Reductant-selected formation of copper nanoclusters with crystallization-induced emission enhancement performance.
Tian, Ye; Xu, Wenlong; Zhu, Jian; Lu, Jiayu; Chen, Zhaohang; Alam, Fakhari; Shen, Honglei; Kang, Xi; Zhu, Manzhou; Nanoscale 17 (2025) 26123–26128; doi:10.1039/d5nr03478g

data_1576214
_publ_section_title
;
 Reductant-selected formation of copper nanoclusters with
 crystallization-induced emission enhancement performance.
;
_journal_issue                   45
_journal_name_full               Nanoscale
_journal_page_first              26123
_journal_page_last               26128
_journal_paper_doi               10.1039/d5nr03478g
_journal_volume                  17
_journal_year                    2025
_chemical_formula_moiety         'C68 H56 Cl2 Cu4 N4 P4, C24 H20 B'
_chemical_formula_sum            'C92 H76 B Cl2 Cu4 N4 P4'
_chemical_formula_weight         1697.31
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-02-12
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-06-29 deposited with the CCDC.	2025-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.854(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0579(12)
_cell_length_b                   30.629(2)
_cell_length_c                   18.1661(16)
_cell_measurement_reflns_used    14070
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.06
_cell_measurement_theta_min      2.78
_cell_volume                     8851.0(12)
_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
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
 3944 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_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            149580
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        66.595
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         5.148
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    2.663
_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 greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3484
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.000180(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     953
_refine_ls_number_reflns         15475
_refine_ls_number_restraints     1152
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0552P)^2^+7.8783P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1031
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13752
_reflns_number_total             15475
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nr03478g2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 1576214.cif.'
_cod_database_code               1576214
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C02Q \\sim C01S \\sim C031 \\sim C038 \\sim C037 \\sim C036: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C00V \\sim C01B \\sim C02M \\sim C01G \\sim C01Y \\sim C01H \\sim C024 \\sim
C023 \\sim C01O \\sim C01C \\sim C02Z \\sim C01D \\sim C02B \\sim N00F \\sim
C01I \\sim C01R \\sim C038 \\sim C02D \\sim C01E \\sim C02J \\sim C027 \\sim
C01N \\sim C02F \\sim C00R \\sim C02A \\sim N00D \\sim C00J \\sim C00Q \\sim
C01F \\sim C00W \\sim C00N \\sim C010 \\sim C01S \\sim C00O \\sim C036 \\sim
C00I \\sim C01L \\sim C011 \\sim C02I \\sim C01J \\sim C02P \\sim C01Q \\sim
C033 \\sim C019 \\sim C01U \\sim C00P \\sim C02X \\sim N00E \\sim C02T \\sim
