4f → 3d sensitization: a luminescent Eu<sup>II</sup>-Mn<sup>II</sup> heteronuclear complex with a near-unity quantum yield.
Yu, Gang; Liu, Huanyu; Yan, Wenchao; Guo, Ruoyao; Wu, Aoben; Zhao, Zifeng; Liu, Zhiwei; Bian, Zuqiang; Materials horizons 10 (2023) 625–631; doi:10.1039/d2mh01123a

data_1568127
_publ_section_title
;
 4f &#x2192; 3d sensitization: a luminescent
 Eu<sup>II</sup>-Mn<sup>II</sup> heteronuclear complex with a near-unity
 quantum yield.
;
_journal_issue                   2
_journal_name_full               'Materials horizons'
_journal_page_first              625
_journal_page_last               631
_journal_paper_doi               10.1039/d2mh01123a
_journal_volume                  10
_journal_year                    2023
_chemical_formula_moiety         'Br4 Zn, C20 H44 Eu N2 O8'
_chemical_formula_sum            'C20 H44 Br4 Eu N2 O8 Zn'
_chemical_formula_weight         977.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-18
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-11-18 deposited with the CCDC.	2022-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 102.7436(12)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   14.04743(16)
_cell_length_b                   14.65564(16)
_cell_length_c                   31.3669(4)
_cell_measurement_reflns_used    38474
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      29.6440
_cell_measurement_theta_min      1.5330
_cell_volume                     6298.56(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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      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 1.000
_diffrn_measured_fraction_theta_max 0.915
_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      1.00  27.00   0.50    7.00    --   25.84 -19.00  60.00   52
  2  \w    -24.00  55.00   0.50    7.00    --  -27.48  19.00  30.00  158
  3  \w    -16.00  10.00   0.50    7.00    --   25.84 100.00-124.00   52
  4  \w     24.00  49.00   0.50    7.00    --   25.84-100.00 129.00   50
  5  \w    -15.00  10.00   0.50    7.00    --   25.84-100.00 129.00   50
  6  \w    -14.00  11.00   0.50    7.00    --  -27.48-100.00 129.00   50
  7  \w    -38.00 -12.00   0.50    7.00    --   25.84 -19.00  60.00   52
  8  \w    -67.00 -42.00   0.50    7.00    --   25.84 -19.00  60.00   50
  9  \w    -37.00  55.00   0.50    7.00    --  -27.48  37.00 120.00  184
 10  \w     77.00 107.00   0.50    7.00    --   25.84 178.00 120.00   60
 11  \w     50.00 107.00   0.50    7.00    --   25.84 178.00  30.00  114
 12  \w     47.00 107.00   0.50    7.00    --   25.84 178.00 -90.00  120
 13  \w     49.00  87.00   0.50    7.00    --   25.84 178.00 -60.00   76
 14  \w     26.00  51.00   0.50    7.00    --  -27.48  19.00-120.00   50
 15  \w    -63.00  55.00   0.50    7.00    --  -27.48  57.00  30.00  236
 16  \w    -67.00  12.00   0.50    7.00    --  -27.48 100.00-124.00  158
;
_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      -0.0033596000
_diffrn_orient_matrix_UB_12      -0.0070487000
_diffrn_orient_matrix_UB_13      0.0219866000
_diffrn_orient_matrix_UB_21      0.0282451000
_diffrn_orient_matrix_UB_22      -0.0403317000
_diffrn_orient_matrix_UB_23      0.0008230000
_diffrn_orient_matrix_UB_31      0.0432683000
_diffrn_orient_matrix_UB_32      0.0258017000
_diffrn_orient_matrix_UB_33      0.0073050000
_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  0.0364
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            81025
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.768
_diffrn_reflns_theta_min         1.486
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.852
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
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    2.062
_exptl_crystal_description       needle
_exptl_crystal_F_000             3800
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         16468
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0172P)^2^+7.6614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0551
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13772
_reflns_number_total             16468
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2mh01123a2.cif
_cod_data_source_block           eu-zn
_cod_depositor_comments
'Adding full bibliography for 1568124--1568127.cif.'
_cod_original_cell_volume        6298.55(13)
_cod_database_code               1568127
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O Eu Br Zn'
_cell_oxdiff_angle_alpha         90.0201(7)
_cell_oxdiff_angle_beta          102.7757(8)
_cell_oxdiff_angle_gamma         90.0245(7)
_cell_oxdiff_length_a            14.04526(13)
_cell_oxdiff_length_b            14.65640(11)
_cell_oxdiff_length_c            31.3741(3)
_cell_oxdiff_measurement_reflns_used 36237
_cell_oxdiff_volume              6298.55(10)
_shelx_estimated_absorpt_t_max   0.650
_shelx_estimated_absorpt_t_min   0.453
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O16-H16
 0.85 with sigma of 0.01
 O8-H8
 0.85 with sigma of 0.01
 O15-H15
 0.85 with sigma of 0.01
 Eu2-H15
 3.070026 with sigma of 0.02
 Eu1-H8
 3.126137 with sigma of 0.02
 C20-H8
 1.889098 with sigma of 0.02
 C39-H15
 1.900172 with sigma of 0.02
 C40-H16
 1.89757 with sigma of 0.02
 Eu2-H16
 3.073598 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
  C17(H17A,H17B), C18(H18A,H18B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,
 H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B),
 C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B),
  C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,
 H37B), C38(H38A,H38B)
3.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C)
3.c Idealised tetrahedral OH refined as rotating group:
 O7(H7)
;
_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 1.896
_oxdiff_exptl_absorpt_empirical_full_min 0.644