A non-interpenetrated mesoporous hydrogen-bonded organic framework constructed with 1,3,5-tri(4-carboxyphenyl)benzene.
Cui, Peng; Zhang, Hanyu; Chemical communications (Cambridge, England) 61 (2025) 2742–2745; doi:10.1039/d4cc06324d

data_7134136
_publ_section_title
;
 A non-interpenetrated mesoporous hydrogen-bonded organic framework
 constructed with 1,3,5-tri(4-carboxyphenyl)benzene.
;
_journal_issue                   13
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2742
_journal_page_last               2745
_journal_paper_doi               10.1039/d4cc06324d
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C27 H18 O6'
_chemical_formula_sum            'C27 H18 O6'
_chemical_formula_weight         438.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-05-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_audit_update_record
;
2024-11-28 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                61.631(9)
_cell_angle_beta                 86.803(10)
_cell_angle_gamma                89.946(10)
_cell_formula_units_Z            2
_cell_length_a                   3.7658(4)
_cell_length_b                   29.691(3)
_cell_length_c                   30.402(3)
_cell_measurement_reflns_used    1248
_cell_measurement_temperature    200
_cell_measurement_theta_max      21.8712549205
_cell_measurement_theta_min      1.48190008204
_cell_volume                     2985.1(6)
_computing_cell_refinement
'DIALS 2theta refinement, DIALS 1.6.4-g47a579eb-release'
_computing_data_collection       'Diamond I19 GDA, (Diamond, RAL, Didcot, UK)'
_computing_data_reduction
'aimless (Evans, P. R. and Murshudov, G. N., 2013) ccp4 (Winn, M. D. et al., 2011) DIALS 1.6.4-g47a579eb-release pointless (Evans, P., 2006) XIA2 0.5.340-g5578c4a7-dials-1.6 (Winter, G., 2010)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2014)'
_diffrn_ambient_temperature      200
_diffrn_detector                 'Photon counting pixel array'
_diffrn_detector_area_resol_mean PILATUS_2M_S_N_24_0107_Diamond
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device       'Fixed \c 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_av_unetI/netI     0.1858
_diffrn_reflns_Laue_measured_fraction_full 0.938
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            7649
_diffrn_reflns_point_group_measured_fraction_full 0.938
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        18.248
_diffrn_reflns_theta_max         18.248
_diffrn_reflns_theta_min         0.765
_diffrn_source                   Synchrotron
_diffrn_source_type              'Undulator, I19, DLS, RAL'
_exptl_absorpt_coefficient_mu    0.032
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.999437262845
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'CCP4 7.0.040: AIMLESS, version 0.5.32 : 29/03/17 Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.488
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.047
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.019
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.810
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4436
_refine_ls_number_restraints     267
_refine_ls_restrained_S_all      0.796
_refine_ls_R_factor_all          0.1824
_refine_ls_R_factor_gt           0.1051
_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^)+(0.1451P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2683
_refine_ls_wR_factor_ref         0.3007
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1313
_reflns_number_total             4436
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc06324d2.cif
_cod_data_source_block           pc_ht_2_i232_dioxane_mesitylene_200k
_cod_depositor_comments
'Adding full bibliography for 7134136--7134137.cif.'
_cod_database_code               7134136
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.999
_shelx_estimated_absorpt_t_min   0.998
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained planarity
 H2, O2, C13, O1, H1
 with sigma of 0.001
 H5, O5, C27, O6, H6
 with sigma of 0.001
 H4, O4, C20, O3, H3
 with sigma of 0.001
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: H4(0.5) H3(0.5) H6(0.5) H2(0.5) H5(0.5) H1(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C6(H6A), C4(H4A), C2(H2A), C9(H9), C22(H22), C25(H25), C23(H23),
 C12(H12), C26(H26), C8(H8), C19(H19), C15(H15), C18(H18), C11(H11)
5.b Idealised tetrahedral OH refined as rotating group:
 O4(H4), O3(H3), O6(H6), O2(H2), O5(H5), O1(H1)
;
_shelx_res_checksum              8976
_shelx_fab_checksum              31900
_olex2_submission_special_instructions 'No special instructions were received'