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_7128319
_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         '2(C62 H58 Au4 N P4)'
_chemical_formula_sum            'C124 H116 Au8 N2 P8'
_chemical_formula_weight         3457.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_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                88.8290(10)
_cell_angle_beta                 71.6330(10)
_cell_angle_gamma                70.7100(10)
_cell_formula_units_Z            2
_cell_length_a                   17.5317(3)
_cell_length_b                   19.3738(3)
_cell_length_c                   20.9396(3)
_cell_measurement_reflns_used    42828
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      73.6960
_cell_measurement_theta_min      4.1620
_cell_volume                     6343.14(18)
_computing_cell_refinement       'CrysAlisPro 1.171.39.22a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.22a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.22a (Rigaku OD, 2015)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.966
_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     35.00  87.00   0.50    0.50    --    0.00  37.00-180.00  104
  2  \w    -88.00 -38.00   0.50    0.50    --    0.00 -19.00-120.00  100
  3  \w    -55.00 -29.00   0.50    0.50    --    0.00 -37.00 -60.00   52
  4  \w    -16.00  88.00   0.50    0.50    --    0.00  37.00 -90.00  208
  5  \w    -16.00  31.00   0.50    0.50    --    0.00  37.00-180.00   94
  6  \w    -31.00  17.00   0.50    0.50    --    0.00 -19.00-120.00   96
  7  \w     30.00  86.00   0.50    0.50    --    0.00  82.00 120.00  112
  8  \w    -65.00 -10.00   0.50    0.50    --    0.00 -57.00  30.00  110
  9  \w      8.00 102.00   0.50    5.00    --   94.60 -61.00 150.00  188
 10  \w     85.00 110.00   0.50    5.00    --   94.60 -82.00 -30.00   50
 11  \w     77.00 154.00   0.50    5.00    --   94.60  40.00 -47.83  154
 12  \w     16.00 109.00   0.50    5.00    --   94.60 -61.00 -60.00  186
 13  \w     72.00 125.00   0.50    5.00    --   94.60 -82.00-180.00  106
 14  \w      5.00  50.00   0.50    5.00    --   94.60 -77.00 120.00   90
 15  \w     79.00 135.00   0.50    5.00    --   94.60  30.00 -90.00  112
 16  \w     80.00 106.00   0.50    5.00    --   94.60 -82.00   0.00   52
 17  \w     74.00  99.00   0.50    5.00    --   94.60 -82.00-150.00   50
 18  \w     24.00  50.00   0.50    5.00    --   94.60 -82.00   0.00   52
 19  \w     79.00 183.00   0.50    5.00    --   94.60  30.00  30.00  208
 20  \w     76.00 176.00   0.50    5.00    --   94.60  45.00 -90.00  200
 21  \w     83.00 110.00   0.50    5.00    --   94.60 -82.00  90.00   54
 22  \w     65.00 108.00   0.50    5.00    --   94.60 -82.00-120.00   86
 23  \w     21.00  48.00   0.50    5.00    --   94.60 -82.00-150.00   54
 24  \w     11.00 125.00   0.50    5.00    --   94.60 -82.00 150.00  228
 25  \w     11.00 125.00   0.50    5.00    --   94.60 -82.00  60.00  228
 26  \w     37.00 120.00   0.50    5.00    --   94.60 -82.00 -60.00  166
 27  \w     78.00 183.00   0.50    5.00    --   94.60  30.00   0.00  210
 28  \w     76.00 103.00   0.50    5.00    --   94.60 -82.00  30.00   54
 29  \w      6.00 105.00   0.50    5.00    --   94.60 -61.00  60.00  198
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0699384000
_diffrn_orient_matrix_UB_12      0.0619385000
_diffrn_orient_matrix_UB_13      -0.0175858000
_diffrn_orient_matrix_UB_21      0.0659531000
_diffrn_orient_matrix_UB_22      0.0037779000
_diffrn_orient_matrix_UB_23      -0.0677616000
_diffrn_orient_matrix_UB_31      -0.0215060000
_diffrn_orient_matrix_UB_32      -0.0575283000
_diffrn_orient_matrix_UB_33      -0.0340806000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            79302
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.065
_diffrn_reflns_theta_min         4.137
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    18.218
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.22a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_description       prism
_exptl_crystal_F_000             3252
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         5.366
_refine_diff_density_min         -4.807
_refine_diff_density_rms         0.323
_refine_ls_extinction_coef       0.000256(19)
_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   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1064
_refine_ls_number_reflns         24899
_refine_ls_number_restraints     2670
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0795
_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^)+(0.1398P)^2^+74.8190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2134
_refine_ls_wR_factor_ref         0.2265
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20380
_reflns_number_total             24899
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc01162f2.cif
_cod_data_source_block           20170624-2
_cod_depositor_comments
'Adding full bibliography for 7128318--7128319.cif.'
