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_7720806
_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 Cl3 Er N4'
_chemical_formula_sum            'C18 H18 Cl3 Er N4'
_chemical_formula_weight         563.97
_chemical_name_systematic        MH3-017-ErCl
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-12-05
_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                 104.3740(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.58100(10)
_cell_length_b                   16.15580(10)
_cell_length_c                   14.63670(10)
_cell_measurement_reflns_used    17576
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      79.8090
_cell_measurement_theta_min      4.1410
_cell_volume                     1965.61(3)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_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    -44.00  25.00   0.50    0.05    --  -47.51  38.00 120.00  138
  2  \w    -27.00  -1.00   0.50    0.05    --  -47.51  19.00 120.00   52
  3  \w    -44.00  24.00   0.50    0.05    --  -47.51  38.00   0.00  136
  4  \w    -44.00  25.00   0.50    0.05    --  -47.51  38.00-120.00  138
  5  \w     76.00 107.00   0.50    0.08    --  113.25-125.00 -60.00   62
  6  \w     44.00 108.00   0.50    0.08    --  113.25-106.00 -22.68  128
  7  \w     46.00  72.00   0.50    0.08    --  113.25-125.00 -60.00   52
  8  \w     69.00 104.00   0.50    0.08    --  113.25 -94.00   0.00   70
  9  \w     77.00 106.00   0.50    0.08    --  113.25 -94.00  60.00   58
 10  \w     49.00  75.00   0.50    0.08    --  113.25 -94.00  60.00   52
 11  \w     63.00 101.00   0.50    0.08    --  113.25 -94.00 150.00   76
 12  \w     75.00 106.00   0.50    0.08    --  113.25 -94.00 120.00   62
 13  \w     57.00 102.00   0.50    0.08    --  113.25 -94.00  90.00   90
 14  \w     58.00 104.00   0.50    0.08    --  113.25 -94.00  30.00   92
 15  \w     77.00 102.00   0.50    0.08    --  113.25 -94.00 -30.00   50
 16  \w     69.00 106.00   0.50    0.08    --  113.25 -94.00-150.00   74
 17  \w     78.00 106.00   0.50    0.08    --  113.25 -94.00-180.00   56
 18  \w     42.00  74.00   0.50    0.08    --  113.25 -94.00-180.00   64
 19  \w     73.00 105.00   0.50    0.08    --  113.25 -94.00-120.00   64
 20  \w     45.00  70.00   0.50    0.08    --  113.25 -94.00 120.00   50
 21  \w     56.00  92.00   0.50    0.08    --  113.25 -94.00 -60.00   72
 22  \w     53.00  90.00   0.50    0.08    --  113.25 -77.00-120.00   74
 23  \w     42.00  68.00   0.50    0.08    --  113.25 -61.00-150.00   52
 24  \w     44.00  71.00   0.50    0.08    --  113.25 -61.00 -60.00   54
 25  \w     42.00  69.00   0.50    0.08    --  113.25 -61.00 150.00   54
 26  \w     43.00  69.00   0.50    0.08    --  113.25 -61.00  90.00   52
 27  \w     42.00  68.00   0.50    0.08    --  113.25 -61.00  30.00   52
 28  \w     45.00  70.00   0.50    0.08    --  113.25 -61.00-180.00   50
 29  \w    127.00 173.00   0.50    0.08    --  113.25  15.00-180.00   92
 30  \w    105.00 172.00   0.50    0.08    --  113.25  61.00 -90.00  134
 31  \w     93.00 119.00   0.50    0.08    --  113.25  77.00 -30.00   52
 32  \w    143.00 169.00   0.50    0.08    --  113.25  77.00 -30.00   52
 33  \w    152.00 177.00   0.50    0.08    --  113.25  45.00  30.00   50
 34  \w    107.00 135.00   0.50    0.08    --  113.25  45.00  30.00   56
 35  \w    102.00 156.00   0.50    0.08    --  113.25  45.00  90.00  108
 36  \w    132.00 173.00   0.50    0.08    --  113.25  45.00  60.00   82
 37  \w     97.00 156.00   0.50    0.08    --  113.25  77.00 120.00  118
