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_7720160
_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 H31 Cl3 N5 O3 Tb'
_chemical_formula_sum            'C27 H31 Cl3 N5 O3 Tb'
_chemical_formula_weight         738.84
_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   mixed
_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                84.715(4)
_cell_angle_beta                 72.647(5)
_cell_angle_gamma                75.763(5)
_cell_formula_units_Z            2
_cell_length_a                   10.0638(6)
_cell_length_b                   10.3747(5)
_cell_length_c                   14.6603(8)
_cell_measurement_reflns_used    12677
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1290
_cell_measurement_theta_min      2.9430
_cell_volume                     1415.83(14)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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    -89.90  89.30   0.70   60.60    --    0.00 180.00  52.00  256
  2  \w    -89.50 -30.70   0.70   60.60    --    0.00 180.00 222.00   84
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0437237000
_diffrn_orient_matrix_UB_12      -0.0279404000
_diffrn_orient_matrix_UB_13      -0.0187810000
_diffrn_orient_matrix_UB_21      0.0086502000
_diffrn_orient_matrix_UB_22      0.0452963000
_diffrn_orient_matrix_UB_23      -0.0394634000
_diffrn_orient_matrix_UB_31      0.0614032000
_diffrn_orient_matrix_UB_32      -0.0463149000
_diffrn_orient_matrix_UB_33      -0.0257104000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14832
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_min         2.471
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.819
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.082
_refine_diff_density_max         1.988
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0722P)^2^+0.1323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0960
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5953
_reflns_number_total             6237
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02849c2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7720156--7720160.cif.'
_cod_original_cell_volume        1415.84(14)
_cod_database_code               7720160
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C N O Tb H'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O1(H1A,H1B)
2.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C24(H24A,H24B), C25(H25A,H25B), C22(H22A,H22B), C21(H21A,
 H21B), C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C18(H18), C15(H15), C2(H2), C11(H11), C4(H4), C3(H3), C9(H9),
 C17(H17), C10(H10), C16(H16)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C27(H27A,H27B,H27C)
;
_shelx_res_checksum              92771
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.208
_oxdiff_exptl_absorpt_empirical_full_min 0.706