Ligand effects in photoluminescence of copper nanoclusters.
Du, Peiling; Sachurilatu, ?; Jiang, Wenya; Wei, Jianyu; Li, Simin; Shen, Hui; Dalton transactions (Cambridge, England : 2003) 53 (2024) 15190–15197; doi:10.1039/d4dt02060j

data_7716895
_publ_section_title
;
 Ligand effects in photoluminescence of copper nanoclusters.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15190
_journal_page_last               15197
_journal_paper_doi               10.1039/d4dt02060j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C72 H60 Cu9 O6 P3 Se6'
_chemical_formula_sum            'C72 H60 Cu9 O6 P3 Se6'
_chemical_formula_weight         2159.73
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-05-25 deposited with the CCDC.	2024-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   17.8552(3)
_cell_length_b                   17.8552(3)
_cell_length_c                   39.8409(10)
_cell_measurement_reflns_used    7335
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      64.8600
_cell_measurement_theta_min      4.9310
_cell_volume                     10999.9(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4741
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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    -60.00  34.00   1.00    1.00    --  -41.13  37.00-180.00   94
  2  \w   -116.00 -20.00   1.00    1.00    --  -41.13 -47.00  17.00   96
  3  \w    -86.00  -6.00   1.00    1.00    --  -41.13 125.00-120.00   80
  4  \w    107.00 168.00   1.00    2.50    --   89.60  77.00   0.00   61
  5  \w    136.00 167.00   1.00    2.50    --   89.60  30.00 -60.00   31
  6  \w     82.00 110.00   1.00    2.50    --   89.60-125.00  30.00   28
  7  \w     67.00 116.00   1.00    2.50    --   89.60  30.00 -60.00   49
  8  \w     52.00 108.00   1.00    2.50    --   89.60-125.00 -60.00   56
  9  \w    104.00 162.00   1.00    2.50    --   89.60  77.00 150.00   58
 10  \w    114.00 159.00   1.00    2.50    --   89.60 125.00-180.00   45
 11  \w    103.00 155.00   1.00    2.50    --   89.60  77.00  90.00   52
 12  \w     28.00  54.00   1.00    2.50    --   89.60-125.00  30.00   26
 13  \w      8.00  76.00   1.00    2.50    --   89.60 -94.00-150.00   68
 14  \w    103.00 144.00   1.00    2.50    --   89.60  77.00-150.00   41
 15  \w     69.00  96.00   1.00    2.50    --   89.60-125.00 120.00   27
 16  \w     68.00 113.00   1.00    2.50    --   89.60-125.00-180.00   45
 17  \w     15.00 110.00   1.00    2.50    --   89.60 -45.00  60.00   95
 18  \w     31.00 120.00   1.00    2.50    --   89.60 -61.00 -90.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0285516000
_diffrn_orient_matrix_UB_12      0.0683349000
_diffrn_orient_matrix_UB_13      0.0007716000
_diffrn_orient_matrix_UB_21      -0.0781976000
_diffrn_orient_matrix_UB_22      -0.0584145000
_diffrn_orient_matrix_UB_23      -0.0223714000
_diffrn_orient_matrix_UB_31      -0.0547631000
_diffrn_orient_matrix_UB_32      -0.0429283000
_diffrn_orient_matrix_UB_33      0.0315373000
_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  0.0660
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            23097
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        64.814
_diffrn_reflns_theta_max         64.814
_diffrn_reflns_theta_min         3.619
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.211
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light orange'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_description       block
_exptl_crystal_F_000             6300
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
 Flack x determined using 1410 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3921
_refine_ls_number_restraints     323
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0457P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0828
_reflns_Friedel_coverage         0.888
_reflns_Friedel_fraction_full    0.890
_reflns_Friedel_fraction_max     0.890
_reflns_number_gt                3461
_reflns_number_total             3921
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02060j2.cif
_cod_data_source_block           xl-3-1117-i-ri-4-orange-yellow_auto
_cod_depositor_comments
'Adding full bibliography for 7716894--7716895.cif.'
_cod_original_cell_volume        10999.9(5)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               7716895
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Cu S C'
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_olex2_refinement_description
;
1. Restrained distances
 C00I-Se02
 1.96 with sigma of 0.01
 C00B-Se01
 1.96 with sigma of 0.01
2. Restrained planarity
 Se01, C00B, C00E, C00H, C00G, C00Q, C00K
 with sigma of 0.1
 Se02, C00I, C00U, C00S, C00R, C00P, C00M
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(C00U) \\sim Ueq, Uanis(C00S) \\sim Ueq, Uanis(C00R) \\sim Ueq,
Uanis(C00P) \\sim Ueq, Uanis(C00M) \\sim Ueq, Uanis(C00I) \\sim Ueq,
Uanis(Se02) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C00G) \\sim Ueq, Uanis(C00H) \\sim Ueq, Uanis(C00E) \\sim Ueq,
Uanis(C00B) \\sim Ueq, Uanis(C00K) \\sim Ueq, Uanis(C00Q) \\sim Ueq,
Uanis(Se01) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C00C) \\sim Ueq, Uanis(C00F) \\sim Ueq, Uanis(C00X) \\sim Ueq,
Uanis(C00Y) \\sim Ueq, Uanis(C00T) \\sim Ueq, Uanis(C00J) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(C00N) \\sim Ueq, Uanis(C00D) \\sim Ueq, Uanis(C00L) \\sim Ueq,
Uanis(C00V) \\sim Ueq, Uanis(C00W) \\sim Ueq, Uanis(C00O) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 Se02, C00I, C00U, C00S, C00R, C00P, C00M
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C00G, C00H, C00E, C00B, C00K, C00Q, Se01
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C00Y, C00X, C00F, C00C, C00T, C00J
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C00D, C00N, C00O, C00W, C00L, C00V
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5.a Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Y(H00Y)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              19172
_shelx_hkl_checksum              98542
_shelx_fab_checksum              3449
_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 1.695
_oxdiff_exptl_absorpt_empirical_full_min 0.797