 38  \w    103.00 159.00   0.50    0.08    --  113.25  15.00  60.00  112
 39  \w    104.00 178.00   0.50    0.08    --  113.25  45.00 -60.00  148
 40  \w    104.00 177.00   0.50    0.08    --  113.25  45.00-150.00  146
 41  \w    122.00 148.00   0.50    0.08    --  113.25 125.00-150.00   52
 42  \w     95.00 156.00   0.50    0.08    --  113.25 125.00 120.00  122
 43  \w     32.00  70.00   0.50    0.05    --   47.51 -77.00  60.00   76
 44  \w    -18.00  29.00   0.50    0.05    --   47.51 -77.00  60.00   94
 45  \w    -46.00 -20.00   0.50    0.08    --  -91.75  45.00  60.00   52
 46  \w    -49.00 -24.00   0.50    0.08    --  -91.75  45.00 120.00   50
 47  \w   -123.00 -79.00   0.50    0.08    --  -91.75 -45.00 150.00   88
 48  \w    -71.00 -40.00   0.50    0.08    --  -91.75  61.00-120.00   62
 49  \w    -84.00 -57.00   0.50    0.05    --  -47.51 125.00-180.00   54
 50  \w    -54.00 -20.00   0.50    0.05    --  -47.51 125.00-180.00   68
 51  \w    -47.00 -16.00   0.50    0.05    --  -47.51 125.00-150.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0268647000
_diffrn_orient_matrix_UB_12      -0.0404764000
_diffrn_orient_matrix_UB_13      0.0901970000
_diffrn_orient_matrix_UB_21      -0.0933291000
_diffrn_orient_matrix_UB_22      -0.0711170000
_diffrn_orient_matrix_UB_23      -0.0594486000
_diffrn_orient_matrix_UB_31      0.1578070000
_diffrn_orient_matrix_UB_32      -0.0489506000
_diffrn_orient_matrix_UB_33      0.0118356000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26170
_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         80.194
_diffrn_reflns_theta_min         4.149
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.750
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.397
_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    1.906
_exptl_crystal_description       needle
_exptl_crystal_F_000             1092
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile/diisopropyl ether'
_exptl_crystal_size_max          0.496
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.00035(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0225
_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^)+(0.0247P)^2^+2.7986P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0571
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4145
_reflns_number_total             4251
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02364e2.cif
_cod_data_source_block           mh3-017-ercl_auto_red
_cod_database_code               7720806
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C18N4Cl3ErH18
_chemical_oxdiff_usercomment     '100 K'
_shelx_estimated_absorpt_t_max   0.580
_shelx_estimated_absorpt_t_min   0.068
_diffrn_oxdiff_ac3_digest_hkl    01cf192beba375e7b696d52b2dd822d5441783
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7A,H7B), C13(H13A,H13B)
2.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)
;
_shelx_res_checksum              74744
_ins_header
;
TITL MH3-017-ErCl_auto_RED in P2(1)/c 
REM P2(1)/c (#14 in standard setting)
CELL 1.54184   8.580994  16.155755  14.636655  90.0000 104.3740  90.0000
ZERR    4.00   0.000053   0.000093   0.000098   0.0000   0.0007   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2 
SFAC C H N Cl Er
UNIT 72.00 72.00 16.00 12.00 4.00
REM  CrysAlisPro recorded range (K): Min=99.8; max=100.1; aver:99.9
TEMP -173
SIZE 0.05 0.08 0.50
TREF
HKLF 4
END
;
_olex2_submission_original_sample_id MH3-017-ErCl
_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 1.592
_oxdiff_exptl_absorpt_empirical_full_min 0.819