Neutral and ionic Co(II) metal-organic frameworks with 2-methylimidazole and trimesate: design and evaluation for molecule encapsulation and slow release.
Velazquez Garcia, Jose de Jesus; de Los Santos Valladares, Luis; Barnes, Crispin H. W.; König, Sandra; Fröba, Michael; Baran, Volodymyr; Knjo, Bassima; Khademhir, Faegheh; Ekineken, Aliyenur; Hain, Fabienne; Carstensen, Evke; Spillner, Tom; Asprilla Herrera, Lina; Łukaszczyk, Weronika; Techert, Simone; Dalton transactions (Cambridge, England : 2003) 54 (2025) 4449–4460; doi:10.1039/d4dt02679a

data_7717798
_publ_section_title
;
 Neutral and ionic Co(II) metal-organic frameworks with 2-methylimidazole
 and trimesate: design and evaluation for molecule encapsulation and slow
 release.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4449
_journal_page_last               4460
_journal_paper_doi               10.1039/d4dt02679a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C52 H36 Co4 N8 O24, C4 H7 N2'
_chemical_formula_sum            'C56 H43 Co4 N10 O24'
_chemical_formula_weight         1475.72
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-15
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-08-16 deposited with the CCDC.	2024-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                115.202(6)
_cell_angle_beta                 115.230(6)
_cell_angle_gamma                89.994(7)
_cell_formula_units_Z            2
_cell_length_a                   17.290(2)
_cell_length_b                   17.269(2)
_cell_length_c                   20.254(3)
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.24
_cell_measurement_theta_min      2.23
_cell_volume                     4826.7(12)
_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      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            102314
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.485
_diffrn_reflns_theta_min         1.260
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1372 before and 0.0625 after correction.
The Ratio of minimum to maximum transmission is 0.8281.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'dull bluish violet'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.015
_exptl_crystal_description       prism
_exptl_crystal_F_000             1498
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     907
_refine_ls_number_reflns         19845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0517
_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^)+(0.1044P)^2^+2.0316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1695
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15170
_reflns_number_total             19845
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02679a20.cif
_cod_data_source_block           mo_cov_3_s1_290k_0m
_cod_depositor_comments
'Adding full bibliography for 7717794--7717798.cif.'
_cod_original_cell_volume        4826.9(12)
_cod_database_code               7717798
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.944
_shelx_estimated_absorpt_t_min   0.783
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: N2(0.5) H2(0.5) N3(0.5) H3(0.5) N1(0.5) H1(0.5) N4(0.5) H4(0.5)
 C56(0.5) H56(0.5) C58(0.5) H58(0.5) C55(0.5) H55(0.5) C57(0.5) H57(0.5)
 C53(0.5) H53A(0.5) H53B(0.5) H53C(0.5) C60(0.5) H60A(0.5) H60B(0.5) H60C(0.5)
 C54(0.5) C59(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C36(H36), C32(H32), C7(H7), C27(H27), C16(H16), C18(H18), C23(H23),
 C25(H25), C14(H14), C34(H34), C5(H5), N11(H11), N7(H7A), N5(H5A), N9(H9A),
 C46(H46), C37(H37), C38(H38), C51(H51), C45(H45), C44(H44), C43(H43), C52(H52),
  N2(H2), N3(H3), N1(H1), N4(H4), C56(H56), C58(H58), C55(H55), C57(H57)
3.b Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C40(H40A,H40B,
 H40C), C53(H53A,H53B,H53C), C60(H60A,H60B,H60C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'