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_1573609
_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 H58.58 Br1.42 Ce2 O14.58, Br4 Mn'
_chemical_formula_sum            'C28 H58.58 Br5.42 Ce2 Mn O14.58'
_chemical_formula_weight         1396.90
_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             2024-06-19
_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                   15.2440(3)
_cell_length_b                   15.3069(3)
_cell_length_c                   21.3108(4)
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    120.01(15)
_cell_measurement_theta_max      30.7000
_cell_measurement_theta_min      1.6270
_cell_volume                     4972.63(17)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(15)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.843
_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    -95.00  25.00   0.50    3.92    --  -18.46 -33.00 -26.00  240
  2  \w     44.00  69.00   0.50    3.92    --   17.37 178.00-120.00   50
  3  \w     45.00 100.00   0.50    3.92    --   17.37 178.00 -30.00  110
;
_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      -0.0119485000
_diffrn_orient_matrix_UB_12      0.0427166000
_diffrn_orient_matrix_UB_13      0.0096404000
_diffrn_orient_matrix_UB_21      -0.0157405000
_diffrn_orient_matrix_UB_22      -0.0169945000
_diffrn_orient_matrix_UB_23      0.0288602000
_diffrn_orient_matrix_UB_31      0.0421143000
_diffrn_orient_matrix_UB_32      0.0057692000
_diffrn_orient_matrix_UB_33      0.0135139000
_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  0.0279
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23179
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.789
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.751
_diffrn_reflns_theta_min         1.638
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.456
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78057
_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    1.866
_exptl_crystal_description       plate
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.535
_refine_diff_density_min         -2.266
_refine_diff_density_rms         0.172
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.099(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         12217
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0673P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1186
_reflns_Friedel_coverage         0.717
_reflns_Friedel_fraction_full    0.927
_reflns_Friedel_fraction_max     0.724
_reflns_number_gt                10142
_reflns_number_total             12217
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4mh01760a2.cif
_cod_data_source_block           1_sq
_cod_depositor_comments
'Adding full bibliography for 1573609--1573612.cif.'
_cod_database_code               1573609
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.830
_shelx_estimated_absorpt_t_min   0.358
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.901(17)
 0.099(17)
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
 Ce1-O17
 2.7 with sigma of 0.001
 Br4B-Mn1 \\sim Br4-Mn1
 with sigma of 0.02
 O2-C010 \\sim O2-C6
 with sigma of 0.02
 O7-C33 \\sim O7-C5
 with sigma of 0.02
 C010-C33 \\sim C6-C5
 with sigma of 0.02
 O2-C33 \\sim O2-C5
 with sigma of 0.04
 O7-C010 \\sim O7-C6
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uanis(O17) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(O14)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C33) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Br4B) = Uanis(Br4)
Uanis(O16) = Uanis(O14) = Uanis(O15) = Uanis(O17)
Uanis(C33) = Uanis(C5)
5. Rigid body (RIGU) restrains
 C010, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C6, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O14)=Sof(H14)=1-FVAR(1)
 Sof(Br5)=FVAR(1)
 Sof(O16)=Sof(H16)=1-FVAR(2)
 Sof(Br6)=FVAR(2)
 Sof(O15)=Sof(H15)=1-FVAR(3)
 Sof(Br7)=FVAR(3)
 Sof(O17)=Sof(H17)=1-FVAR(4)
 Sof(Br8)=FVAR(4)
 Sof(Br4B)=1-FVAR(5)
 Sof(Br4)=FVAR(5)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C5)=Sof(H5A)=Sof(H5B)=1-FVAR(6)
 Sof(C010)=Sof(H01A)=Sof(H01B)=Sof(C33)=Sof(H33A)=Sof(H33B)=FVAR(6)
7.a Riding coordinates:
 O14(H14), O16(H16), O15(H15)
7.b Ternary CH refined with riding coordinates:
 C15(H15A), C27(H27), C17(H17A), C25(H25)
7.c Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C11(H11A,H11B), C22(H22A,H22B), C14(H14A,H14B), C23(H23A,
 H23B), C21(H21A,H21B), C9(H9A,H9B), C10(H10A,H10B), C8(H8A,H8B), C010(H01A,
 H01B), C12(H12A,H12B), C31(H31A,H31B), C13(H13A,H13B), C30(H30A,H30B),
 C29(H29A,H29B), C7(H7A,H7B), C19(H19A,H19B), C20(H20A,H20B), C32(H32A,H32B),
 C33(H33A,H33B), C6(H6A,H6B), C5(H5A,H5B)
7.d Tetrahedral OH refined with riding coordinates:
 O17(H17)
7.e Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C18(H18A,H18B,H18C), C28(H28A,H28B,H28C), C16(H16A,H16B,
 H16C)
;
_shelx_res_checksum              20185
_shelx_fab_checksum              35036
_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 1.246
_oxdiff_exptl_absorpt_empirical_full_min 0.791