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_7720158
_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 H30 Cl3 Dy N5 O3'
_chemical_formula_sum            'C27 H30 Cl3 Dy N5 O3'
_chemical_formula_weight         741.41
_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                84.316(4)
_cell_angle_beta                 72.513(5)
_cell_angle_gamma                75.452(4)
_cell_formula_units_Z            2
_cell_length_a                   10.0187(6)
_cell_length_b                   10.3728(5)
_cell_length_c                   14.5974(8)
_cell_measurement_reflns_used    9155
_cell_measurement_temperature    180
_cell_measurement_theta_max      27.0630
_cell_measurement_theta_min      2.2550
_cell_volume                     1400.04(14)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (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      180
_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    -90.00  90.00   1.00  150.00    --    0.00 180.00  86.00  180
  2  \w    -10.00  60.00   1.00  150.00    --    0.00 180.00 318.00   70
;
_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      0.0556037000
_diffrn_orient_matrix_UB_12      -0.0138681000
_diffrn_orient_matrix_UB_13      0.0227733000
_diffrn_orient_matrix_UB_21      -0.0394947000
_diffrn_orient_matrix_UB_22      0.0520482000
_diffrn_orient_matrix_UB_23      0.0324489000
_diffrn_orient_matrix_UB_31      -0.0342820000
_diffrn_orient_matrix_UB_32      -0.0457466000
_diffrn_orient_matrix_UB_33      0.0320246000
_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  0.0722
_diffrn_reflns_av_unetI/netI     0.0803
_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       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15566
_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         2.192
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.994
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'yellowish colourless'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.036
_refine_diff_density_max         2.077
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0532
_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^)+(0.0697P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1295
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5189
_reflns_number_total             6159
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02849c2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7720156--7720160.cif.'
_cod_database_code               7720158
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Dy Cl3 O N C'
_shelx_estimated_absorpt_t_max   0.900
_shelx_estimated_absorpt_t_min   0.721
_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:
 C23(H23a,H23b), C19(H19a,H19b), C20(H20a,H20b), C24(H24a,H24b), C25(H25a,H25b)
2.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C2(H2), C16(H16), C18(H18), C9(H9), C17(H17), C5(H5), C11(H11),
 C3(H3), C10(H10), C4(H4), C21(H21)
2.d Idealised Me refined as rotating group:
 C26(H26a,H26b,H26c), C22(H22a,H22b,H22c)
;
_shelx_res_checksum              76785
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.355
_oxdiff_exptl_absorpt_empirical_full_min 0.796