Photoluminescence enhancement by controllable aggregation and polymerization of octanuclear gold clusters.
Yang, Biao; Wu, Han; Zhao, Liang; Chemical communications (Cambridge, England) 57 (2021) 5770–5773; doi:10.1039/d1cc01162f

data_7128318
_publ_section_title
;
 Photoluminescence enhancement by controllable aggregation and
 polymerization of octanuclear gold clusters.
;
_journal_issue                   47
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5770
_journal_page_last               5773
_journal_paper_doi               10.1039/d1cc01162f
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C164 H144 Au8 N2 P8'
_chemical_formula_sum            'C164 H144 Au8 N2 P8'
_chemical_formula_weight         3966.30
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-03 deposited with the CCDC.	2021-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.453(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.7088(7)
_cell_length_b                   16.0003(7)
_cell_length_c                   26.2937(12)
_cell_measurement_reflns_used    6801
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      71.5020
_cell_measurement_theta_min      4.2910
_cell_volume                     7835.3(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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    -99.00 -72.00   1.00    7.50    --  -40.56-149.00 120.00   27
  2  \w   -115.00 -22.00   1.00    7.50    --  -40.56 -38.00 -30.00   93
  3  \w    -69.00  30.00   1.00    7.50    --  -40.56  19.00 150.00   99
  4  \w     30.00 113.00   1.00   31.50    --  100.91 -45.00-180.00   83
  5  \w     23.00 110.00   1.00   31.50    --  100.91 -95.00 120.00   87
  6  \w     61.00 178.00   1.00   31.50    --  100.91  15.00   0.00  117
  7  \w    100.00 174.00   1.00   31.50    --  100.91 125.00-180.00   74
  8  \w     77.00 112.00   1.00   31.50    --  100.91 -77.00  60.00   35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0359932000
_diffrn_orient_matrix_UB_12      -0.0284025000
_diffrn_orient_matrix_UB_13      0.0474228000
_diffrn_orient_matrix_UB_21      -0.0677990000
_diffrn_orient_matrix_UB_22      -0.0248453000
_diffrn_orient_matrix_UB_23      -0.0343921000
_diffrn_orient_matrix_UB_31      0.0307255000
_diffrn_orient_matrix_UB_32      -0.0886677000
_diffrn_orient_matrix_UB_33      -0.0054097000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.1031
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            25710
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        65.084
_diffrn_reflns_theta_max         65.084
_diffrn_reflns_theta_min         3.642
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.841
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3788
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.315
_refine_diff_density_min         -2.527
_refine_diff_density_rms         0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         13109
_refine_ls_number_restraints     1907
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.2187
_refine_ls_R_factor_gt           0.1457
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0325P)^2^+1063.1575P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2994
_refine_ls_wR_factor_ref         0.3487
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7459
_reflns_number_total             13109
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc01162f2.cif
_cod_data_source_block           20190403
_cod_depositor_comments
'Adding full bibliography for 7128318--7128319.cif.'
_cod_database_code               7128318
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N Au P'
_shelx_estimated_absorpt_t_max   0.756
_shelx_estimated_absorpt_t_min   0.383
_reflns_odcompleteness_completeness 97.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2. Restrained distances
 C028-C00S = C01M-C00S = C01X-C01H = C2-C01H
 1.47 with sigma of 0.01
 C01H-C00S
 1.34 with sigma of 0.01
 C011-C00V = C00V-C00I = C00Z-C00E = C00T-C00E
 1.54 with sigma of 0.01
 C38-C20
 1.46 with sigma of 0.01
 C38-C23
 1.2 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C00D \\sim C00F \\sim C01T \\sim C01U \\sim C017 \\sim C00R \\sim C00E \\sim
C00I \\sim C00K \\sim C018 \\sim C02B \\sim C00N \\sim C01O \\sim C7 \\sim C00L
\\sim C00P \\sim C021 \\sim C25 \\sim C02J \\sim C26 \\sim C00S \\sim C00T
\\sim C00V \\sim C00Y \\sim C5 \\sim C01Z \\sim C43 \\sim C49 \\sim C48 \\sim
C00Z \\sim C011 \\sim C015 \\sim C00X \\sim C32 \\sim C02C \\sim C01J \\sim
C01P \\sim C01C \\sim C00M \\sim C01A \\sim C02H \\sim C022 \\sim C016 \\sim
C01H \\sim C01M \\sim C02G \\sim C01B \\sim C01K \\sim C027 \\sim C01I \\sim
C01X \\sim C01R \\sim C27 \\sim C02K \\sim C34 \\sim C01S \\sim C024 \\sim C01F
\\sim C02N \\sim C33 \\sim C026 \\sim C020 \\sim C18 \\sim C24 \\sim C1 \\sim
C4 \\sim C39 \\sim C31 \\sim C2 \\sim C01Y \\sim C3 \\sim C37 \\sim C6 \\sim
C28 \\sim C20 \\sim C00W \\sim C028 \\sim C029 \\sim C02M \\sim C013 \\sim C23
\\sim C38 \\sim N01D: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
4.a Rotating group:
 N01D(H01D,H01E)
4.b Secondary CH2 refined with riding coordinates:
 C00E(H00A,H00B), C00I(H00C,H00D), C00T(H00E,H00G), C00V(H00H,H00I), C00Z(H00J,
 H00K), C011(H01A,H01B)
4.c Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C01T(H01T), C01U(H01U), C017(H017), C00R(H00R), C018(H018),
 C02B(H02B), C00N(H00N), C01O(H01O), C7(H7), C00P(H00P), C021(H021), C25(H25),
 C02J(H02J), C26(H26), C5(H5), C01Z(H01Z), C43(H43), C49(H49), C48(H48),
 C00X(H00X), C32(H32), C02C(H02C), C01J(H01J), C01P(H01P), C00M(H00M),
 C01A(H01C), C02H(H02H), C022(H022), C016(H016), C02G(H02G), C01B(H01F),
 C01K(H01K), C027(H027), C01I(H01I), C01R(H01R), C27(H27), C02K(H02K), C34(H34),
  C01S(H01S), C01F(H01G), C02N(H02N), C33(H33), C026(H026), C020(H020),
 C24(H24), C1(H1), C4(H4), C39(H39), C31(H31), C01Y(H01Y), C3(H3), C37(H37),
 C6(H6), C28(H28), C00W(H00W), C029(H029), C02M(H02M)
4.d Fitted hexagon refined as free rotating group:
 C00D(C00F,C01T,C01U,C017,C00R), C00K(C018,C02B,C00N,C01O,C7), C00L(C00P,C021,
 C25,C02J,C26), C00Y(C5,C01Z,C43,C49,C48), C015(C00X,C32,C02C,C01J,C01P),
 C01C(C00M,C01A,C02H,C022,C016), C01M(C02G,C01B,C01K,C027,C01I), C01X(C01R,C27,
 C02K,C34,C01S), C024(C01F,C02N,C33,C026,C020), C18(C24,C1,C4,C39,C31), C2(C01Y,
 C3,C37,C6,C28), C20(C00W,C028,C029,C02M,C013)
;
_shelx_res_checksum              47904
_shelx_fab_checksum              22973
_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 2.082
_oxdiff_exptl_absorpt_empirical_full_min 0.557