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_1573612
_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_absolute_configuration syn
_chemical_formula_moiety         'C16 H36 Br Ce O8, Br4 Zn'
_chemical_formula_sum            'C16 H36 Br5 Ce O8 Zn'
_chemical_formula_weight         961.49
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-14
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-08-27 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   10.21080(16)
_cell_length_b                   10.21080(16)
_cell_length_c                   58.9846(14)
_cell_measurement_reflns_used    7523
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      27.4410
_cell_measurement_theta_min      2.1090
_cell_volume                     6149.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (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      179.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.965
_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    -86.00 -38.00   0.25    0.25    --    0.00  82.00-150.00  192
  2  \w    -16.00   9.00   0.25    0.25    --    0.00  82.00-150.00  100
  3  \w    -25.00  14.00   0.25    2.00    --  -35.00  61.00  30.00  156
  4  \w    -54.00  37.00   0.25    2.00    --   35.60 -77.00  60.00  364
  5  \w     -4.00 111.00   0.25    2.00    --   35.60  82.00 -30.00  460
  6  \w     86.00 123.00   0.25    2.00    --   35.60 -77.00  60.00  148
;
_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      0.0066261000
_diffrn_orient_matrix_UB_12      0.0349384000
_diffrn_orient_matrix_UB_13      0.0103322000
_diffrn_orient_matrix_UB_21      0.0663066000
_diffrn_orient_matrix_UB_22      0.0136774000
_diffrn_orient_matrix_UB_23      -0.0026678000
_diffrn_orient_matrix_UB_31      -0.0194599000
_diffrn_orient_matrix_UB_32      0.0585003000
_diffrn_orient_matrix_UB_33      -0.0055496000
_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  0.0292
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_limit_l_min       -77
_diffrn_reflns_number            17728
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.039
_diffrn_reflns_theta_min         2.024
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    8.771
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.077
_exptl_crystal_description       plate
_exptl_crystal_F_000             3672
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.685
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details
;
 Flack x determined using 1975 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.023(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         7092
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0352P)^2^+18.1064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0978
_reflns_Friedel_coverage         0.654
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.928
_reflns_number_gt                5902
_reflns_number_total             7092
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4mh01760a2.cif
_cod_data_source_block           cesme2o6zn
_cod_depositor_comments
'Adding full bibliography for 1573609--1573612.cif.'
_cod_database_code               1573612
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Ce Br Zn C H O'
_cell_oxdiff_angle_alpha         89.9900(13)
_cell_oxdiff_angle_beta          89.9700(18)
_cell_oxdiff_angle_gamma         90.0000(18)
_cell_oxdiff_length_a            10.2175(3)
_cell_oxdiff_length_b            10.20597(17)
_cell_oxdiff_length_c            58.9740(10)
_cell_oxdiff_measurement_reflns_used 7526
_cell_oxdiff_volume              6149.8(2)
_shelx_estimated_absorpt_t_max   0.445
_shelx_estimated_absorpt_t_min   0.353
_reflns_odcompleteness_completeness 98.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H1A,H1B,H8} of C1, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, {H16A,H16B,H16C} of C16, {H13A,H13B,H13C} of C13, {H14A,
  H14B,H14C} of C14, {H15A,H15B,H15C} of C15
2. Restrained distances
 O7-H7
 0.85 with sigma of 0.01
 O8-H8
 0.983 with sigma of 0.01
 C15-H7
 1.929517 with sigma of 0.02
 Ce1-H7
 2.959966 with sigma of 0.02
 Ce1-H8
 2.959966 with sigma of 0.02
 C16-H8
 1.929517 with sigma of 0.02
 H7-H15C \\sim H8-H16C
 with sigma of 0.02
 C1-C2 \\sim C3-C4 \\sim C5-C6 \\sim C7-C8 \\sim C9-C10 \\sim C11-C12
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C8(H8A), C7(H7A)
4.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C3(H3A,H3B), C6(H6A,H6B), C12(H12A,H12B), C5(H5A,
 H5B), C11(H11A,H11B), C4(H4A,H4B), C2(H2A,H2B), C1(H1A,H1B)
4.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C13(H13A,H13B,
 H13C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2.127
_oxdiff_exptl_absorpt_empirical_full_min 0.657