Circularly polarized luminescence and performance modulation of chiral europium-titanium (Eu<sub>2</sub>Ti<sub>4</sub>)-oxo clusters.
Liu, Wei-Dong; Li, Guan-Jun; Xu, Han; Deng, Yong-Kai; Du, Ming-Hao; Long, La-Sheng; Zheng, Lan-Sun; Kong, Xiang-Jian; Chemical communications (Cambridge, England) 59 (2023) 346–349; doi:10.1039/d2cc05816b

data_7131110
_publ_section_title
;
 Circularly polarized luminescence and performance modulation of chiral
 europium-titanium (Eu<sub>2</sub>Ti<sub>4</sub>)-oxo clusters.
;
_journal_issue                   3
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              346
_journal_page_last               349
_journal_paper_doi               10.1039/d2cc05816b
_journal_volume                  59
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C17 H18 N2'
_chemical_formula_sum            'C17 H18 N2'
_chemical_formula_weight         250.33
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-11-29 deposited with the CCDC.	2022-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.18000(10)
_cell_length_b                   9.95850(10)
_cell_length_c                   14.79740(10)
_cell_measurement_reflns_used    28123
_cell_measurement_temperature    99.9(9)
_cell_measurement_theta_max      74.9000
_cell_measurement_theta_min      2.9520
_cell_volume                     1352.76(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (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(9)
_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 0.972
_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     38.00  99.00   0.50    0.60    --  109.59 -77.00   0.00  122
  2  \w     36.00  70.00   0.50    0.60    --  109.59 -61.00  90.00   68
  3  \w    103.00 128.00   0.50    0.60    --  109.59  81.00 -89.00   50
  4  \w     13.00  42.00   0.50    0.15    --   43.34  81.00 -89.00   58
  5  \w    -91.00 -64.00   0.50    0.60    --  -96.00 -80.00 -99.60   54
  6  \w   -170.00-136.00   0.50    0.60    --  -96.00 -80.00 -99.60   68
  7  \w   -122.00 -64.00   0.50    0.60    --  -96.00 -80.00  23.13  116
  8  \w    -98.00 -64.00   0.50    0.60    --  -96.00 -80.00 104.21   68
  9  \w    -89.00 -64.00   0.50    0.60    --  -96.00 -79.00 167.83   50
 10  \w   -142.00-112.00   0.50    0.60    --  -96.00 -79.00 167.83   60
 11  \w   -170.00-144.00   0.50    0.60    --  -96.00 -79.00 167.83   52
 12  \w   -171.00-145.00   0.50    0.60    --  -96.00 -77.00  60.00   52
 13  \w   -133.00 -65.00   0.50    0.60    --  -96.00 -77.00 120.00  136
 14  \w    -90.00 -65.00   0.50    0.60    --  -96.00 -77.00  60.00   50
 15  \w    -92.00 -65.00   0.50    0.60    --  -96.00 -77.00   0.00   54
 16  \w    -90.00 -65.00   0.50    0.60    --  -96.00 -77.00 -60.00   50
 17  \w   -170.00-107.00   0.50    0.60    --  -96.00 -77.00 -60.00  126
 18  \w   -163.00-117.00   0.50    0.60    --  -96.00 -77.00-150.00   92
 19  \w   -111.00 -65.00   0.50    0.60    --  -96.00 -77.00-150.00   92
 20  \w   -169.00 -65.00   0.50    0.60    --  -96.00 -77.00-158.76  208
 21  \w   -154.00-121.00   0.50    0.60    --  -96.00 -74.00 -49.58   66
 22  \w    -98.00 -67.00   0.50    0.60    --  -96.00 -74.00 -49.58   62
 23  \w   -170.00 -66.00   0.50    0.60    --  -96.00 -74.00-179.64  208
 24  \w   -170.00-120.00   0.50    0.60    --  -96.00 -71.00 -90.68  100
 25  \w   -171.00 -65.00   0.50    0.60    --  -96.00 -77.00 -30.00  212
 26  \w   -170.00 -67.00   0.50    0.60    --  -96.00 -72.00  -0.86  206
 27  \w   -161.00 -66.00   0.50    0.60    --  -96.00 -77.00  90.00  190
 28  \w    -95.00 -68.00   0.50    0.60    --  -96.00 -71.00  42.92   54
 29  \w   -166.00-122.00   0.50    0.60    --  -96.00 -71.00  42.92   88
 30  \w   -148.00-122.00   0.50    0.60    --  -96.00 -70.00 145.17   52
 31  \w    -97.00 -68.00   0.50    0.60    --  -96.00 -70.00 145.17   58
 32  \w   -171.00 -69.00   0.50    0.60    --  -96.00 -69.00 123.15  204
 33  \w   -159.00 -69.00   0.50    0.60    --  -96.00 -70.00  61.68  180
 34  \w    -94.00 -67.00   0.50    0.60    --  -96.00 -71.00 -90.68   54
 35  \w   -138.00 -74.00   0.50    0.60    --  -96.00 -63.00 -86.60  128
 36  \w   -170.00 -67.00   0.50    0.60    --  -96.00 -71.00-122.56  206
 37  \w   -116.00 -67.00   0.50    0.60    --  -96.00 -71.00-137.78   98
 38  \w    -82.00 -51.00   0.50    0.15    --  -43.34 -77.00-120.00   62
 39  \w    -39.00 -12.00   0.50    0.15    --  -43.34 -77.00-120.00   54
 40  \w    -79.00 -14.00   0.50    0.15    --  -43.34 -77.00 -30.00  130