_cod_original_cell_volume        6343.15(18)
_cod_database_code               7128319
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C50 H50 N1 Au10 O1 Cl1 P2'
_shelx_estimated_absorpt_t_max   0.263
_shelx_estimated_absorpt_t_min   0.122
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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. Uiso/Uaniso restraints and constraints
C00H \\sim C00X \\sim C02D \\sim C02Z \\sim C02G \\sim C01H \\sim C00I \\sim
C00J \\sim C00T \\sim C01Q \\sim C033 \\sim C02L \\sim C01A \\sim C00L \\sim
C00M \\sim C01K \\sim C02I \\sim C024 \\sim C01W \\sim C00N \\sim C011 \\sim
C01P \\sim C01F \\sim C01R \\sim C01J \\sim C00O \\sim C00V \\sim C01O \\sim
C01C \\sim C022 \\sim C017 \\sim C00P \\sim C01E \\sim C02W \\sim C02J \\sim
C037 \\sim C02C \\sim C00Q \\sim C00R \\sim C02H \\sim C02Y \\sim C02F \\sim
C02S \\sim C02R \\sim C00S \\sim C00U \\sim C00W \\sim C00Y \\sim C014 \\sim
C01U \\sim C025 \\sim C02X \\sim C038 \\sim C00Z \\sim C010 \\sim C00K \\sim
C01G \\sim C027 \\sim C02Q \\sim C01I \\sim C012 \\sim C019 \\sim C02N \\sim
C25 \\sim C02A \\sim C02B \\sim C013 \\sim C015 \\sim C016 \\sim C026 \\sim
C02T \\sim C034 \\sim C035 \\sim C02M \\sim C018 \\sim C01B \\sim C01M \\sim
C021 \\sim C02O \\sim C03B \\sim C032 \\sim C030 \\sim C01N \\sim C01S \\sim
C01X \\sim C020 \\sim C031 \\sim C28 \\sim C43 \\sim C3 \\sim C1 \\sim C023
\\sim C01Z \\sim C028 \\sim C039 \\sim C42 \\sim C44 \\sim C4 \\sim C02E \\sim
C02K \\sim C01L \\sim C01T \\sim C2 \\sim C5 \\sim C36 \\sim C02P \\sim C01D
\\sim C01Y \\sim C029 \\sim C03D \\sim C036 \\sim C02U \\sim C02V \\sim C38
\\sim C35 \\sim C29 \\sim C33 \\sim C40 \\sim C03A \\sim C03C \\sim C67 \\sim
C47 \\sim C46 \\sim C03F \\sim N01V \\sim N31: within 3.8A with sigma of 0.01
and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C00I(H00A,H00B), C00Q(H00K,H00L), C00S(H00C,H00D), C00U(H00E,H00F), C00W(H00G,
 H00H), C00Z(H00I,H00J), C013(H01A,H01B), C015(H01L,H01M), C01B(H01N,H01S),
 C01N(H01T,H01V), C01S(H01X,H01Y), C023(H02E,H02K)
3.b Aromatic/amide H refined with riding coordinates:
 C00X(H00X), C02D(H02D), C02Z(H02Z), C02G(H02G), C01H(H01H), C00T(H00T),
 C01Q(H01Q), C033(H033), C02L(H02L), C01A(H01D), C00M(H00M), C01K(H01K),
 C02I(H02I), C024(H024), C01W(H01W), C011(H011), C01P(H01P), C01F(H01F),
 C01R(H01R), C01J(H01J), C00V(H00V), C01O(H01O), C01C(H01C), C022(H022),
 C017(H017), C01E(H01E), C02W(H02W), C02J(H02J), C037(H037), C02C(H02C),
 C02H(H02H), C02Y(H02Y), C02F(H02F), C02S(H02S), C02R(H02R), C014(H014),
 C01U(H01U), C025(H025), C02X(H02X), C038(H038), C00K(H00N), C01G(H01G),
 C027(H027), C02Q(H02Q), C01I(H01I), C019(H019), C02N(H02N), C25(H25),
 C02A(H02A), C02B(H02B), C026(H026), C02T(H02T), C034(H034), C035(H035),
 C021(H021), C02O(H02O), C03B(H03B), C032(H032), C030(H030), C031(H031),
 C28(H28), C43(H43), C3(H3), C1(H1), C028(H028), C039(H039), C42(H42), C44(H44),
  C4(H4), C01L(H01), C01T(H0AA), C2(H2), C5(H5), C36(H36), C01D(H1AA),
 C01Y(H2AA), C029(H029), C03D(H03D), C036(H036), C38(H38), C35(H35), C29(H29),
 C33(H33), C40(H40), C67(H67), C47(H47), C46(H46), C03F(H03F)
3.c Fitted hexagon refined as free rotating group:
 C00H(C00X,C02D,C02Z,C02G,C01H), C00J(C00T,C01Q,C033,C02L,C01A), C00L(C00M,
 C01K,C02I,C024,C01W), C00N(C011,C01P,C01F,C01R,C01J), C00O(C00V,C01O,C01C,C022,
 C017), C00P(C01E,C02W,C02J,C037,C02C), C00R(C02H,C02Y,C02F,C02S,C02R),
 C00Y(C014,C01U,C025,C02X,C038), C010(C00K,C01G,C027,C02Q,C01I), C012(C019,C02N,
 C25,C02A,C02B), C016(C026,C02T,C034,C035,C02M), C01M(C021,C02O,C03B,C032,C030),
  C020(C031,C28,C43,C3,C1), C01Z(C028,C039,C42,C44,C4), C02K(C01L,C01T,C2,C5,
 C36), C02P(C01D,C01Y,C029,C03D,C036), C02V(C38,C35,C29,C33,C40), C03A(C03C,C67,
 C47,C46,C03F)
3.d X=CH2 refined with riding coordinates:
 N01V(H01Z,H), N31(H31A,H31B)
;
_shelx_res_checksum              19473
_shelx_fab_checksum              55162
_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 4.907
_oxdiff_exptl_absorpt_empirical_full_min 0.313