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_7249313
_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 Eu N13 O9, 2(C2 H3 N)'
_chemical_formula_sum            'C28 H24 Eu N15 O9'
_chemical_formula_weight         866.58
_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                 111.3820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.5223(2)
_cell_length_b                   11.44550(10)
_cell_length_c                   16.28700(10)
_cell_measurement_reflns_used    16691
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.9350
_cell_measurement_theta_min      4.5620
_cell_volume                     3388.72(6)
_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 0.983
_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    -42.00 -16.00   0.50    0.50    --    0.00 -41.00 148.00   52
  2  \w     85.00 136.00   0.50    0.80    --   95.20  41.00 -58.00  102
  3  \w    144.00 185.00   0.50    0.80    --   95.20  41.00 -58.00   82
  4  \w     32.00 113.00   0.50    0.80    --   95.20 -41.00 148.00  162
  5  \w      1.00  27.00   0.50    0.50    --    0.00  19.00-180.00   52
  6  \w    -10.00  15.00   0.50    0.50    --    0.00  38.00-150.00   50
  7  \w    -17.00  13.00   0.50    0.50    --    0.00  38.00-180.00   60
  8  \w     54.00  89.00   0.50    0.50    --    0.00  19.00-180.00   70
  9  \w     -2.00  37.00   0.50    0.50    --    0.00  41.00 -58.00   78
 10  \w     32.00  89.00   0.50    0.50    --    0.00  38.00-150.00  114
 11  \w    -39.00  29.00   0.50    0.50    --    0.00 -77.00  90.00  136
 12  \w    160.00 185.00   0.50    0.80    --   95.20  45.00  30.00   50
 13  \w     76.00 102.00   0.50    0.80    --   95.20  45.00  30.00   52
 14  \w     72.00  97.00   0.50    0.80    --   95.20  15.00  30.00   50
 15  \w     17.00 116.00   0.50    0.80    --   95.20 -61.00 150.00  198
 16  \w     72.00 114.00   0.50    0.80    --   95.20  64.00  51.24   84
 17  \w      6.00  89.00   0.50    0.80    --   95.20 -61.00   0.00  166
 18  \w     76.00 103.00   0.50    0.80    --   95.20  45.00   0.00   54
 19  \w    145.00 171.00   0.50    0.80    --   95.20  67.00  74.23   52
 20  \w     72.00  98.00   0.50    0.80    --   95.20  67.00  74.23   52
 21  \w     79.00 119.00   0.50    0.80    --   95.20 -15.00 -30.00   80
 22  \w     74.00 101.00   0.50    0.80    --   95.20  52.00  52.08   54
 23  \w     72.00  98.00   0.50    0.80    --   95.20  61.00   0.00   52
 24  \w     76.00 173.00   0.50    0.80    --   95.20  45.00  90.00  194
 25  \w     70.00  96.00   0.50    0.80    --   95.20  68.00  40.35   52
 26  \w     30.00 112.00   0.50    0.80    --   95.20 -30.00   0.00  164
 27  \w     80.00 149.00   0.50    0.80    --   95.20  30.00  30.00  138
 28  \w     84.00 180.00   0.50    0.80    --   95.20  61.00  90.00  192
 29  \w     72.00  98.00   0.50    0.80    --   95.20  61.00  30.00   52
 30  \w     10.00  36.00   0.50    0.80    --   95.20 -15.00 -30.00   52
 31  \w     79.00 185.00   0.50    0.80    --   95.20  30.00  60.00  212
 32  \w     24.00 115.00   0.50    0.80    --   95.20 -45.00   0.00  182
;
_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      -0.0766064000
_diffrn_orient_matrix_UB_12      0.0495171000
_diffrn_orient_matrix_UB_13      -0.0132247000
_diffrn_orient_matrix_UB_21      0.0298899000
_diffrn_orient_matrix_UB_22      0.0489034000
_diffrn_orient_matrix_UB_23      0.0945799000
_diffrn_orient_matrix_UB_31      0.0203381000
_diffrn_orient_matrix_UB_32      0.1153156000
_diffrn_orient_matrix_UB_33      -0.0345602000
_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  0.0637
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_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            20050
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.189
_diffrn_reflns_theta_min         4.565
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.912
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28331
_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    1.699
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_refine_diff_density_max         0.814
_refine_diff_density_min         -1.582
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0628P)^2^+2.8006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0809
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3303
_reflns_number_total             3397
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00713a2.cif
_cod_data_source_block           20240708_1
_cod_depositor_comments
'Adding full bibliography for 7249311--7249313.cif.'
_cod_original_cell_volume        3388.72(5)
_cod_database_code               7249313
_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:
 C6(H6), C12(H12), C9(H9), C10(H10), C4(H4), C11(H11), C3(H3), C2(H2), C1(H1)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_shelx_res_checksum              76291
_shelx_hkl_checksum              203
_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 9.731
_oxdiff_exptl_absorpt_empirical_full_min 0.401