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_7720159
_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 Br2 Co N5 O2'
_chemical_formula_sum            'C27 H29 Br2 Co N5 O2'
_chemical_formula_weight         674.30
_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   difmap
_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                108.8070(10)
_cell_angle_beta                 103.9280(10)
_cell_angle_gamma                103.5930(10)
_cell_formula_units_Z            2
_cell_length_a                   9.97860(10)
_cell_length_b                   10.93360(10)
_cell_length_c                   13.9927(2)
_cell_measurement_reflns_used    10571
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      68.3140
_cell_measurement_theta_min      3.5420
_cell_volume                     1318.94(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_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      99.99(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -91.00 -12.00   0.50    0.25    --  -42.75 125.00 -97.00  158
  2  \w   -103.00 -23.00   0.50    0.25    --  -42.75 145.00  69.00  160
  3  \w   -109.00 -59.00   0.50    0.25    --  -42.75-145.00  17.00  100
  4  \w     59.00 112.00   0.50    0.25    --   44.32 145.00  69.00  106
  5  \w     12.00  93.00   0.50    0.25    --   44.32-125.00-175.00  162
  6  \w     23.00 106.00   0.50    0.25    --   44.32-145.00  17.00  166
  7  \w   -161.00 -59.00   0.50    0.90    --  -93.31-145.00  17.00  204
  8  \w   -112.00 -28.00   0.50    0.90    --  -93.31 125.00 -97.00  168
  9  \w   -127.00 -35.00   0.50    0.90    --  -93.31 145.00  69.00  184
 10  \w   -140.00-115.00   0.50    0.90    --  -93.31-125.00-175.00   50
 11  \w     67.00  93.00   0.50    0.90    --   94.87-125.00-175.00   52
 12  \w     53.00  79.00   0.50    0.90    --   94.87-145.00  17.00   52
 13  \w     86.00 111.00   0.50    0.90    --   94.87 145.00  69.00   50
 14  \w    111.00 159.00   0.50    0.90    --   94.87 125.00 -97.00   96
 15  \w     -1.00  31.00   0.50    0.25    --  -42.75  11.00  60.00   64
 16  \w   -109.00 -76.00   0.50    0.25    --  -42.75-138.00 -90.00   66
 17  \w    -28.00  26.00   0.50    0.25    --  -42.75  21.00  30.00  108
 18  \w    -37.00  18.00   0.50    0.25    --  -42.75  32.00 -60.00  110
 19  \w   -117.00 -78.00   0.50    0.25    --  -42.75 -11.00 150.00   78
 20  \w    -73.00 -37.00   0.50    0.25    --  -42.75 -11.00 150.00   72
 21  \w    -93.00 -46.00   0.50    0.25    --  -42.75 -32.00  60.00   94
 22  \w      2.00  28.00   0.50    0.25    --   44.32 -43.00  30.00   52
 23  \w    -28.00   5.00   0.50    0.25    --   44.32 -11.00-120.00   66
 24  \w    -25.00  19.00   0.50    0.25    --   44.32 -21.00-120.00   88
 25  \w    -19.00  22.00   0.50    0.25    --   44.32 -21.00   0.00   82
 26  \w    -14.00  32.00   0.50    0.25    --   44.32 -32.00 150.00   92
 27  \w    -69.00 -30.00   0.50    0.90    --  -93.31 117.00 -30.00   78
 28  \w   -153.00-113.00   0.50    0.90    --  -93.31 -77.00 120.00   80
 29  \w    -69.00 -39.00   0.50    0.90    --  -93.31  77.00 -60.00   60
 30  \w   -106.00 -73.00   0.50    0.90    --  -93.31  77.00 -60.00   66
 31  \w   -136.00 -88.00   0.50    0.90    --  -93.31 -25.00   0.00   96
 32  \w   -105.00 -23.00   0.50    0.90    --  -93.31  96.00  90.00  164
 33  \w   -155.00 -80.00   0.50    0.90    --  -93.31 -17.00 120.00  150
 34  \w   -117.00 -85.00   0.50    0.90    --  -93.31 -33.00 -90.00   64
