Strong halogen bonds with guest molecules in a Co(ii) 2,5-diiodoterephthalate metal–organic framework
Zaguzin, Alexander S.; Zaitsev, Artem V.; Abramov, Pavel A.; Novikov, Alexander S.; Fedin, Vladimir P.; Adonin, Sergey A.; CrystEngComm 27 (2025) 4863–4867; doi:10.1039/D5CE00440C

data_7250551
_publ_section_title
;
 Strong halogen bonds with guest molecules in a Co(ii)
 2,5-diiodoterephthalate metal--organic framework
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              4863
_journal_page_last               4867
_journal_paper_doi               10.1039/D5CE00440C
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C22.5 H20.13 Co I2 N2.87 O4.87'
_chemical_formula_weight         721.28
_space_group_crystal_system      orthorhombic
_space_group_IT_number           30
_space_group_name_Hall           'P 2 -2bc'
_space_group_name_H-M_alt        'P n c 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-03-25 deposited with the CCDC.	2025-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   15.5617(5)
_cell_length_b                   34.0855(11)
_cell_length_c                   14.1496(5)
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.5918
_cell_measurement_theta_min      2.2194
_cell_volume                     7505.3(4)
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_computing_molecular_graphics    'ShelXle (H\"ubschle, 2011)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            78217
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         25.693
_diffrn_reflns_theta_min         1.309
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_exptl_absorpt_coefficient_mu    3.191
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_description       plate
_exptl_crystal_F_000             4166
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.007
_refine_diff_density_min         -1.827
_refine_diff_density_rms         0.194
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.57(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         14256
_refine_ls_number_restraints     419
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0773
_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^)+(0.0193P)^2^+144.4646P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1653
_reflns_Friedel_coverage         0.914
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                10917
_reflns_number_total             14256
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00440c2.cif
_cod_data_source_block           VIZ12_4
_cod_depositor_comments
'Adding full bibliography for 7250550--7250551.cif.'
_cod_original_formula_sum        'C22.50 H20.13 Co I2 N2.87 O4.87'
_cod_database_code               7250551
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.720
_shelx_estimated_absorpt_t_max   0.939
_shelx_res_checksum              79439