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_7063731
_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         'C12 H17 N O4'
_chemical_formula_sum            'C12 H17 N O4'
_chemical_formula_weight         239.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-03-30
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-04-01 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.532(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5116(3)
_cell_length_b                   5.7815(2)
_cell_length_c                   21.9120(7)
_cell_measurement_reflns_used    5052
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      77.0800
_cell_measurement_theta_min      4.0820
_cell_volume                     1194.57(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.963
_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   -101.00 -23.00   0.50    0.10    --  -38.50 -64.00-123.00  156
  2  \w    -46.00  16.00   0.50    0.10    --  -38.50  64.00  12.00  124
  3  \w     24.00  51.00   0.50    0.10    --   48.81 -64.00-123.00   54
  4  \w     59.00  91.00   0.50    0.10    --   48.81  64.00  12.00   64
  5  \w     59.00 122.00   0.50    0.31    --  106.83 -64.00-123.00  126
  6  \w     93.00 170.00   0.50    0.31    --  106.83  64.00  12.00  154
  7  \w    -11.00  27.00   0.50    0.10    --  -38.50  37.00 150.00   76
  8  \w    -42.00 -14.00   0.50    0.10    --  -38.50  37.00 150.00   56
  9  \w    -17.00  50.00   0.50    0.10    --   48.81 -37.00 120.00  134
 10  \w     29.00  96.00   0.50    0.10    --   48.81-125.00-120.00  134
 11  \w     45.00 108.00   0.50    0.31    --  106.83-125.00-150.00  126
 12  \w    104.00 129.00   0.50    0.31    --  106.83  77.00-180.00   50
 13  \w    142.00 170.00   0.50    0.31    --  106.83  61.00 -60.00   56
 14  \w    113.00 169.00   0.50    0.31    --  106.83  45.00 -30.00  112
 15  \w     45.00  77.00   0.50    0.31    --  106.83-125.00 120.00   64
 16  \w     94.00 147.00   0.50    0.31    --  106.83  61.00 -90.00  106
 17  \w     45.00 120.00   0.50    0.31    --  106.83 -61.00-180.00  150
 18  \w     84.00 109.00   0.50    0.31    --  106.83-125.00 -60.00   50
 19  \w     45.00  83.00   0.50    0.31    --  106.83-125.00-120.00   76
 20  \w     95.00 130.00   0.50    0.31    --  106.83  61.00 -60.00   70
 21  \w     77.00 105.00   0.50    0.31    --  106.83 -94.00-180.00   56
 22  \w     74.00 106.00   0.50    0.31    --  106.83 -94.00-120.00   64
 23  \w    111.00 169.00   0.50    0.31    --  106.83 125.00-120.00  116
;
_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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7554
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.756
_diffrn_reflns_theta_min         4.070
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2454
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0894P)^2^+0.4777P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1634
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2119
_reflns_number_total             2454
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj00766f2.cif
_cod_data_source_block           ligand-H3L
_cod_depositor_comments
'Adding full bibliography for 7063731--7063734.cif.'
_cod_database_code               7063731
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.922
_shelx_estimated_absorpt_t_min   0.852
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(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(H11)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C9(H9), C4(H4A), C7(H7)
2.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4)
;
_shelx_res_checksum              33216
_shelx_hkl_checksum              13653
_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
;