Luminescence and magnetic properties of mononuclear Ln(iii) complexes using an N1-substituted 1,2,3-triazole ligand
Zou, Chen; Jiang, Xiaofeng; Mei, Hao; Xu, Guiying; Tan, Jiashuo; Chen, Sihuai; Yuan, Jun; Jia, Lihui; CrystEngComm 26 (2024) 5655–5663; doi:10.1039/D4CE00713A

data_7249312
_publ_section_title
;
 Luminescence and magnetic properties of mononuclear Ln(iii) complexes
 using an N1-substituted 1,2,3-triazole ligand
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              5655
_journal_page_last               5663
_journal_paper_doi               10.1039/D4CE00713A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C24 H18 N13 O9 Tb, 2(C2 H3 N)'
_chemical_formula_sum            'C28 H24 N15 O9 Tb'
_chemical_formula_weight         873.54
_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     dual
_audit_creation_date             2024-07-09
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-10 deposited with the CCDC.	2024-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.2860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.51990(10)
_cell_length_b                   11.46950(10)
_cell_length_c                   16.21860(10)
_cell_measurement_reflns_used    33057
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.9820
_cell_measurement_theta_min      2.9150
_cell_volume                     3383.36(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_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     -3.00 100.00   0.50    0.50    --   16.00  48.00  77.26  206
  2  \w     65.00 114.00   0.50    0.50    --   36.00  72.00-136.88   98
  3  \w      9.00  41.00   0.50    0.50    --   36.00  72.00-136.88   64
  4  \w    -52.00  -2.00   0.50    0.50    --   36.00 -39.00 108.26  100
  5  \w      3.00  52.00   0.50    0.50    --   36.00 -39.00 108.26   98
  6  \w     78.00 104.00   0.50    0.50    --   40.00  70.00  37.20   52
  7  \w     14.00  68.00   0.50    0.50    --   40.00  70.00  37.20  108
  8  \w     21.00  50.00   0.50    0.50    --   48.00  72.00 102.72   58
  9  \w     31.00  71.00   0.50    0.50    --   56.00  74.00 -35.83   80
 10  \w     32.00  57.00   0.50    0.50    --   56.00  74.00-125.53   50
 11  \w     32.00  63.00   0.50    0.50    --   60.00  75.00  92.58   62
 12  \w    113.00 148.00   0.50    0.50    --   60.00  75.00  92.58   70
 13  \w     33.00  71.00   0.50    0.50    --   60.00  75.00 -80.25   76
 14  \w     36.00  61.00   0.50    0.50    --   64.00  75.00-118.70   50
 15  \w     96.00 153.00   0.50    0.50    --   64.00  75.00-176.08  114
 16  \w     36.00  62.00   0.50    0.50    --   64.00  75.00-176.08   52
 17  \w     41.00  72.00   0.50    0.50    --   68.00  73.00  -7.66   62
 18  \w     40.00  78.00   0.50    0.50    --   68.00  75.00 101.16   76
 19  \w     44.00  73.00   0.50    0.50    --   72.00  74.00 147.91   58
 20  \w     44.00  76.00   0.50    0.50    --   72.00  75.00 121.53   64
 21  \w     46.00  76.00   0.50    0.50    --   72.00  75.00   3.42   60
 22  \w     46.00  73.00   0.50    0.50    --   72.00  74.00-121.46   54
 23  \w    131.00 159.00   0.50    0.50    --   72.00  75.00   3.42   56
 24  \w     48.00  96.00   0.50    0.50    --   76.00  75.00 -99.22   96
 25  \w     49.00  77.00   0.50    0.50    --   76.00  72.00-166.98   56
 26  \w     48.00  74.00   0.50    0.50    --   76.00  75.00 -51.08   52
 27  \w    107.00 169.00   0.50    0.50    --   80.00  75.00  15.21  124
 28  \w     52.00  87.00   0.50    0.50    --   80.00  75.00  15.21   70
 29  \w    116.00 170.00   0.50    0.50    --   84.00  61.00  67.92  108
 30  \w     61.00  87.00   0.50    0.50    --   84.00  61.00  67.92   52
 31  \w     64.00 181.00   0.50    0.50    --   92.00  74.00  26.08  234
 32  \w     46.00  72.00   0.50    0.50    --   95.20 -82.00 -30.00   52
