Significantly enhanced NIR emission of solid-state clusters based on Cu<sub>4</sub>Pt<sub>2</sub> triggered with volatile organic compounds.
Hu, Xue-Ning; Zhong, Xu-Hang; Zhong, Rui-Ru; Zhang, Lin-Mei; Hao, De-Bo; Xu, Qian; Wei, Hui-Zhi; Zhou, Rui; Wei, Jianyu; Liu, Kuan-Guan; Yuan, Shang-Fu; Li, Dong-Sheng; Wu, Tao; Nanoscale 17 (2025) 5829–5837; doi:10.1039/d4nr04371e

data_1573817
_publ_section_title
;
 Significantly enhanced NIR emission of solid-state clusters based on
 Cu<sub>4</sub>Pt<sub>2</sub> triggered with volatile organic compounds.
;
_journal_issue                   10
_journal_name_full               Nanoscale
_journal_page_first              5829
_journal_page_last               5837
_journal_paper_doi               10.1039/d4nr04371e
_journal_volume                  17
_journal_year                    2025
_chemical_formula_moiety         'C128 H96 Cu4 N8 P4 Pt2, 2(C H2 Cl2), 2(F6 P)'
_chemical_formula_sum            'C130 H100 Cl4 Cu4 F12 N8 P6 Pt2'
_chemical_formula_weight         2974.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-06-19
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.16 svn.ra9532c28 for OlexSys, GUI svn.r6427)
;
_audit_update_record
;
2024-06-25 deposited with the CCDC.	2024-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.752(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.4294(3)
_cell_length_b                   24.0473(4)
_cell_length_c                   18.0186(4)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    99.96(18)
_cell_measurement_theta_max      75.4290
_cell_measurement_theta_min      3.8490
_cell_volume                     6245.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.96(18)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.969
_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    -37.00  39.00   0.50    0.50    --   -2.20  82.00  60.00  152
  2  \w    -32.00  40.00   0.50    0.50    --    2.20  82.00 -60.00  144
  3  \w     20.00 125.00   0.50    3.00    --  106.30 -57.00-120.00  210
  4  \w     80.00 152.00   0.50    3.00    --  106.30  57.00  30.00  144
  5  \w     17.00 137.00   0.50    3.00    --  106.30 -82.00-120.00  240
  6  \w     21.00  71.00   0.50    3.00    --  106.30 -19.00 -30.00  100
  7  \w     74.00 139.00   0.50    3.00    --  106.30 -19.00 -30.00  130
  8  \w     96.00 177.00   0.50    3.00    --  106.30  57.00 120.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0932530000
_diffrn_orient_matrix_UB_12      0.0311059000
_diffrn_orient_matrix_UB_13      0.0014675000
_diffrn_orient_matrix_UB_21      -0.0520486000
_diffrn_orient_matrix_UB_22      -0.0545342000
_diffrn_orient_matrix_UB_23      -0.0186011000
_diffrn_orient_matrix_UB_31      -0.0047260000
_diffrn_orient_matrix_UB_32      -0.0126814000
_diffrn_orient_matrix_UB_33      0.0835476000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21366
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        62.498
_diffrn_reflns_theta_max         62.498
_diffrn_reflns_theta_min         3.575
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.919
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'reddish violet'
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       block
_exptl_crystal_F_000             2948
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         5.302
_refine_diff_density_min         -1.769
_refine_diff_density_rms         0.333
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         9663
_refine_ls_number_restraints     258
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.1151
_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^)+(0.0973P)^2^+358.6813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2978
_refine_ls_wR_factor_ref         0.3013
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8611
_reflns_number_total             9663
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nr04371e2.cif
_cod_data_source_block           p
_cod_depositor_comments          'Adding full bibliography for 1573817.cif.'
_cod_database_code               1573817
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C11 H10 N O'
_shelx_estimated_absorpt_t_max   0.444
_shelx_estimated_absorpt_t_min   0.338
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
P3 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
N3 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8
\\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15: within 2A
with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
C16 \\sim C17 \\sim C18: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
C121 \\sim C122 \\sim C123 \\sim C124 \\sim C125 \\sim C126: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
N1 \\sim C131 \\sim C132 \\sim C133 \\sim C134 \\sim C135: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
N4 \\sim C19 \\sim C24 \\sim C25 \\sim C30: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
3. Others
 Fixed Sof: Cl1S(0.5) Cl2S(0.5) C1S(0.5) H1SA(0.5) H1SB(0.5) Cl3S(0.5)
 Cl4S(0.5) C2S(0.5) H2SA(0.5) H2SB(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C18(H18A,H18B), C1S(H1SA,H1SB), C2S(H2SA,H2SB)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14),
 C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27), C28(H28), C29(H29),
  C112(H112), C113(H113), C114(H114), C115(H115), C116(H116), C122(H122),
 C123(H123), C124(H124), C125(H125), C126(H126), C132(H132), C133(H133),
 C134(H134), C135(H135), C212(H212), C213(H213), C214(H214), C215(H215),
 C216(H216), C222(H222), C223(H223), C224(H224), C225(H225), C226(H226),
 C232(H232), C233(H233), C234(H234), C235(H235)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              30542
_shelx_fab_checksum              15577
_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 1.555
_oxdiff_exptl_absorpt_empirical_full_min 0.702