N00G \\sim C016 \\sim C025 \\sim C02S \\sim C02L \\sim C012 \\sim C02H \\sim
C01W \\sim C020 \\sim C00U \\sim C00T \\sim C018 \\sim C00K \\sim C00M \\sim
C01M \\sim C021 \\sim C028 \\sim C031 \\sim C01K \\sim C037 \\sim C017 \\sim
C02Q \\sim C00Z \\sim C01T \\sim C00L \\sim C01A \\sim C00X \\sim C015 \\sim
C01P \\sim C01V \\sim C026 \\sim C02K \\sim C022 \\sim C02Y \\sim C00S \\sim
C02N \\sim C02O \\sim C035 \\sim C030 \\sim C02E \\sim C02U \\sim C02C \\sim
C02G \\sim C02V \\sim C01X \\sim C029 \\sim C013: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Uanis(C01S) \\sim Ueq, Uanis(C031) \\sim Ueq, Uanis(C038) \\sim Ueq,
Uanis(C037) \\sim Ueq, Uanis(C02Q) \\sim Ueq, Uanis(C036) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(N00F) \\sim Ueq, Uanis(C01B) \\sim Ueq, Uanis(C00J) \\sim Ueq,
Uanis(C01R) \\sim Ueq, Uanis(C01Y) \\sim Ueq, Uanis(C02D) \\sim Ueq,
Uanis(C023) \\sim Ueq, Uanis(C02J) \\sim Ueq, Uanis(C01O) \\sim Ueq,
Uanis(C01N) \\sim Ueq, Uanis(C02Z) \\sim Ueq, Uanis(C00R) \\sim Ueq,
Uanis(C01F) \\sim Ueq, Uanis(N00D) \\sim Ueq, Uanis(C01I) \\sim Ueq,
Uanis(C00Q) \\sim Ueq, Uanis(C038) \\sim Ueq, Uanis(C00W) \\sim Ueq,
Uanis(C01E) \\sim Ueq, Uanis(C010) \\sim Ueq, Uanis(C027) \\sim Ueq,
Uanis(C00O) \\sim Ueq, Uanis(C02F) \\sim Ueq, Uanis(C00I) \\sim Ueq,
Uanis(C024) \\sim Ueq, Uanis(C011) \\sim Ueq, Uanis(C00V) \\sim Ueq,
Uanis(C01J) \\sim Ueq, Uanis(C01C) \\sim Ueq, Uanis(C01Q) \\sim Ueq,
Uanis(C00N) \\sim Ueq, Uanis(C019) \\sim Ueq, Uanis(C01S) \\sim Ueq,
Uanis(C00P) \\sim Ueq, Uanis(C036) \\sim Ueq, Uanis(N00E) \\sim Ueq,
Uanis(C01L) \\sim Ueq, Uanis(N00G) \\sim Ueq, Uanis(C02I) \\sim Ueq,
Uanis(C025) \\sim Ueq, Uanis(C02P) \\sim Ueq, Uanis(C02L) \\sim Ueq,
Uanis(C033) \\sim Ueq, Uanis(C02H) \\sim Ueq, Uanis(C01U) \\sim Ueq,
Uanis(C020) \\sim Ueq, Uanis(C02X) \\sim Ueq, Uanis(C00T) \\sim Ueq,
Uanis(C012) \\sim Ueq, Uanis(C00K) \\sim Ueq, Uanis(C01W) \\sim Ueq,
Uanis(C01M) \\sim Ueq, Uanis(C00U) \\sim Ueq, Uanis(C028) \\sim Ueq,
Uanis(C01G) \\sim Ueq, Uanis(C01K) \\sim Ueq, Uanis(C01H) \\sim Ueq,
Uanis(C017) \\sim Ueq, Uanis(C01D) \\sim Ueq, Uanis(C00Z) \\sim Ueq,
Uanis(C018) \\sim Ueq, Uanis(C00L) \\sim Ueq, Uanis(C00M) \\sim Ueq,
Uanis(C00X) \\sim Ueq, Uanis(C021) \\sim Ueq, Uanis(C01P) \\sim Ueq,
Uanis(C031) \\sim Ueq, Uanis(C026) \\sim Ueq, Uanis(C037) \\sim Ueq,
Uanis(C022) \\sim Ueq, Uanis(C02Q) \\sim Ueq, Uanis(C00S) \\sim Ueq,
Uanis(C01T) \\sim Ueq, Uanis(C02O) \\sim Ueq, Uanis(C01A) \\sim Ueq,
Uanis(C030) \\sim Ueq, Uanis(C015) \\sim Ueq, Uanis(C02U) \\sim Ueq,
Uanis(C01V) \\sim Ueq, Uanis(C02G) \\sim Ueq, Uanis(C02K) \\sim Ueq,
Uanis(C01X) \\sim Ueq, Uanis(C02Y) \\sim Ueq, Uanis(C013) \\sim Ueq,
Uanis(C02N) \\sim Ueq, Uanis(C02M) \\sim Ueq, Uanis(C035) \\sim Ueq,
Uanis(C02T) \\sim Ueq, Uanis(C02E) \\sim Ueq, Uanis(C02A) \\sim Ueq,
Uanis(C02C) \\sim Ueq, Uanis(C016) \\sim Ueq, Uanis(C02V) \\sim Ueq,
Uanis(C02B) \\sim Ueq, Uanis(C029) \\sim Ueq, Uanis(C02S) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(C02F) \\sim Ueq, Uanis(C02V) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C02F) \\sim Ueq, Uanis(C02V) \\sim Ueq, Uanis(C02X) \\sim Ueq,
Uanis(C029) \\sim Ueq, Uanis(C01U) \\sim Ueq, Uanis(C02C) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C00O(H00O), C00Q(H00Q), C00S(H00S), C00U(H00U), C00W(H00W),
