_UB_23      -0.0161908000
_diffrn_orient_matrix_UB_31      -0.0892877000
_diffrn_orient_matrix_UB_32      -0.0911648000
_diffrn_orient_matrix_UB_33      0.0191951000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12862
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.855
_diffrn_reflns_theta_min         4.131
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    1.549
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_description       prism
_exptl_crystal_F_000             1342
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0815P)^2^+2.6535P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1410
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2271
_reflns_number_total             2633
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj00605d2.cif
_cod_data_source_block           TPT-EN
_cod_depositor_comments
'Adding full bibliography for 7063225--7063226.cif.'
_cod_original_cell_volume        3849.75(12)
_cod_database_code               7063225
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N Zn'
_chemical_oxdiff_usercomment     'C H O N Zn'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N6(H6), C10(H10), C12(H12), C2(H2), C11(H11), C9(H9), C3(H3)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              18342
_shelx_hkl_checksum              59476
_shelx_fab_checksum              24627
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.361
_oxdiff_exptl_absorpt_empirical_full_min 0.569