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_7250457
_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'
_chemical_formula_weight         281.30
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
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_atom_sites_solution_primary     'dual space'
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_audit_update_record
;
2024-09-26 deposited with the CCDC.	2025-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                120
_cell_formula_units_Z            54
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_cell_length_c                   5.69893(15)
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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)
;
_computing_data_collection       MAR
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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)
;
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material
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'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
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_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method
;
'155 images, \D\F 0.75\% '
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_limit_h_max       75
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_diffrn_reflns_limit_k_min       -75
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            26916
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.235
_diffrn_reflns_theta_max         25.235
_diffrn_reflns_theta_min         2.822
_diffrn_source                   'Incoatec microfocus source'
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81974
_exptl_absorpt_correction_type   multi-scan
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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    1.290
_exptl_crystal_description       needle
_exptl_crystal_F_000             8100
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         7814
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.0795
_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^)+(0.0355P)^2^+75.0472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1672
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5089
_reflns_number_total             7814
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00357a2.cif
_cod_data_source_block           alex_A153_AA22
_cod_depositor_comments
'Adding full bibliography for 7250457--7250458.cif.'
_cod_original_cell_volume        19546.7(14)
_cod_database_code               7250457
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              92494
_shelx_fab_checksum              27078