Controlling the photoluminescence chromaticity of emissive copper nanoclusters <i>via</i> ligand engineering.
Chang, Mengfan; Xu, Ying; Lv, Ying; Yu, Haizhu; Li, Hao; Kang, Xi; Zhu, Manzhou; Chemical communications (Cambridge, England) 61 (2025) 11215–11218; doi:10.1039/d5cc02621k

data_7134771
_publ_section_title
;
 Controlling the photoluminescence chromaticity of emissive copper
 nanoclusters <i>via</i> ligand engineering.
;
_journal_issue                   60
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11215
_journal_page_last               11218
_journal_paper_doi               10.1039/d5cc02621k
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C120 H96 Cu8 F12 N8 P4 S8, C H2 Cl2'
_chemical_formula_sum            'C121 H98 Cl2 Cu8 F12 N8 P4 S8'
_chemical_formula_weight         2851.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-02-10
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-02-10 deposited with the CCDC.	2025-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                74.241(4)
_cell_angle_beta                 88.232(4)
_cell_angle_gamma                74.805(4)
_cell_formula_units_Z            1
_cell_length_a                   12.2639(6)
_cell_length_b                   16.0411(8)
_cell_length_c                   17.8781(9)
_cell_measurement_reflns_used    18336
_cell_measurement_temperature    120
_cell_measurement_theta_max      70.91
_cell_measurement_theta_min      3.74
_cell_volume                     3263.5(3)
_computing_cell_refinement
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_data_reduction
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_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_temperature      120
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details
;
 1816 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24287
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.789
_diffrn_reflns_theta_min         4.630
_exptl_absorpt_coefficient_mu    3.978
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(\m~2~-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1442
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.246
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         11855
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1563P)^2^+2.9669P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2211
_refine_ls_wR_factor_ref         0.2485
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8499
_reflns_number_total             11855
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02621k2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7134771.cif.'
_cod_database_code               7134771
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.925
_shelx_estimated_absorpt_t_min   0.692
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2. Restrained distances
 H01F_$1-H00B
 2.45 with sigma of 0.01
3. Others
 Fixed Sof: Cl(0.5) Cl1(0.5) H01D(0.5) H01Z(0.5) N02E(0.5) H02D(0.5) H02E(0.5)
 C02F(0.5) H02H(0.5) H02I(0.5) N02G(0.5) H02F(0.5) H02G(0.5)
4.a Rotating group:
 N00Y(H00A,H00B), N01F(H01F,H01G), N02D(H02A,H02C), N02E(H02D,H02E)
4.b Secondary CH2 refined with riding coordinates:
 C02F(H02H,H02I)
4.c Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00S(H00S), C00U(H00U), C00V(H00V), C00W(H00W), C00Z(H00Z),
 C010(H010), C012(H012), C013(H013), C015(H015), C018(H018), C019(H019),
 C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C014(H014), C01O(H01O),
 C01Z(H01Z), C021(H021), C01E(H01E), C01G(H01H), C01H(H01I), C01J(H01J),
 C01M(H01M), C01N(H01N), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S),
 C01U(H01U), C01W(H01W), C01X(H01X), C020(H020), C022(H022), C023(H023),
 C024(H024), C025(H025), C027(H027), C028(H028), C02B(H02B)
4.d Fitted hexagon refined as free rotating group:
 C01D(C014,C011,C01O,C01Z,C021)
4.e X=CH2 refined with riding coordinates:
 N02G(H02F,H02G)
;
_shelx_res_checksum              93055
_shelx_hkl_checksum              42784
_shelx_fab_checksum              84834
_olex2_submission_special_instructions 'No special instructions were received'