A nonporous crystalline organic cage for selective water uptake and storage
Alimi, Lukman O.; Khalfay, Nida; Khlifi, Soumaya; Lin, Weibin; Moosa, Basem; Khashab, Niveen M.; Chemical Science  (2025) –; doi:10.1039/D5SC06328K

data_1576245
_publ_section_title
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 A nonporous crystalline organic cage for selective water uptake and
 storage
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_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC06328K
_journal_year                    2025
_chemical_formula_moiety         'C56 H56 Cl6 N8 O3'
_chemical_formula_sum            'C56 H56 Cl6 N8 O3'
_chemical_formula_weight         1101.78
_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_block_doi                 10.5517/ccdc.csd.cc2bpp80
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-11 deposited with the CCDC.	2025-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                107.002(2)
_cell_angle_beta                 94.441(3)
_cell_angle_gamma                102.646(3)
_cell_formula_units_Z            2
_cell_length_a                   10.9208(9)
_cell_length_b                   13.5651(10)
_cell_length_c                   19.7896(15)
_cell_measurement_reflns_used    9564
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.19
_cell_volume                     2703.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            106286
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        28.000
_diffrn_reflns_theta_max         28.275
_diffrn_reflns_theta_min         1.933
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.343
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.192
_exptl_transmission_factor_max   0.918
_exptl_transmission_factor_min   0.899
_refine_diff_density_max         0.933
_refine_diff_density_min         -1.366
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         13364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0426P)^2^+1.9558P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1050
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11664
_reflns_number_total             13364
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc06328k2.cif
_cod_data_source_block           Oba-cage_CHCl3
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' 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 
;
_cod_database_code               1576245
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              8002