 41  \w   -116.00 -89.00   0.50    0.15    --  -43.34 -77.00 -30.00   54
 42  \w   -117.00 -88.00   0.50    0.15    --  -43.34 -77.00-120.00   58
 43  \w   -117.00 -63.00   0.50    0.15    --  -43.34 -57.00-180.00  108
 44  \w    -99.00 -22.00   0.50    0.15    --  -43.34 -57.00 -90.00  154
 45  \w    -60.00 -19.00   0.50    0.15    --  -43.34 -57.00-180.00   82
 46  \w   -103.00 -19.00   0.50    0.15    --  -43.34 -57.00   0.00  168
 47  \w    -51.00 -12.00   0.50    0.15    --  -43.34 -77.00  30.00   78
 48  \w    -61.00 -21.00   0.50    0.15    --  -43.34 -77.00  90.00   80
 49  \w    -85.00 -18.00   0.50    0.15    --  -43.34 -37.00  60.00  134
 50  \w   -120.00 -91.00   0.50    0.15    --  -43.34 -37.00  60.00   58
 51  \w   -104.00 -61.00   0.50    0.15    --  -43.34 -81.00 147.00   86
 52  \w    -47.00 -11.00   0.50    0.15    --  -43.34 -81.00 147.00   72
 53  \w    -89.00 -63.00   0.50    0.60    --  -96.00 -81.00 147.00   52
 54  \w   -123.00 -63.00   0.50    0.60    --  -96.00 -81.00  82.32  120
 55  \w   -171.00-130.00   0.50    0.60    --  -96.00 -81.00  82.32   82
 56  \w   -168.00-120.00   0.50    0.60    --  -96.00 -82.00  36.18   96
 57  \w   -114.00 -63.00   0.50    0.60    --  -96.00 -82.00  36.18  102
 58  \w   -132.00 -64.00   0.50    0.60    --  -96.00 -81.00 -10.35  136
 59  \w    -69.00 -21.00   0.50    0.60    --  -96.00  61.00-120.00   96
 60  \w    -93.00 -22.00   0.50    0.60    --  -96.00  81.00 -89.00  142
 61  \w   -123.00 -96.00   0.50    0.60    --  -96.00  81.00 -89.00   54
 62  \w   -104.00 -59.00   0.50    0.60    --  -96.00  77.00 -30.00   90
 63  \w    -91.00 -21.00   0.50    0.15    --  -43.34 125.00 -60.00  140
 64  \w    -44.00 -18.00   0.50    0.15    --  -43.34  81.00 -89.00   52
 65  \w     57.00  82.00   0.50    0.60    --  109.59 -81.00 147.00   50
 66  \w     43.00 116.00   0.50    0.60    --  109.59-125.00 120.00  146
 67  \w     75.00 105.00   0.50    0.60    --  109.59 -94.00  60.00   60
 68  \w     66.00 122.00   0.50    0.60    --  109.59-131.00  45.94  112
 69  \w     60.00 116.00   0.50    0.60    --  109.59-125.00 -30.00  112
 70  \w     49.00 108.00   0.50    0.60    --  109.59 -94.00 -30.00  118
 71  \w     31.00  98.00   0.50    0.15    --   43.34-125.00  90.00  134
 72  \w     13.00  74.00   0.50    0.15    --   43.34 -81.00 147.00  122
 73  \w     46.00 106.00   0.50    0.60    --  109.59 -94.00 150.00  120
;
_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      0.0868509000
_diffrn_orient_matrix_UB_12      0.0618845000
_diffrn_orient_matrix_UB_13      0.0787710000
_diffrn_orient_matrix_UB_21      -0.1431385000
_diffrn_orient_matrix_UB_22      0.0479252000
_diffrn_orient_matrix_UB_23      0.0437097000
_diffrn_orient_matrix_UB_31      -0.0110925000
_diffrn_orient_matrix_UB_32      -0.1334659000
_diffrn_orient_matrix_UB_33      0.0521809000
_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  0.0228
_diffrn_reflns_av_unetI/netI     0.0083
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29957
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.127
_diffrn_reflns_theta_min         5.354
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.110
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details
;
 Flack x determined using 1090 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0292
_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^)+(0.0376P)^2^+0.2869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0733
_reflns_Friedel_coverage         0.698
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.933
_reflns_number_gt                2661
_reflns_number_total             2669
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc05816b2.cif
_cod_data_source_block           +pbpy
_cod_depositor_comments
'Adding full bibliography for 7131110--7131117.cif.'
_cod_database_code               7131110
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.851
_shelx_estimated_absorpt_t_min   0.768
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C13(H13), C12(H12)
1.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C11(H11A,H11B)
1.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C3(H3), C4(H4), C2(H2), C1(H1)
1.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C14(H14A,H14B,H14C)
;
_shelx_res_checksum              81463
_shelx_hkl_checksum              75145
_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 1.454
_oxdiff_exptl_absorpt_empirical_full_min 0.596