 35  \w   -148.00-123.00   0.50    0.90    --  -93.31 -33.00 -90.00   50
 36  \w    -56.00 -29.00   0.50    0.90    --  -93.31  50.00-150.00   54
 37  \w   -161.00 -85.00   0.50    0.90    --  -93.31 -25.00-150.00  152
 38  \w   -105.00 -71.00   0.50    0.90    --  -93.31  77.00  60.00   68
 39  \w    -82.00 -28.00   0.50    0.90    --  -93.31  68.00  90.00  108
 40  \w   -109.00 -84.00   0.50    0.90    --  -93.31 117.00 -30.00   50
 41  \w    -57.00 -30.00   0.50    0.90    --  -93.31  50.00 -60.00   54
 42  \w   -136.00 -84.00   0.50    0.90    --  -93.31 -33.00  60.00  104
 43  \w   -124.00 -96.00   0.50    0.90    --  -93.31 -25.00  30.00   56
 44  \w   -131.00 -84.00   0.50    0.90    --  -93.31 -42.00 -30.00   94
 45  \w   -101.00 -69.00   0.50    0.90    --  -93.31 -77.00 120.00   64
 46  \w    -57.00 -32.00   0.50    0.90    --  -93.31  50.00-120.00   50
 47  \w    -95.00 -46.00   0.50    0.90    --  -93.31  77.00 -30.00   98
 48  \w   -144.00 -80.00   0.50    0.90    --  -93.31 -42.00-180.00  128
 49  \w    -57.00 -29.00   0.50    0.90    --  -93.31  50.00 -90.00   56
 50  \w    130.00 156.00   0.50    0.90    --   94.87  96.00-150.00   52
 51  \w     30.00  57.00   0.50    0.90    --   94.87 -50.00   0.00   54
 52  \w     73.00 104.00   0.50    0.90    --   94.87 -96.00-180.00   62
 53  \w     25.00  68.00   0.50    0.90    --   94.87 -96.00-180.00   86
 54  \w     54.00 108.00   0.50    0.90    --   94.87-117.00 150.00  108
 55  \w     30.00  56.00   0.50    0.90    --   94.87 -50.00 -30.00   52
 56  \w     28.00  53.00   0.50    0.90    --   94.87 -59.00 -30.00   50
 57  \w     31.00  56.00   0.50    0.90    --   94.87 -50.00-120.00   50
 58  \w     30.00  56.00   0.50    0.90    --   94.87 -50.00-180.00   52
 59  \w     29.00  57.00   0.50    0.90    --   94.87 -50.00 -60.00   56
 60  \w     35.00  64.00   0.50    0.90    --   94.87 -59.00  30.00   58
 61  \w     30.00  56.00   0.50    0.90    --   94.87 -50.00 -90.00   52
 62  \w     58.00  83.00   0.50    0.90    --   94.87 -68.00 150.00   50
 63  \w     36.00  66.00   0.50    0.90    --   94.87 -59.00-150.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15101
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.262
_diffrn_reflns_theta_min         3.554
_exptl_absorpt_coefficient_mu    8.934
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_description       prism
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         4773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0548P)^2^+0.6546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0779
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4630
_reflns_number_total             4773
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02849c2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7720156--7720160.cif.'
_cod_database_code               7720159
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.390
_shelx_estimated_absorpt_t_min   0.181
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(H25B) = Uanis(H25A) = Uanis(H26A) = Uanis(H26B) = Uanis(H20B) =
Uanis(H20A) = Uanis(H21A) = Uanis(H21B) = Uanis(H22B) = Uanis(H22A) =
Uanis(H24B) = Uanis(H24A)
Uanis(H9) = Uanis(H10) = Uanis(H11) = Uanis(H5) = Uanis(H4) = Uanis(H3) =
Uanis(H2) = Uanis(H18) = Uanis(H17) = Uanis(H16) = Uanis(H15)
Uanis(H27C) = Uanis(H27A) = Uanis(H27B) = Uanis(H23C) = Uanis(H23A) =
Uanis(H23B)
;
_shelx_res_checksum              45972
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;