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_7717797
_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, 3(C4 H7 N2), C12 H10 N2'
_chemical_formula_sum            'C76 H67 Co4 N16 O24'
_chemical_formula_weight         1824.17
_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             2024-08-16
_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                64.843(2)
_cell_angle_beta                 65.454(2)
_cell_angle_gamma                89.865(2)
_cell_formula_units_Z            2
_cell_length_a                   17.0443(8)
_cell_length_b                   17.2874(7)
_cell_length_c                   20.2570(9)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.80
_cell_measurement_theta_min      2.36
_cell_volume                     4803.1(4)
_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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            50263
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        23.816
_diffrn_reflns_theta_max         23.816
_diffrn_reflns_theta_min         1.676
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0915 before and 0.0557 after correction.
The Ratio of minimum to maximum transmission is 0.8823.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'dull reddish violet'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1870
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.021
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1135
_refine_ls_number_reflns         14704
_refine_ls_number_restraints     281
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0730
_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^)+(0.1179P)^2^+14.2373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2073
_refine_ls_wR_factor_ref         0.2207
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11230
_reflns_number_total             14704
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02679a20.cif
_cod_data_source_block           coazo_v1_1_sc_290k2
_cod_depositor_comments
'Adding full bibliography for 7717794--7717798.cif.'
_cod_database_code               7717797
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.963
_shelx_estimated_absorpt_t_min   0.963
_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. Restrained distances
 N10-N9 \\sim N12-N11
 with sigma of 0.02
 C79-N10 \\sim C79-N12
 with sigma of 0.04
 C79-N9 \\sim C79-N11
 with sigma of 0.04
 C78-N10 \\sim C78-N12
 with sigma of 0.04
 C78-N9 \\sim C78-N11
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C67 \\sim N1 \\sim C66 \\sim C68 \\sim N2 \\sim C65: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C71 \\sim C70 \\sim N6 \\sim N5 \\sim C69 \\sim C72: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C81 \\sim C82 \\sim C83 \\sim C80 \\sim C84 \\sim C79 \\sim N11 \\sim N9 \\sim
N12 \\sim N10 \\sim C78 \\sim C73 \\sim C77 \\sim C74 \\sim C76 \\sim C75:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C55 \\sim C56 \\sim C54 \\sim N20 \\sim C53 \\sim N19: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C40 \\sim C41 \\sim N18 \\sim C42 \\sim C43 \\sim N17: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(N11)=Sof(N12)=1-FVAR(1)
 Sof(N10)=Sof(N9)=FVAR(1)
 Fixed Sof: N1(0.5) H1(0.5) C66(0.5) N2(0.5) H2(0.5) C67(0.5) H67(0.5)
 C68(0.5) H68(0.5) C70(0.5) N6(0.5) H6(0.5) C72(0.5) H72(0.5) C71(0.5) H71(0.5)
 N5(0.5) H5(0.5) C65(0.5) H65A(0.5) H65B(0.5) H65C(0.5) C69(0.5) H69A(0.5)
 H69B(0.5) H69C(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C22(H22), C35(H35), C48(H48), N16(H16), C18(H18), C11(H11), C20(H20),
 N14(H14), C52(H52), C39(H39), C50(H50), C9(H9), C37(H37), N4(H4A), N3(H3A),
 C3(H3), C4(H4), N8(H8), C29(H29), C30(H30), N7(H7A), C42(H42), C60(H60),
 C59(H59), N20(H20A), C56(H56), C55(H55), C64(H64), C43(H43), C63(H63),
 N18(H18A), C82(H82), C76(H76), C81(H81), C73(H73), C80(H80), C83(H83),
 C84(H84), C77(H77), C74(H74), C75(H75), N1(H1), N2(H2), C67(H67), C68(H68),
 N6(H6), C72(H72), C71(H71), N5(H5)
5.b Fitted pentagon refined as free rotating group:
 C54(N20,C56,C55,N19), N1(C66,N2,C67,C68), C70(N6,C72,C71,N5)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C27(H27A,H27B,H27C), C61(H61A,H61B,H61C), C57(H57A,H57B,
 H57C), C40(H40A,H40B,H40C), C53(H53A,H53B,H53C), C65(H65A,H65B,H65C), C69(H69A,
 H69B,H69C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'