Correlating luminescence and single-molecule magnetism for two series of heteroleptic lanthanoid complexes.
González, Jonay; Fagundes, Vinicius K.; Hay, Moya A.; Dallerba, Elena; Massi, Massimiliano; Hall, Christopher R.; Giansiracusa, Marcus J.; Boskovic, Colette; Dalton transactions (Cambridge, England : 2003) 55 (2026) 1792–1805; doi:10.1039/d5dt02364e

data_7720808
_publ_section_title
;
 Correlating luminescence and single-molecule magnetism for two series of
 heteroleptic lanthanoid complexes.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1792
_journal_page_last               1805
_journal_paper_doi               10.1039/d5dt02364e
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C18 H18 Ce N7 O9, C2 H3 N'
_chemical_formula_sum            'C20 H21 Ce N8 O9'
_chemical_formula_weight         657.57
_chemical_name_systematic        MH3-017-CeNO3
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-11-10
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_audit_update_record
;
2025-12-04 deposited with the CCDC.	2025-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.9270(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.9783(3)
_cell_length_b                   8.45040(10)
_cell_length_c                   27.0691(4)
_cell_measurement_reflns_used    23984
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.8830
_cell_measurement_theta_min      4.0670
_cell_volume                     4952.15(12)
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_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     32.00  62.00   0.50    0.37    --   47.26 -67.00-102.00   60
  2  \w    -20.00  18.00   0.50    0.37    --   47.26 -67.00-102.00   76
  3  \w     30.00 116.00   0.50    0.37    --   47.26  67.00  31.00  172
  4  \w   -107.00 -79.00   0.50    1.49    --  -91.75 -67.00-102.00   56
  5  \w    -73.00 -35.00   0.50    1.49    --  -91.75  67.00  31.00   76
  6  \w   -158.00-122.00   0.50    1.49    --  -91.75 -67.00-102.00   72
  7  \w     96.00 175.00   0.50    1.49    --  113.25  67.00  31.00  158
  8  \w     45.00  80.00   0.50    1.49    --  113.25 -67.00-102.00   70
  9  \w    -65.00   6.00   0.50    0.37    --  -47.26  67.00  31.00  142
 10  \w   -116.00 -88.00   0.50    0.37    --  -47.26 -67.00-102.00   56
 11  \w    -28.00  28.00   0.50    0.37    --  -47.26  19.00 150.00  112
 12  \w    -83.00 -30.00   0.50    0.37    --  -47.26 -67.00-102.00  106
 13  \w    -77.00 -21.00   0.50    0.37    --  -47.26 125.00 -30.00  112
 14  \w    -23.00  27.00   0.50    0.37    --   47.26 -19.00 150.00  100
 15  \w     50.00  90.00   0.50    0.37    --   47.26-125.00 120.00   80
 16  \w    -26.00  27.00   0.50    0.37    --   47.26 -19.00 -90.00  106
 17  \w    -51.00 -20.00   0.50    1.49    --  -91.75  45.00-120.00   62
 18  \w    -51.00 -21.00   0.50    1.49    --  -91.75  45.00-180.00   60
 19  \w    -67.00 -30.00   0.50    1.49    --  -91.75  61.00-150.00   74
 20  \w    101.00 126.00   0.50    1.49    --  113.25  45.00 -30.00   50
 21  \w     45.00  71.00   0.50    1.49    --  113.25 -61.00  30.00   52
 22  \w     66.00 107.00   0.50    1.49    --  113.25-104.00 115.78   82
 23  \w    103.00 171.00   0.50    1.49    --  113.25  45.00  90.00  136
 24  \w    139.00 177.00   0.50    1.49    --  113.25  15.00 -90.00   76
 25  \w     43.00 106.00   0.50    1.49    --  113.25 -98.00-128.70  126
 26  \w    102.00 176.00   0.50    1.49    --  113.25  45.00 120.00  148
 27  \w     51.00 103.00   0.50    1.49    --  113.25 -94.00-120.00  104
 28  \w     44.00 108.00   0.50    1.49    --  113.25-108.00  21.29  128
 29  \w     76.00 106.00   0.50    1.49    --  113.25 -94.00  30.00   60
 30  \w    102.00 135.00   0.50    1.49    --  113.25  15.00 -90.00   66
 31  \w    107.00 132.00   0.50    1.49    --  113.25  45.00-180.00   50
