Lantern-like Cu8 cluster for high-efficiency electrically driven light-emitting diodes.
Lin, Yan-Yan; Luo, Jian; Dai, Bo-Wen; Yao, Jun-Fei; Xu, Liang-Jin; Lei, Zhen; Wei, Qiao-Hua; Dalton transactions (Cambridge, England : 2003) 54 (2025) 13483–13491; doi:10.1039/d5dt01053e

data_1575256
_publ_section_title
;
 Lantern-like Cu8 cluster for high-efficiency electrically driven
 light-emitting diodes.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13483
_journal_page_last               13491
_journal_paper_doi               10.1039/d5dt01053e
_journal_volume                  54
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C120 H96 Cu8 N8 P6, 2(F6 P1)'
_chemical_formula_sum            'C120 H96 Cu8 F12 N8 P8'
_chemical_formula_weight         2634.12
_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_Hall           'P 2ac 2ab 3'
_space_group_name_H-M_alt        'P 21 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-11-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-01-17 deposited with the CCDC.	2025-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.0137(2)
_cell_length_b                   23.0137(2)
_cell_length_c                   23.0137(2)
_cell_measurement_reflns_used    8525
_cell_measurement_temperature    297
_cell_measurement_theta_max      71.8250
_cell_measurement_theta_min      2.7120
_cell_volume                     12188.75(18)
_computing_cell_refinement       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      297
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.969
_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   -108.00 -75.00   0.50    0.61    --  -47.82-125.00 -30.00   66
  2  \w   -119.00 -73.00   0.50    0.61    --  -47.82-125.00-180.00   92
  3  \w     36.00  62.00   0.50    2.45    --  106.49 -61.00-120.00   52
  4  \w     34.00  59.00   0.50    2.45    --  106.49 -61.00  90.00   50
  5  \w     38.00 100.00   0.50    2.45    --  106.49 -77.00 120.00  124
  6  \w   -109.00 -84.00   0.50    2.45    --  -86.25  81.00-136.00   50
;
_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      -0.0429892000
_diffrn_orient_matrix_UB_12      0.0008963000
_diffrn_orient_matrix_UB_13      0.0511824000
_diffrn_orient_matrix_UB_21      0.0476695000
_diffrn_orient_matrix_UB_22      -0.0242144000
_diffrn_orient_matrix_UB_23      0.0403425000
_diffrn_orient_matrix_UB_31      0.0191056000
_diffrn_orient_matrix_UB_32      0.0624586000
_diffrn_orient_matrix_UB_33      0.0149180000
_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  0.0331
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17844
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.416
_diffrn_reflns_theta_min         3.326
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.052
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.49a (Rigaku Oxford Diffraction, 2019)
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    1.435
_exptl_crystal_description       block
_exptl_crystal_F_000             5328
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details
;
 Flack x determined using 2337 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.027(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0901
_reflns_Friedel_coverage         0.714
_reflns_Friedel_fraction_full    0.897
_reflns_Friedel_fraction_max     0.804
_reflns_number_gt                6511
_reflns_number_total             7624
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01053e2.cif
_cod_data_source_block           exp_xlb-3_sq
_cod_depositor_comments          'Adding full bibliography for 1575256.cif.'
_cod_original_cell_volume        12188.8(3)
_cod_database_code               1575256
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N Cu'
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C28(H28A,H28B)
1.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C17(H17), C11(H11), C26(H26), C38(H38), C30(H30), C13(H13),
 C31(H31), C25(H25), C39(H39), C14(H14), C27(H27), C12(H12), C6(H6), C36(H36),
 C18(H18), C40(H40), C19(H19), C5(H5), C21(H21), C37(H37), C4(H4), C32(H32),
 C20(H20), C34(H34), C7(H7), C33(H33), C23(H23)
;
_shelx_res_checksum              11530
_shelx_hkl_checksum              52264
_shelx_fab_checksum              50938
_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 1.785
_oxdiff_exptl_absorpt_empirical_full_min 0.518