Facile and scalable synthesis of high-quality three-dimensional imine-linked covalent organic frameworks <i>via</i> crystalline intermediate transformation.
Liu, Jiaqiang; Su, Xin; Xu, Yan; Tang, Weiwei; Yang, Taimin; Gong, Junbo; Chemical science 16 (2025) 15037–15044; doi:10.1039/d5sc04741b

data_1575088
_publ_section_title
;
 Facile and scalable synthesis of high-quality three-dimensional
 imine-linked covalent organic frameworks <i>via</i> crystalline
 intermediate transformation.
;
_journal_issue                   33
_journal_name_full               'Chemical science'
_journal_page_first              15037
_journal_page_last               15044
_journal_paper_doi               10.1039/d5sc04741b
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C H N O'
_chemical_formula_weight         43.03
_chemical_name_common            CIM-2
_space_group_crystal_system      tetragonal
_space_group_IT_number           77
_space_group_name_Hall           'P 4c'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-10-09 deposited with the CCDC.	2025-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   20.600
_cell_length_b                   20.600
_cell_length_c                   7.360
_cell_measurement_temperature    293(2)
_cell_volume                     3123.290
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.950
_diffrn_radiation_wavelength     0.0197
_diffrn_reflns_av_R_equivalents  0.2774
_diffrn_reflns_av_unetI/netI     0.2780
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9722
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        0.664
_diffrn_reflns_theta_max         0.664
_diffrn_reflns_theta_min         0.055
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_density_diffrn    0.023
_exptl_crystal_F_000             7
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
;
 All f" are zero, so absolute structure could not be determined
;
_refine_ls_extinction_coef       1230(31)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5053
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.2291
_refine_ls_R_factor_gt           0.1943
_refine_ls_shift/su_max          0.946
_refine_ls_shift/su_mean         0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.3191P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4532
_refine_ls_wR_factor_ref         0.4966
_reflns_Friedel_coverage         0.831
_reflns_Friedel_fraction_full    0.942
_reflns_Friedel_fraction_max     0.941
_reflns_number_gt                2397
_reflns_number_total             5053
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc04741b2.cif
_cod_data_source_block           shelx_a
_cod_depositor_comments
'Adding full bibliography for 1575088--1575089.cif.'
_cod_original_cell_volume        3123.3
_cod_database_code               1575088
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              8174