 32  \w     51.00  77.00   0.50    1.49    --  113.25 -94.00 120.00   52
 33  \w     78.00 105.00   0.50    1.49    --  113.25 -94.00 120.00   54
 34  \w     45.00  70.00   0.50    1.49    --  113.25 -77.00-180.00   50
 35  \w     43.00 100.00   0.50    1.49    --  113.25 -77.00 150.00  114
 36  \w     59.00  88.00   0.50    1.49    --  113.25 -77.00 -60.00   58
 37  \w    100.00 131.00   0.50    1.49    --  113.25  15.00-180.00   62
 38  \w     42.00  71.00   0.50    1.49    --  113.25 -94.00 -90.00   58
 39  \w    150.00 178.00   0.50    1.49    --  113.25  30.00-180.00   56
 40  \w     43.00  72.00   0.50    1.49    --  113.25 -94.00  30.00   58
 41  \w     45.00  70.00   0.50    1.49    --  113.25 -61.00  60.00   50
 42  \w     84.00 111.00   0.50    1.49    --  113.25-125.00-120.00   54
 43  \w    126.00 177.00   0.50    1.49    --  113.25  45.00   0.00  102
 44  \w     46.00  74.00   0.50    1.49    --  113.25-125.00-120.00   56
 45  \w     78.00 108.00   0.50    1.49    --  113.25-125.00  30.00   60
 46  \w    103.00 144.00   0.50    1.49    --  113.25  30.00-180.00   82
 47  \w     81.00 106.00   0.50    1.49    --  113.25 -94.00 150.00   50
 48  \w    123.00 166.00   0.50    1.49    --  113.25  45.00  60.00   86
 49  \w     44.00  79.00   0.50    1.49    --  113.25-125.00-180.00   70
 50  \w     86.00 111.00   0.50    1.49    --  113.25-125.00-180.00   50
 51  \w    115.00 140.00   0.50    1.49    --  113.25  15.00 -60.00   50
 52  \w     78.00 103.00   0.50    1.49    --  113.25 -94.00-180.00   50
 53  \w     42.00  67.00   0.50    1.49    --  113.25 -94.00   0.00   50
 54  \w     81.00 106.00   0.50    1.49    --  113.25 -94.00   0.00   50
 55  \w     48.00 105.00   0.50    1.49    --  113.25 -97.00 -55.18  114
 56  \w    135.00 167.00   0.50    1.49    --  113.25  45.00-180.00   64
 57  \w    101.00 147.00   0.50    1.49    --  113.25 125.00  60.00   92
 58  \w     44.00  69.00   0.50    1.49    --  113.25 -61.00-120.00   50
 59  \w     45.00 105.00   0.50    1.49    --  113.25-102.00 101.99  120
 60  \w    104.00 158.00   0.50    1.49    --  113.25  15.00   0.00  108
 61  \w     43.00  76.00   0.50    1.49    --  113.25 -77.00  30.00   66
 62  \w     72.00  98.00   0.50    1.49    --  113.25 -94.00  60.00   52
 63  \w     82.00 126.00   0.50    1.49    --  113.25-145.00  -6.18   88
 64  \w     46.00  74.00   0.50    1.49    --  113.25 -94.00 150.00   56
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            38431
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.139
_diffrn_reflns_theta_min         4.084
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    14.803
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.375
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_description       needle
_exptl_crystal_F_000             2616
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile/Diisopropylether'
_exptl_crystal_size_max          0.639
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.041
_refine_diff_density_max         1.407
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0719P)^2^+7.3233P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1042
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5138
_reflns_number_total             5353
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02364e2.cif
_cod_data_source_block           ceno3_redabs
_cod_database_code               7720808
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.582
_shelx_estimated_absorpt_t_min   0.038
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7A,H7B), C13(H13A,H13B)
1.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18)
1.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_shelx_res_checksum              59277
_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
;