Hydrogen-bonded frameworks containing aliphatic 3D linkers show high-capacity water vapour sorption.
Muang-Non, Phonlakrit; Zhou, Carmen; Macreadie, Lauren K.; White, Nicholas G.; Chemical communications (Cambridge, England) 60 (2024) 746–749; doi:10.1039/d3cc05286a

data_7132521
_publ_section_title
;
 Hydrogen-bonded frameworks containing aliphatic 3D linkers show
 high-capacity water vapour sorption.
;
_journal_issue                   6
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              746
_journal_page_last               749
_journal_paper_doi               10.1039/d3cc05286a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C29 H32 N8, 2(C7 H6 O4), 0.5(H2 O)'
_chemical_formula_sum            'C43 H45 N8 O8.5'
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_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
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_atom_sites_solution_hydrogens   mixed
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Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
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_audit_update_record
;
2023-12-06 deposited with the CCDC.	2023-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      101.0(2)
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_diffrn_measurement_device_type  'MX2 Beamline Australian Synchrotron'
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_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1531P)^2^+22.5597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.2767
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16298
_reflns_number_total             19615
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc05286a2.cif
_cod_data_source_block           1BCP2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'None' was changed
to 'none' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7132521--7132525.cif.
;
_cod_database_code               7132521
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: C104(0.5) H10C(0.5) H10D(0.5) C102(0.5) H10E(0.5) H10F(0.5)
 C103(0.5) H10G(0.5) H10H(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5) C1B(0.5) H1BA(0.5)
 H1BB(0.5) C1C(0.5) H1CA(0.5) H1CB(0.5)
3.a Free rotating group:
 O100(H10I,H10J)
3.b Secondary CH2 refined with riding coordinates:
 C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B), C94(H94A,H94B), C92(H92A,
 H92B), C93(H93A,H93B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B),
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 H1BB), C1C(H1CA,H1CB)
3.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C26(H26), C57(H57), C015(H015), C43(H43), C21(H21), C28(H28),
 C4(H4), C12(H12), C6(H6), C33(H33), C18(H18), C44(H44), C29(H29), C55(H55),
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 C50(H50), C48(H48), C11(H11), C15(H15), C54(H54), C32(H32), C35(H35), C40(H40),
  C36(H36)
3.d X=CH2 refined with riding coordinates:
 N14(H14A,H14B), N8(H8A,H8B), N2(H2A,H2B), N7(H7A,H7B), N16(H16A,H16B), N6(H6A,
 H6B), N1(H1A,H1B), N17(H17A,H17B), N13(H13A,H13B), N5(H5A,H5B), N15(H15A,H15B),
  N12(H12A,H12B), N3(H3A,H3B), N4(H4A,H4B), N11(H11A,H11B), N10(H10A,H10B)
;
_smtbx_masks_void_probe_radius   1.2
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_olex2_submission_special_instructions 'No special instructions were received'