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_7249311
_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 H16 Dy N13 O9, 2(C2 H3 N)'
_chemical_formula_sum            'C28 H22 Dy N15 O9'
_chemical_formula_weight         875.10
_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             2019-11-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_audit_update_record
;
2024-07-10 deposited with the CCDC.	2024-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.3480(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.69338(9)
_cell_length_b                   11.64098(5)
_cell_length_c                   16.29945(9)
_cell_measurement_reflns_used    28932
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      73.6490
_cell_measurement_theta_min      4.5030
_cell_volume                     3480.27(3)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      273
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_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     37.00  84.00   0.50    0.50    --    0.00  57.00 150.00   94
  2  \w    -21.00  34.00   0.50    0.50    --    0.00  57.00-120.00  110
  3  \w    -22.00  48.00   0.50    0.50    --    0.00  57.00  60.00  140
  4  \w    -22.00  33.00   0.50    0.50    --    0.00  57.00 150.00  110
  5  \w     54.00  87.00   0.50    0.50    --    0.00  57.00  60.00   66
  6  \w    -15.00  77.00   0.50    0.50    --    0.00  38.00 -30.00  184
  7  \w    -46.00   7.00   0.50    0.50    --    0.00 -77.00 120.00  106
  8  \w     38.00  88.00   0.50    0.50    --    0.00  57.00-180.00  100
  9  \w     39.00  74.00   0.50    0.50    --    0.00  57.00-120.00   70
 10  \w     73.00  98.00   0.50    0.50    --   94.60  54.00  80.31   50
 11  \w    123.00 150.00   0.50    0.50    --   94.60  71.00  34.14   54
 12  \w     68.00  94.00   0.50    0.50    --   94.60  71.00  34.14   52
 13  \w     67.00 131.00   0.50    0.50    --   94.60  72.00 125.60  128
 14  \w     68.00  94.00   0.50    0.50    --   94.60  69.00   2.51   52
 15  \w     73.00 182.00   0.50    0.50    --   94.60  54.00 -87.59  218
 16  \w    154.00 180.00   0.50    0.50    --   94.60  63.00 -35.62   52
 17  \w     69.00 139.00   0.50    0.50    --   94.60  68.00 147.06  140
 18  \w     66.00  91.00   0.50    0.50    --   94.60  74.00-162.85   50
 19  \w     72.00 184.00   0.50    0.50    --   94.60  55.00  -7.48  224
 20  \w     71.00 104.00   0.50    0.50    --   94.60  60.00 101.36   66
 21  \w     68.00  93.00   0.50    0.50    --   94.60  69.00 -81.71   50
 22  \w      8.00 116.00   0.50    0.50    --   94.60 -61.00   0.00  216
 23  \w     75.00 137.00   0.50    0.50    --   94.60  45.00-120.00  124
 24  \w     40.00 124.00   0.50    0.50    --   94.60 -82.00-180.00  168
 25  \w      5.00 126.00   0.50    0.50    --   94.60 -82.00   0.00  242
 26  \w     38.00  76.00   0.50    0.50    --   94.60 -82.00-150.00   76
 27  \w     99.00 124.00   0.50    0.50    --   94.60 -82.00-150.00   50
 28  \w      5.00  44.00   0.50    0.50    --   94.60 -82.00  90.00   78
 29  \w     48.00 126.00   0.50    0.50    --   94.60 -82.00  90.00  156
 30  \w      9.00 109.00   0.50    0.50    --   94.60 -82.00 -90.00  200
 31  \w    130.00 176.00   0.50    0.50    --   94.60  53.00-101.36   92
 32  \w     69.00  96.00   0.50    0.50    --   94.60  66.00-130.06   54
 33  \w    146.00 173.00   0.50    0.50    --   94.60  71.00 109.30   54
 34  \w     69.00  95.00   0.50    0.50    --   94.60  67.00 -48.80   52
 35  \w     71.00  97.00   0.50    0.50    --   94.60  61.00  90.00   52
 36  \w     71.00 183.00   0.50    0.50    --   94.60  61.00  60.00  224
 37  \w     71.00 101.00   0.50    0.50    --   94.60  61.00   0.00   60
 38  \w     71.00 127.00   0.50    0.50    --   94.60  61.00  30.00  112
 39  \w    139.00 164.00   0.50    0.50    --   94.60  61.00  30.00   50
 40  \w     71.00 100.00   0.50    0.50    --   94.60  61.00-180.00   58
 41  \w     73.00 117.00   0.50    0.50    --   94.60  52.00 177.05   88
 42  \w     71.00  96.00   0.50    0.50    --   94.60  61.00 -90.00   50
 43  \w     79.00 118.00   0.50    0.50    --   94.60 -61.00  60.00   78
 44  \w     71.00  96.00   0.50    0.50    --   94.60  61.00-150.00   50
 45  \w     67.00  92.00   0.50    0.50    --   94.60  71.00 109.30   50
 46  \w    102.00 166.00   0.50    0.50    --   94.60  61.00 -60.00  128
 47  \w     71.00  96.00   0.50    0.50    --   94.60  61.00 -60.00   50
 48  \w     76.00 177.00   0.50    0.50    --   94.60  45.00 -30.00  202
 49  \w     73.00 149.00   0.50    0.50    --   94.60  53.00 123.06  152
 50  \w    138.00 183.00   0.50    0.50    --   94.60  54.00  80.31   90
 51  \w     73.00 101.00   0.50    0.50    --   94.60  53.00-101.36   56
 52  \w     70.00  96.00   0.50    0.50    --   94.60  63.00 -35.62   52
 53  \w     72.00 181.00   0.50    0.50    --   94.60  55.00-161.13  218
;
_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      0.0800817000
_diffrn_orient_matrix_UB_12      0.0029244000
_diffrn_orient_matrix_UB_13      0.0635874000
_diffrn_orient_matrix_UB_21      -0.0198947000
_diffrn_orient_matrix_UB_22      0.0886509000
_diffrn_orient_matrix_UB_23      0.0577339000
_diffrn_orient_matrix_UB_31      -0.0155978000
_diffrn_orient_matrix_UB_32      -0.0982359000
_diffrn_orient_matrix_UB_33      0.0540436000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36711
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.998
_diffrn_reflns_theta_min         4.499
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.133
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27206
_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_colour            'clear blackish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       block
_exptl_crystal_F_000             1732
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0211
_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^)+(0.0389P)^2^+2.3388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0584
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3462
_reflns_number_total             3518
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00713a2.cif
_cod_data_source_block           20191104_dy
_cod_depositor_comments
'Adding full bibliography for 7249311--7249313.cif.'
_cod_database_code               7249311
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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:
 C1(H1), C4(H4), C3(H3), C2(H2), C9(H9), C10(H10), C12(H12), C11(H11)
2.b Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c)
;
_shelx_res_checksum              21958
_shelx_hkl_checksum              77957
_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 2.562
_oxdiff_exptl_absorpt_empirical_full_min 0.648