A hydrogen-bonded organic framework with ultramicroporous channels based on proline and dl-2-phenoxypropionic acid
Steenhaut, Timothy; Li, Xiao; Zhou, Fuli; Robeyns, Koen; Leyssens, Tom; Filinchuk, Yaroslav; Shemchuk, Oleksii; CrystEngComm 27 (2025) 3887–3890; doi:10.1039/D5CE00357A

data_7250458
_publ_section_title
;
 A hydrogen-bonded organic framework with ultramicroporous channels based
 on proline and dl-2-phenoxypropionic acid
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              3887
_journal_page_last               3890
_journal_paper_doi               10.1039/D5CE00357A
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C9 H10 O3, C5 H9 N O2 [+ solvent]'
_chemical_formula_sum            'C14 H19 N O5'
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;
2024-10-25 deposited with the CCDC.	2025-05-28 downloaded from the CCDC.
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'
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;
'154 images, \D\F 0.5\% '
;
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       plate
_exptl_crystal_F_000             8100
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'Re-crystallisation from solvent: methanol'
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_refine_diff_density_max         0.371
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_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0419P)^2^+31.1434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1180
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6355
_reflns_number_total             9116
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00357a2.cif
_cod_data_source_block           Alex_HOF_150k
_cod_depositor_comments
'Adding full bibliography for 7250457--7250458.cif.'
_cod_original_cell_volume        19215.6(11)
_cod_database_code               7250458
_shelx_shelxl_version_number     2019/3
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