Synergistic ligand–guest engineering for topological and functional control in cobalt(ii)-based metal–organic frameworks
Shi, Huatian; Liao, Yuluan; Li, Lianxiang; Sun, Po; wei, Xianwen; Yu, Weibin; CrystEngComm 27 (2025) 6894–6904; doi:10.1039/D5CE00801H

data_7250873
_publ_section_title
;
 Synergistic ligand--guest engineering for topological and functional
 control in cobalt(ii)-based metal--organic frameworks
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              6894
_journal_page_last               6904
_journal_paper_doi               10.1039/D5CE00801H
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         '1.5(C70 H44 Co2 N2 O8), C12 H6, 9[C3H7NO]'
_chemical_formula_sum            'C144 H135 Co3 N12 O21'
_chemical_formula_weight         2546.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-07-31
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2025-07-24 deposited with the CCDC.	2025-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.37(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   57.02(3)
_cell_length_b                   20.590(8)
_cell_length_c                   22.286(13)
_cell_measurement_reflns_used    9687
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      65.18
_cell_measurement_theta_min      2.92
_cell_volume                     24831(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193.00
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1786
_diffrn_reflns_av_unetI/netI     0.1183
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       67
_diffrn_reflns_limit_h_min       -67
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            110362
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        65.088
_diffrn_reflns_theta_max         65.088
_diffrn_reflns_theta_min         3.267
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.727
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.5422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1341 before and 0.0866 after correction.
The Ratio of minimum to maximum transmission is 0.7204.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       block
_exptl_crystal_F_000             10656
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1084
_refine_ls_number_reflns         20579
_refine_ls_number_restraints     1342
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1946
_refine_ls_R_factor_gt           0.1384
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+530.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2713
_refine_ls_wR_factor_ref         0.2967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11763
_reflns_number_total             20579
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00801h2.cif
_cod_data_source_block           Coronene@T-MOF-2
_cod_depositor_comments
'Adding full bibliography for 7250870--7250873.cif.'
_cod_original_cell_volume        24833(23)
_cod_database_code               7250873
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.523
_shelx_estimated_absorpt_t_min   0.468
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C7-C13 = C29-C13_$1 = C29-C53 = C105-C111_$1 = C105_$1-C111 = C29-C53 =
 C29_$1-C13 = C7-C13
 1.39 with sigma of 0.01
 C7_$1-C105
 2.39 with sigma of 0.01
 C111_$1-C53
 2.39 with sigma of 0.01
 C53-C13_$1
 2.39 with sigma of 0.01
 C29-C7_$1
 2.39 with sigma of 0.01
 C105-C29
 2.39 with sigma of 0.01
 C53_$1-C13
 2.39 with sigma of 0.01
 C29_$1-C7
 2.39 with sigma of 0.01
 C13-C111
 2.39 with sigma of 0.01
 C7-C105_$1
 2.39 with sigma of 0.01
 C111-C53_$1
 2.39 with sigma of 0.01
 C95-C43
 1.24 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(C53) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C111)
\\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C57) \\sim Ueq,
Uanis(C105) \\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C107)
\\sim Ueq, Uanis(C29) \\sim Ueq, : with sigma of 0.005 and sigma for terminal
atoms of 0.01
5.a Aromatic/amide H refined with riding coordinates:
 C50(H50), C60(H60), C84(H84), C96(H96), C14(H14), C52(H52), C48(H48),
 C18(H18), C1(H1), C46(H46), C74(H74), C94(H94), C58(H58), C15(H15), C70(H70),
 C82(H82), C26(H26), C59(H59), C64(H64), C36(H36), C12(H12), C78(H78), C22(H22),
  C31(H31), C37(H37), C100(H100), C61(H61), C33(H33), C71(H71), C88(H88),
 C108(H108), C110(H110), C112(H112), C114(H114), C116(H116), C117(H117),
 C63(H63), C17(H17), C106(H106), C75(H75), C79(H79), C35(H35), C9(H9), C19(H19),
  C39(H39), C5(H5), C81(H81), C83(H83), C21(H21), C85(H85), C43(H43), C11(H11),
 C89(H89), C45(H45), C23(H23), C93(H93), C47(H47), C95(H95), C3(H3), C97(H97),
 C49(H49), C99(H99), C101(H101), C51(H51), C103(H103), C13(H13), C107(H107),
 C27(H27), C113(H113), C57(H57), C115(H115), C29(H29)
5.b Fitted hexagon refined as free rotating group:
 N1(C50,C60,C104,C84,C96), C4(C14,C52,C56,C48,C18), C6(C1,C46,C28,C74,C94),
 N3(C58,C15,C102,C70,C82), C34(C59,C64,C8,C36,C12), C44(C78,C22,C62,C31,C37),
 C80(C100,C61,C92,C33,C71), C65(C17,C106,C30,C75,C79), N2(C49,C99,C25,C101,C51)
5.c Naphthalene refined as free rotating group:
 C105(C53,C107,C27,C109,C55,C111,C7,C113,C57)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 2938 electrons were 
found in a volume of 10167\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
9[C3H7NO] per Asymmetric Unit 
which account for 2880 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              16551
_shelx_fab_checksum              85734
_olex2_submission_special_instructions 'No special instructions were received'