Multinuclear Cu <sub><i>n</i></sub> S <sub><i>m</i></sub> clusters encapsulated by aromatic micelles as aqueous red-to-NIR phosphorescent ink.
Toyama, Kazuki; Tanaka, Yuya; Yoshizawa, Michito; Chemical science 16 (2025) 16751–16756; doi:10.1039/d5sc04122h

data_1575310
_publ_section_title
;
 Multinuclear Cu <sub><i>n</i></sub> S <sub><i>m</i></sub> clusters
 encapsulated by aromatic micelles as aqueous red-to-NIR phosphorescent
 ink.
;
_journal_issue                   36
_journal_name_full               'Chemical science'
_journal_page_first              16751
_journal_page_last               16756
_journal_paper_doi               10.1039/d5sc04122h
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C36 H36 Cu6 N6 S6'
_chemical_formula_sum            'C36 H36 Cu6 N6 S6'
_chemical_formula_weight         1126.31
_chemical_name_systematic        1a
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-01-30
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-01-30 deposited with the CCDC.	2025-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   12.5474(2)
_cell_length_b                   12.5474(2)
_cell_length_c                   21.7649(3)
_cell_measurement_reflns_used    8113
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      76.3490
_cell_measurement_theta_min      4.4930
_cell_volume                     2967.53(8)
_computing_cell_refinement       'CrysAlisPro 1.171.43.107a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.107a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.107a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.976
_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     31.00  63.00   0.50    0.05    --  102.75 -51.00 140.00   64
  2  \w     31.00 115.00   0.50    0.05    --  102.75  -3.00 -80.00  168
  3  \w     94.00 174.00   0.50    0.05    --  102.75  45.00  60.00  160
  4  \w     55.00 157.00   0.50    0.05    --  102.75 162.00-134.00  204
  5  \w     55.00 157.00   0.50    0.05    --  102.75 162.00-134.00  204
  6  \w    -24.00  26.00   0.50    0.05    --  -47.66  19.00   0.00  100
  7  \w    -24.00  26.00   0.50    0.05    --  -47.66  19.00 -60.00  100
  8  \w    -24.00  26.00   0.50    0.05    --  -47.66  19.00 -90.00  100
  9  \w    -66.00 -31.00   0.50    0.05    -- -102.75  61.00 -30.00   70
 10  \w    -66.00 -31.00   0.50    0.05    -- -102.75  61.00 -60.00   70
 11  \w    -66.00 -31.00   0.50    0.05    -- -102.75  61.00-120.00   70
 12  \w   -175.00 -94.00   0.50    0.05    -- -102.75 -15.00-150.00  162
 13  \w   -175.00 -94.00   0.50    0.05    -- -102.75 -15.00-150.00  162
 14  \w   -119.00 -67.00   0.50    0.05    --  -47.66-137.00 -89.00  104
;
_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      0.0444759000
_diffrn_orient_matrix_UB_12      -0.0742210000
_diffrn_orient_matrix_UB_13      -0.0377253000
_diffrn_orient_matrix_UB_21      0.0254723000
_diffrn_orient_matrix_UB_22      -0.0489984000
_diffrn_orient_matrix_UB_23      0.0598858000
_diffrn_orient_matrix_UB_31      -0.1320578000
_diffrn_orient_matrix_UB_32      -0.1105474000
_diffrn_orient_matrix_UB_33      -0.0012011000
_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  0.0268
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6369
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.279
_diffrn_reflns_theta_min         5.754
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.767
_exptl_absorpt_correction_T_max  0.323
_exptl_absorpt_correction_T_min  0.258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.107a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             1692
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.522
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.225
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0505
_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^)+(0.0552P)^2^+40.2249P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1364
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1344
_reflns_number_total             1354
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc04122h2.cif
_cod_data_source_block           1a
_cod_depositor_comments
'Adding full bibliography for 1575310--1575311.cif.'
_cod_original_cell_volume        2967.53(10)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               1575310
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         CuSNCH
_shelx_estimated_absorpt_t_max   0.345
_shelx_estimated_absorpt_t_min   0.345
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C3(H3)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_shelx_res_checksum              47263
_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 1.637
_oxdiff_exptl_absorpt_empirical_full_min 0.715