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_7250872
_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), C3 H8 N O, 5[C3H7NO]'
_chemical_formula_sum            'C123 H109 Co3 N9 O18'
_chemical_formula_weight         2177.98
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-25
_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                 109.198(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   57.238(2)
_cell_length_b                   19.7412(9)
_cell_length_c                   23.0425(9)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      68.16
_cell_measurement_theta_min      3.27
_cell_volume                     24588.8(17)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1180
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       68
_diffrn_reflns_limit_h_min       -69
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            95010
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.590
_diffrn_reflns_theta_min         3.321
_diffrn_source_current           1.09
_diffrn_source_power             0.05450000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.656
_exptl_absorpt_correction_T_max  0.3201
_exptl_absorpt_correction_T_min  0.1947
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
; 
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1177 before and 0.0810 after correction. 
The Ratio of minimum to maximum transmission is 0.6082. 
The \l/2 correction factor is Not present. 
;
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_description       block
_exptl_crystal_F_000             9080
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1155
_refine_ls_number_reflns         22457
_refine_ls_number_restraints     1180
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1573
_refine_ls_R_factor_gt           0.1022
_refine_ls_shift/su_max          0.002
_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^+150.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1920
_refine_ls_wR_factor_ref         0.2108
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10619
_reflns_number_total             22457
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00801h2.cif
_cod_data_source_block           T-MOF-2
_cod_depositor_comments
'Adding full bibliography for 7250870--7250873.cif.'
_cod_original_cell_volume        24588.8(18)
_cod_database_code               7250872
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.528
_shelx_estimated_absorpt_t_min   0.474
_olex2_refinement_description
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2. 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 
3. 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 
4.a Secondary CH2 refined with riding coordinates: 
 C94(H94A,H94B) 
4.b Aromatic/amide H refined with riding coordinates: 
 C00U(H00U), C01D(H01D), C01H(H01H), C01I(H01I), C01K(H01K), C012(H012), 
 C014(H014), C017(H017), C38(H38), C39(H39), C41(H41), C42(H42), C44(H44), 
 C45(H45), C47(H47), C48(H48), C50(H50), C51(H51), C53(H53), C54(H54), C55(H55), 
  C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C64(H64), C65(H65), 
 C66(H66), C67(H67), C71(H71), C72(H72), C73(H73), C74(H74), C78(H78), C79(H79), 
  C80(H80), C81(H81), C85(H85), C86(H86), C88(H88), C89(H89), C90(H90), 
 C91(H91), C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), 
 C10(H10), C11(H11), C15(H15), C16(H16), C17(H17), C18(H18), C24(H24), C25(H25), 
  C27(H27), C28(H28), C30(H30), C31(H31), C33(H33), C34(H34) 
4.c Idealised Me refined as rotating group: 
 C92(H92A,H92B,H92C), C93(H93A,H93B,H93C) 
;
_smtbx_masks_special_details
; 
A solvent mask was calculated and 1757 electrons were 
found in a volume of 10177\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
0.129[C3H7NO] per Asymmetric Unit 
which account for 1600 electrons 
per unit cell. 
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              63027
_shelx_fab_checksum              58335
_olex2_submission_special_instructions 'No special instructions were received'