Structural relaxation chirality transfer enhanced circularly polarized luminescence in heteronuclear Ce<sup>III</sup>-Mn<sup>II</sup> complexes.
Liu, Huanyu; Yu, Gang; Huo, Peihao; Guo, Ruoyao; Li, Yujia; Qi, Hao; Zheng, Jiayin; Jin, Tong; Zhao, Zifeng; Bian, Zuqiang; Liu, Zhiwei; Materials horizons 12 (2025) 2650–2655; doi:10.1039/d4mh01760a

data_1573611
_publ_section_title
;
 Structural relaxation chirality transfer enhanced circularly polarized
 luminescence in heteronuclear Ce<sup>III</sup>-Mn<sup>II</sup> complexes.
;
_journal_issue                   8
_journal_name_full               'Materials horizons'
_journal_page_first              2650
_journal_page_last               2655
_journal_paper_doi               10.1039/d4mh01760a
_journal_volume                  12
_journal_year                    2025
_chemical_formula_moiety
'	C28 H57.87 Br1.48 Ce2 O13.87, Br4 Mn, 0.655(H O)'
_chemical_formula_sum            'C28 H58.52 Br5.48 Ce2 Mn O14.52'
_chemical_formula_weight         1400.36
_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   mixed
_audit_creation_date             2024-06-12
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-08-27 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3088(4)
_cell_length_b                   15.3451(3)
_cell_length_c                   21.3976(4)
_cell_measurement_reflns_used    15673
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      29.9390
_cell_measurement_theta_min      1.6290
_cell_volume                     5026.62(19)
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.876
_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    -20.00  28.00   0.50    0.42    --  -18.79 -99.00 150.00   96
  2  \w      2.00  46.00   0.50    0.42    --   17.38-107.00  81.00   88
  3  \w     -4.00  22.00   0.50    0.42    --  -18.79 -99.00  60.00   52
  4  \w    -19.00  29.00   0.50    0.42    --  -18.79 -99.00-150.00   96
  5  \w    -20.00   5.00   0.50    0.42    --  -18.79 -99.00-180.00   50
  6  \w     -3.00  82.00   0.50    0.42    --   17.38  54.00 -51.00  170
  7  \w     50.00  88.00   0.50    0.42    --   17.38 178.00  60.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0291037000
_diffrn_orient_matrix_UB_12      -0.0316786000
_diffrn_orient_matrix_UB_13      -0.0121799000
_diffrn_orient_matrix_UB_21      -0.0343971000
_diffrn_orient_matrix_UB_22      -0.0179089000
_diffrn_orient_matrix_UB_23      -0.0181140000
_diffrn_orient_matrix_UB_31      0.0107900000
_diffrn_orient_matrix_UB_32      0.0285037000
_diffrn_orient_matrix_UB_33      -0.0249470000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36019
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.836
_diffrn_reflns_theta_min         1.879
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.430
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_description       block
_exptl_crystal_F_000             2701
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.506
_refine_diff_density_min         -1.805
_refine_diff_density_rms         0.223
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.16(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         13383
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0830P)^2^+38.4266P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1700
_reflns_Friedel_coverage         0.778
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.816
_reflns_number_gt                10994
_reflns_number_total             13383
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4mh01760a2.cif
_cod_data_source_block           1_sq_CCDC2
_cod_depositor_comments
'Adding full bibliography for 1573609--1573612.cif.'
_cod_database_code               1573611
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.446
_shelx_estimated_absorpt_t_min   0.296
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.84(3)
 0.16(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 Br1-Mn1
 2.5 with sigma of 0.02
 C18-C17 = C20-C19 = C24-C21 = C22-C21 = C23-C22 = C26-C25 = C28-C27 = C16-C15
 = C4-C3 = C6-C5 = C8-C7 = C9-C11 = C9-C10 = C12-C10 = C14-C13 = C2-C1
 1.54 with sigma of 0.0001
 O7-C15
 1.45 with sigma of 0.001
 H15B-H16_$1
 2.1 with sigma of 0.001
 H17A-H16B
 2.2 with sigma of 0.0001
 Ce1-O14 \\sim Ce2-O14 \\sim Ce2-Br6 \\sim Ce1-Br6
 with sigma of 0.02
 Ce1-O16 \\sim Ce1-Br8
 with sigma of 0.02
 Ce1-O15 \\sim Ce1-Br5 \\sim Ce2-O15 \\sim Ce2-Br5
 with sigma of 0.02
 Ce2-O13 \\sim Ce2-Br7
 with sigma of 0.02
4. Rigid bond restraints
 C16, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O7, C15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C2, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C14, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C28, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O15) \\sim Ueq, Uanis(O14) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O14) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O13) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O14) = Uanis(O15) = Uanis(O13) = Uanis(O16)
Uanis(O14) = Uanis(O15)
6. Rigid body (RIGU) restrains
 Br1A, Br1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(O14)=Sof(H14)=1-FVAR(1)
 Sof(Br6)=FVAR(1)
 Sof(O15)=Sof(H15)=1-FVAR(2)
 Sof(Br5)=FVAR(2)
 Sof(Br7)=1-FVAR(3)
 Sof(O13)=Sof(H13)=FVAR(3)
 Sof(O16)=Sof(H16)=1-FVAR(4)
 Sof(Br8)=FVAR(4)
 Sof(Br1)=1-FVAR(5)
 Sof(Br1A)=FVAR(5)
8.a Riding coordinates:
 O14(H14), O15(H15), C16(H16A,H16B), C15(H15A,H15B)
8.b Ternary CH refined with riding coordinates:
 C9(H9), C10(H10), C22(H22), C21(H21)
8.c Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C8(H8A,H8B), C18(H18A,H18B), C3(H3A,H3B), C17(H17A,H17B),
 C19(H19A,H19B), C4(H4A,H4B), C20(H20A,H20B), C26(H26A,H26B), C25(H25A,H25B),
 C27(H27A,H27B), C28(H28A,H28B), C2(H2A,H2B), C13(H13A,H13B), C14(H14A,H14B),
 C6(H6A,H6B), C7(H7A,H7B), C1(H1A,H1B)
8.d Tetrahedral OH refined with riding coordinates:
 O16(H16), O13(H13)
8.e Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C)
;
_shelx_res_checksum              68071
_shelx_fab_checksum              13813
_platon_squeeze_void_probe_radius 1.20
_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 1.918
_oxdiff_exptl_absorpt_empirical_full_min 0.739