Unveiling field-induced single-ion magnetism in pentacoordinate and heptacoordinate cobalt(II), dysprosium(III) and terbium(III) complexes with a tridentate bis(benzimidazole)pyridine ligand.
Malinová, Nikoleta; Pavlik, Ján; Kotrle, Kamil; Nemec, Ivan; Dubaj, Tibor; Brachňaková, Barbora; Ruben, Mario; Šalitroš, Ivan; Dalton transactions (Cambridge, England : 2003) 55 (2026) 3975–3989; doi:10.1039/d5dt02849c

data_7720156
_publ_section_title
;
 Unveiling field-induced single-ion magnetism in pentacoordinate and
 heptacoordinate cobalt(II), dysprosium(III) and terbium(III) complexes
 with a tridentate bis(benzimidazole)pyridine ligand.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3975
_journal_page_last               3989
_journal_paper_doi               10.1039/d5dt02849c
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C27 H29 Cl2 Co N5 O2'
_chemical_formula_sum            'C27 H29 Cl2 Co N5 O2'
_chemical_formula_weight         585.38
_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             2025-08-06
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-08-12 deposited with the CCDC.	2026-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                108.002(2)
_cell_angle_beta                 106.685(2)
_cell_angle_gamma                99.913(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6752(2)
_cell_length_b                   10.7882(2)
_cell_length_c                   14.0437(3)
_cell_measurement_reflns_used    14083
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.5020
_cell_measurement_theta_min      3.5400
_cell_volume                     1279.47(5)
_computing_cell_refinement       'CrysAlisPro (Rigaku Oxford Diffraction, 2023)'
_computing_data_collection       'CrysAlisPro (Rigaku Oxford Diffraction, 2023)'
_computing_data_reduction        'CrysAlisPro (Rigaku Oxford Diffraction, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14906
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.756
_diffrn_reflns_theta_min         3.552
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.472
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       prism
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.048
_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     341
_refine_ls_number_reflns         4766
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0273
_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^)+(0.0336P)^2^+0.8144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0688
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4644
_reflns_number_total             4766
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02849c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7720156--7720160.cif.'
_cod_database_code               7720156
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C21-C22 \\sim C21-C22A
 with sigma of 0.02
 O1-C22 \\sim O1A-C22A
 with sigma of 0.02
 C21-O1 \\sim C21-O1A
 with sigma of 0.04
 O1-C23 \\sim O1A-C23A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C22A) = Uanis(C22) = Uanis(C23) = Uanis(C23A)
Uanis(O1) = Uanis(O1A)
4. Others
 Sof(H21c)=Sof(H21d)=Sof(O1A)=Sof(C22A)=Sof(H22c)=Sof(H22d)=Sof(C23A)=
 Sof(H23a)=Sof(H23b)=Sof(H23c)=1-FVAR(1)
 Sof(H21a)=Sof(H21b)=Sof(O1)=Sof(C22)=Sof(H22a)=Sof(H22b)=Sof(C23)=Sof(H23d)=
 Sof(H23e)=Sof(H23f)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C20(H20a,H20b), C24(H24a,H24b), C26(H26a,H26b), C25(H25a,H25b), C21(H21a,
 H21b), C21(H21c,H21d), C22(H22a,H22b), C22A(H22c,H22d)
5.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C5(H5), C18(H18), C11(H11), C17(H17), C4(H4), C15(H15),
 C16(H16), C2(H2), C3(H3)
5.c Idealised Me refined as rotating group:
 C27(H27a,H27b,H27c), C23A(H23a,H23b,H23c), C23(H23d,H23e,H23f)
;
_shelx_res_checksum              64811
_olex2_submission_special_instructions 'No special instructions were received'