 33  \w     49.00 124.00   0.50    0.50    --   95.20 -82.00 -90.00  150
 34  \w      7.00  33.00   0.50    0.50    --   95.20 -82.00 -30.00   52
 35  \w     73.00 100.00   0.50    0.50    --   95.20  61.00 120.00   54
 36  \w    111.00 185.00   0.50    0.50    --   95.20  74.00-117.11  148
 37  \w    118.00 153.00   0.50    0.50    --   95.20  56.00  -5.74   70
 38  \w     69.00 102.00   0.50    0.50    --   95.20  74.00-117.11   66
 39  \w     69.00 181.00   0.50    0.50    --   95.20  69.00 -47.50  224
 40  \w     73.00 113.00   0.50    0.50    --   95.20  56.00  -5.74   80
 41  \w     72.00 184.00   0.50    0.50    --   95.20  61.00  90.00  224
 42  \w     70.00 174.00   0.50    0.50    --   95.20  68.00-155.17  208
 43  \w    147.00 182.00   0.50    0.50    --   95.20  56.00 -15.23   70
 44  \w    101.00 144.00   0.50    0.50    --   95.20  56.00 -15.23   86
 45  \w    137.00 163.00   0.50    0.50    --   95.20  71.00 153.48   52
 46  \w     76.00 171.00   0.50    0.50    --   95.20  61.00 -90.00  190
 47  \w     68.00 128.00   0.50    0.50    --   95.20  71.00 153.48  120
 48  \w    154.00 184.00   0.50    0.50    --   95.20  67.00  60.78   60
 49  \w     82.00 118.00   0.50    0.50    --   95.20 -82.00  60.00   72
 50  \w     52.00 123.00   0.50    0.50    --   95.20 -82.00  30.00  142
 51  \w     70.00 110.00   0.50    0.50    --   95.20  67.00  60.78   80
 52  \w     85.00 129.00   0.50    0.50    --   95.20  45.00-150.00   88
 53  \w     73.00 111.00   0.50    0.50    --   95.20  61.00 -60.00   76
 54  \w    154.00 182.00   0.50    0.50    --   95.20  61.00 -60.00   56
 55  \w      6.00  72.00   0.50    0.50    --   95.20 -82.00  60.00  132
 56  \w    128.00 183.00   0.50    0.50    --   95.20  61.00 120.00  110
 57  \w     39.00 107.00   0.50    0.50    --   95.20 -82.00-150.00  136
 58  \w    130.00 184.00   0.50    0.50    --   95.20  66.00 146.23  108
 59  \w     92.00 120.00   0.50    0.50    --   95.20 -82.00 -30.00   56
 60  \w     59.00 124.00   0.50    0.50    --   95.20 -82.00 120.00  130
 61  \w     70.00 120.00   0.50    0.50    --   95.20  66.00 146.23  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0819367000
_diffrn_orient_matrix_UB_12      0.0339131000
_diffrn_orient_matrix_UB_13      -0.0373455000
_diffrn_orient_matrix_UB_21      0.0023841000
_diffrn_orient_matrix_UB_22      0.0232507000
_diffrn_orient_matrix_UB_23      0.0945532000
_diffrn_orient_matrix_UB_31      0.0212741000
_diffrn_orient_matrix_UB_32      0.1278941000
_diffrn_orient_matrix_UB_33      -0.0073092000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36703
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.388
_diffrn_reflns_theta_min         4.558
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.943
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.05691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_refine_diff_density_max         0.824
_refine_diff_density_min         -2.050
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.00065(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0562P)^2^+10.0921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0821
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3372
_reflns_number_total             3415
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00713a2.cif
_cod_data_source_block           20240708_2
_cod_depositor_comments
'Adding full bibliography for 7249311--7249313.cif.'
_cod_database_code               7249312
_shelxl_version_number           2014/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C12(H12), C11(H11), C6(H6), C10(H10), C4(H4), C3(H3), C2(H2), C1(H1)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_shelx_res_checksum              3855
_shelx_hkl_checksum              50178
_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 20.347
_oxdiff_exptl_absorpt_empirical_full_min 0.411