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_7717795
_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_sum            'C13 H9 Co N2 O6'
_chemical_formula_weight         348.15
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-08-18 deposited with the CCDC.	2024-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   17.060(2)
_cell_length_b                   17.060(2)
_cell_length_c                   32.360(7)
_cell_measurement_reflns_used    10014
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.630
_cell_measurement_theta_min      1.177
_cell_volume                     9418(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type
'High Precision 1-Axis Goniostat at P11 beamline(Petra III, DESY)'
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.61992
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.978
_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       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            61623
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        21.836
_diffrn_reflns_theta_max         22.630
_diffrn_reflns_theta_min         1.177
_diffrn_source                   'undulator raditaion'
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    0.982
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prims
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4608
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0608
_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^)+(0.1440P)^2^+0.6545P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1939
_refine_ls_wR_factor_ref         0.2013
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3769
_reflns_number_total             4608
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02679a20.cif
_cod_data_source_block           charlie_4
_cod_depositor_comments
'Adding full bibliography for 7717794--7717798.cif.'
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7717795
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              13581
_shelx_hkl_checksum              47741
_shelx_fab_checksum              54902