Benzyl-rich ligand engineering of the photostability of atomically precise gold nanoclusters
Lu, Hui; Chen, Bin; Li, Yu; Shi, Jiye; Li, Jiang; Wang, Lihua; Luo, Shihua; Fan, Chunhai; Shen, Jianlei; Chen, Jing; Chemical Communications  (2022) –; doi:10.1039/D1CC06467C

data_7129486
_publ_section_title
;
 Benzyl-rich ligand engineering of the photostability of atomically
 precise gold nanoclusters
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06467C
_journal_year                    2022
_chemical_formula_moiety         'C148 H132 Au8 N2 P8'
_chemical_formula_sum            'C148 H132 Au8 N2 P8'
_chemical_formula_weight         3762.04
_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   geom
_audit_creation_date             2020-06-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-11-16 deposited with the CCDC.	2021-12-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.192(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.9535(19)
_cell_length_b                   19.0583(17)
_cell_length_c                   24.088(2)
_cell_measurement_reflns_used    9140
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.820
_cell_measurement_theta_min      2.262
_cell_volume                     8266.2(13)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1170
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            132508
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.954
_diffrn_reflns_theta_min         1.960
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.188
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1486 before and 0.0830 after correction. The Ratio of minimum to maximum transmission is 0.4022. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       block
_exptl_crystal_F_000             3572
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.783
_refine_diff_density_min         -2.703
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         19806
_refine_ls_number_restraints     1209
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0539P)^2^+72.9469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1539
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12410
_reflns_number_total             19806
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc06467c2.cif
_cod_data_source_block           sad_sq
_cod_database_code               7129486
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.672
_shelx_estimated_absorpt_t_min   0.479
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C28(H28A,H28B), C41(H41A,H41B), C66(H66A,H66B), C67(H67A,
 H67B), C74(H74A,H74B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C29(H29), C30(H30), C31(H31), C32(H32),
 C33(H33), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C43(H43), C44(H44),
  C45(H45), C46(H46), C47(H47), C48(H48), C50(H50), C51(H51), C52(H52),
 C53(H53), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C61(H61), C62(H62),
  C63(H63), C64(H64), C65(H65), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
4.c Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C8(C9,C10,C11,C12,C13), C15(C16,C17,C18,C19,C20), C21(C22,
 C23,C24,C25,C26), C29(C30,C31,C32,C33,C34), C35(C36,C37,C38,C39,C40), C42(C43,
 C44,C45,C46,C47), C48(C49,C50,C51,C52,C53), C54(C55,C56,C57,C58,C59), C60(C61,
 C62,C63,C64,C65), C68(C69,C70,C71,C72,C73)
;
_shelx_res_checksum              98636
_shelx_hkl_checksum              1838
_shelx_fab_checksum              55123
_olex2_submission_special_instructions 'No special instructions were received'