 C00X(H00X), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C015(H015),
 C017(H017), C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C),
 C01D(H01D), C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J),
 C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P),
 C01Q(H01Q), C01R(H01R), C01T(H01T), C01V(H01V), C01W(H01W), C01X(H01X),
 C020(H020), C021(H021), C022(H022), C023(H023), C024(H024), C025(H025),
 C026(H026), C028(H028), C029(H029), C02A(H02A), C02B(H02B), C02C(H02C),
 C02D(H02D), C02E(H02E), C02F(H02F), C02G(H02G), C02H(H02H), C02I(H02I),
 C02J(H02J), C02K(H02K), C02L(H02L), C02M(H02M), C02N(H02N), C02O(H02O),
 C02P(H02P), C02Q(H02Q), C036(H036), C037(H037), C038(H038), C031(H031),
 C02S(H02S), C02T(H02T), C02U(H02U), C02V(H02V), C02X(H02X), C02Y(H02Y),
 C02Z(H02Z), C030(H030), C033(H033), C035(H035)
3.b Fitted hexagon refined as free rotating group:
 C02Q(C036,C037,C038,C031,C01S)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              76297
_shelx_fab_checksum              89655
_olex2_submission_special_instructions 'No special instructions were received'
_stoe_detector_distance          '60.0 mm'
_stoe_detector_pixelsize_x       '0.172 mm'
_stoe_detector_pixelsize_y       '0.172 mm'
_stoe_detector_size_x            '8.4 cm'
_stoe_detector_size_y            '10.6 cm'
_stoe_evaluation_integration_a   6.5
_stoe_evaluation_integration_b   -0.6
_stoe_evaluation_integration_ems 0.010
_stoe_evaluation_lana_bis_l_even_max -
_stoe_evaluation_lana_bis_l_odd_max -
_stoe_evaluation_lana_bos_l_even_max 4
_stoe_evaluation_lana_bos_l_odd_max 1
_stoe_evaluation_lana_completeness 96.9
_stoe_evaluation_lana_dxs_max_order 3
_stoe_evaluation_lana_dys_max_order 3
_stoe_evaluation_lana_fs_max_order 3
_stoe_evaluation_lana_max_2theta_available 142.8
_stoe_evaluation_lana_max_2theta_desired 142.8
_stoe_evaluation_lana_mean_redundancy 9.3
_stoe_evaluation_lana_number_refls_after_or 155304
_stoe_evaluation_lana_number_refls_outliers 13979
_stoe_evaluation_lana_number_refls_total 169283
_stoe_evaluation_lana_number_refls_unique 16691
_stoe_evaluation_lana_number_refls_written 155304
_stoe_evaluation_lana_or_c1      0.035
_stoe_evaluation_lana_or_c2      0
_stoe_evaluation_lana_or_c3      0
_stoe_evaluation_lana_or_c4      0.7
_stoe_evaluation_lana_point_group 2/m
_stoe_evaluation_lana_table
;
2Theta          17.3   32.1   46.9   61.7   76.5   91.3  106.1  120.9  135.7
<Resolution>    4.38   2.69   1.92   1.49   1.23   1.08   0.97   0.89   0.84
N(total)        1061   4331   7870  10500  30802  36407  35554  29210  13548
<Redundancy>     4.8    6.1    5.8    5.4   12.2   12.2   11.1    9.4    5.8
Complet. [%%]    93.1   99.7   97.9   97.3   99.2  100.0   99.9   99.4   83.6
<I/sigma>       67.1   41.0   27.2   13.8    9.4    7.6    6.2    5.6    5.4
R(int)         0.015  0.016  0.017  0.025  0.037  0.041  0.049  0.054  0.057
;
_stoe_measurement_identifier     1
_stoe_measurement_max_exposure_per_frame '18.0 s'
_stoe_measurement_mean_exposure_per_frame '8.8 s'
_stoe_measurement_min_exposure_per_frame '1.0 s'
_stoe_measurement_total_exposure_time '9.7 h'
_stoe_measurement_total_frame_number 3944
_stoe_measurement_total_run_number 67
_stoe_measurement_tube_power     '30.0 W'