Impact of anionic co-ligands on nuclearity and single-molecule magnetism in a {CoIII2DyIII} trimeric and two {CoIII2DyIII2} tetrameric complexes
Panja, Anangamohan; Jagličić, Zvonko; Jana, Narayan Ch.; Contesso, Scarlette; Nandy, Rakhi; Aravena, Daniel; New Journal of Chemistry 49 (2025) 7576–7588; doi:10.1039/D5NJ00766F

data_7063732
_publ_section_title
;
 Impact of anionic co-ligands on nuclearity and single-molecule magnetism
 in a {CoIII2DyIII} trimeric and two {CoIII2DyIII2} tetrameric complexes
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7576
_journal_page_last               7588
_journal_paper_doi               10.1039/D5NJ00766F
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C36 H50 Co2 Dy2 N2 O22, 6(C2 H3 N)'
_chemical_formula_sum            'C48 H68 Co2 Dy2 N8 O22'
_chemical_formula_weight         1551.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-04-01
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-04-01 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.288(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.0030(5)
_cell_length_b                   14.0934(4)
_cell_length_c                   15.8785(5)
_cell_measurement_reflns_used    15813
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.7040
_cell_measurement_theta_min      1.9720
_cell_volume                     2957.73(18)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (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 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.809
_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    -68.00 -20.00   0.50    1.35    --   -4.45 -47.00  80.00   96
  2  \w     28.00  60.00   0.50    1.35    --   -4.45  47.00-130.00   64
  3  \w     -8.00  29.00   0.50    1.35    --   -4.45 -99.00 150.00   74
  4  \w    -28.00  19.00   0.50    1.35    --   -4.45 -77.00 -60.00   94
  5  \w    -15.00  17.00   0.50    1.35    --   -4.45 -99.00  90.00   64
  6  \w    -20.00  19.00   0.50    1.35    --   -4.45 -77.00-180.00   78
  7  \w    -63.00  -7.00   0.50    1.35    --   -4.45 -37.00 -30.00  112
  8  \w    -15.00  10.00   0.50    1.35    --   -4.45 -99.00  30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.809
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28769
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.809
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.520
_diffrn_reflns_theta_min         1.984
_exptl_absorpt_coefficient_mu    3.130
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_description       block
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.407
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         7310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0335P)^2^+2.3765P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0779
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6191
_reflns_number_total             7310
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj00766f2.cif
_cod_data_source_block           complex-2
_cod_depositor_comments
'Adding full bibliography for 7063731--7063734.cif.'
_cod_database_code               7063732
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.745
_shelx_estimated_absorpt_t_min   0.573
_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) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11A)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C4(H4A), C7(H7)
2.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C16(H16A,H16B,H16C), C14(H14A,H14B,H14C), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C), C6(H6A,H6B,H6C), C22(H22A,H22B,H22C), C24(H24A,
 H24B,H24C)
2.e Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_shelx_res_checksum              29932
_shelx_hkl_checksum              78174
_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
;