Metal-organic frameworks with two different-sized aromatic ring-confined nanotraps for benchmark natural gas upgrade.
Li, Shu-Yi; Xue, Ying-Ying; Wang, Jia-Wen; Li, Hai-Peng; Lei, Jiao; Lv, Hong-Juan; Bu, Xianhui; Zhang, Peng; Wang, Ying; Yuan, Wen-Yu; Zhai, Quan-Guo; Chemical science 15 (2024) 17547–17555; doi:10.1039/d4sc04387a

data_1572796
_publ_section_title
;
 Metal-organic frameworks with two different-sized aromatic ring-confined
 nanotraps for benchmark natural gas upgrade.
;
_journal_issue                   42
_journal_name_full               'Chemical science'
_journal_page_first              17547
_journal_page_last               17555
_journal_paper_doi               10.1039/d4sc04387a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C102 H60 Co6 N18 O25'
_chemical_formula_sum            'C102 H60 Co6 N18 O25'
_chemical_formula_weight         2291.26
_space_group_crystal_system      hexagonal
_space_group_IT_number           188
_space_group_name_Hall           'P -6c 2'
_space_group_name_H-M_alt        'P -6 c 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-12-27
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_audit_update_record
;
2023-06-09 deposited with the CCDC.	2024-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   19.8699(4)
_cell_length_b                   19.8699(4)
_cell_length_c                   23.3404(7)
_cell_measurement_reflns_used    9025
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.15
_cell_measurement_theta_min      3.49
_cell_volume                     7980.5(3)
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            52454
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.604
_diffrn_reflns_theta_min         2.050
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.7005
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.954
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details
;
 Flack x determined using 1789 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.000(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         8014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0673
_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^)+(0.1319P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1837
_refine_ls_wR_factor_ref         0.2125
_reflns_Friedel_coverage         0.915
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                5010
_reflns_number_total             8014
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04387a2.cif
_cod_data_source_block           SNNU-186
_cod_depositor_comments
'Adding full bibliography for 1572795--1572796.cif.'
_cod_original_cell_volume        7980.5(4)
_cod_database_code               1572796
_shelxl_version_number           2013-3
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.62(4)
 0.38(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C7(H7), C10(H10), C11(H11), C15(H15), C4(H4), C14(H14), C2(H2),
 C3(H3), C1(H1)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 98 electrons were 
found in a volume of 4020\%A^3^ in 3 voids per unit cell. 
This is consistent with the presence of 
0.009[C2H8N], 0.018[C3H7NO] per Unit Cell 
which account for 96 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'