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_7716894
_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         'C78 H72 Cu9 O12 P3 S6'
_chemical_formula_sum            'C78 H72 Cu9 O12 P3 S6'
_chemical_formula_weight         2058.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-24
_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                 100.8800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.04350(10)
_cell_length_b                   18.48760(10)
_cell_length_c                   22.3002(2)
_cell_measurement_reflns_used    18301
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.8360
_cell_measurement_theta_min      3.1090
_cell_volume                     7710.07(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_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                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.957
_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    122.00 155.00   0.50    0.50    --  108.67  96.00  -0.00   66
  2  \w     83.00 114.00   0.50    0.50    --  108.67  30.00  90.00   62
  3  \w    138.00 178.00   0.50    0.50    --  108.67  30.00  90.00   80
  4  \w    104.00 153.00   0.50    0.50    --  108.67 111.00-150.00   98
  5  \w    -61.00 -23.00   0.50    0.50    --  -99.00  61.00-150.00   76
  6  \w    -58.00 -33.00   0.50    0.50    --  -99.00  61.00-180.00   50
  7  \w    -49.00 -22.00   0.50    0.50    --  -99.00  45.00-150.00   54
  8  \w    -49.00 -20.00   0.50    0.50    --  -99.00  45.00 -90.00   58
  9  \w    -57.00 -31.00   0.50    0.50    --  -99.00  61.00 -30.00   52
 10  \w    -49.00 -22.00   0.50    0.50    --  -99.00  45.00 -60.00   54
 11  \w    -48.00 -18.00   0.50    0.50    --  -99.00  45.00 -30.00   60
 12  \w    -63.00 -35.00   0.50    0.50    --  -99.00  61.00   0.00   56
 13  \w    -45.00 -18.00   0.50    0.50    --  -99.00  45.00   0.00   54
 14  \w    -47.00 -18.00   0.50    0.50    --  -99.00  45.00  30.00   58
 15  \w    -46.00 -21.00   0.50    0.50    --  -99.00  45.00  90.00   50
 16  \w    -48.00 -18.00   0.50    0.50    --  -99.00  45.00 150.00   60
 17  \w    -49.00 -19.00   0.50    0.50    --  -99.00  45.00 120.00   60
 18  \w    -19.00  20.00   0.50    0.20    --  -36.20  96.00  -0.00   78
 19  \w    -52.00 -26.00   0.50    0.20    --  -36.20  96.00  -0.00   52
 20  \w   -101.00 -43.00   0.50    0.50    --  -99.00  96.00  -0.00  116
 21  \w   -151.00 -87.00   0.50    0.50    --  -99.00 -96.00-109.00  128
 22  \w      5.00  33.00   0.50    0.20    --  -36.20  19.00 -30.00   56
 23  \w    -20.00  44.00   0.50    0.20    --  -36.20  19.00 -60.00  128
 24  \w    -10.00  45.00   0.50    0.20    --  -36.20  19.00-180.00  110
 25  \w    -23.00  83.00   0.50    0.20    --   36.20 -96.00-109.00  212
 26  \w     45.00 102.00   0.50    0.50    --  108.67 -96.00-109.00  114
 27  \w     35.00  93.00   0.50    0.50    --  108.67 -77.00 -90.00  116
 28  \w     36.00  68.00   0.50    0.50    --  108.67 -61.00 -90.00   64
 29  \w     47.00  72.00   0.50    0.50    --  108.67 -61.00 -60.00   50
 30  \w     35.00  68.00   0.50    0.50    --  108.67 -61.00-120.00   66
 31  \w     37.00  68.00   0.50    0.50    --  108.67 -61.00  30.00   62
 32  \w     38.00  71.00   0.50    0.50    --  108.67 -61.00  60.00   66
 33  \w     34.00  65.00   0.50    0.50    --  108.67 -61.00  90.00   62
 34  \w     40.00  65.00   0.50    0.50    --  108.67 -61.00 120.00   50
 35  \w    -41.00   5.00   0.50    0.20    --   36.20 -57.00  30.00   92
 36  \w     31.00  66.00   0.50    0.20    --   36.20 -57.00  30.00   70
;
_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      0.0614163000
_diffrn_orient_matrix_UB_12      0.0452675000
_diffrn_orient_matrix_UB_13      0.0366320000
_diffrn_orient_matrix_UB_21      0.0203258000
_diffrn_orient_matrix_UB_22      -0.0636214000
_diffrn_orient_matrix_UB_23      0.0444644000
_diffrn_orient_matrix_UB_31      0.0510010000
_diffrn_orient_matrix_UB_32      -0.0291256000
_diffrn_orient_matrix_UB_33      -0.0403626000
_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  0.0155
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24413
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.116
_diffrn_reflns_theta_min         3.128
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.261
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
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    1.773
_exptl_crystal_description       block
_exptl_crystal_F_000             4152
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.000013(2)
_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   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         7373
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0218
_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^)+(0.0287P)^2^+14.1972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0581
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7030
_reflns_number_total             7373
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02060j2.cif
_cod_data_source_block           xl-3-1117-i-kouyi1-4_auto
_cod_depositor_comments
'Adding full bibliography for 7716894--7716895.cif.'
_cod_database_code               7716894
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Cu C1 S'
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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. Uiso/Uaniso restraints and constraints
Uanis(C01I) \\sim Ueq, Uanis(C01J) \\sim Ueq, Uanis(C01H) \\sim Ueq,
Uanis(C018) \\sim Ueq, Uanis(C00J) \\sim Ueq, Uanis(C01F) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 C01I, C01J, C01H, C018, C00J, C01F
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00N(H00N), C00R(H00R), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C013(H013), C014(H014), C015(H015), C016(H016), C018(H018),
 C019(H019), C01A(H01D), C01C(H01H), C01D(H01I), C01E(H01J), C01F(H01K),
 C01H(H01O), C01I(H01P), C01J(H01Q)
4.b Idealised Me refined as rotating group:
 C017(H01A,H01B,H01C), C01B(H01E,H01F,H01G), C01G(H01L,H01M,H01N)
;
_shelx_res_checksum              1594
_shelx_hkl_checksum              68334
_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 1.320
_oxdiff_exptl_absorpt_empirical_full_min 0.855