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_7129485
_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         'C160 H156 Au8 B2 P8'
_chemical_formula_sum            'C160 H156 Au8 B2 P8'
_chemical_formula_weight         3923.95
_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
_atom_sites_solution_primary     dual
_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                 113.934(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.632(2)
_cell_length_b                   19.298(2)
_cell_length_c                   24.055(2)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.427
_cell_measurement_theta_min      2.305
_cell_volume                     9178.4(15)
_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)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1911
_diffrn_reflns_av_unetI/netI     0.1469
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            136144
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.783
_diffrn_reflns_theta_min         2.305
_exptl_absorpt_coefficient_mu    6.477
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1405 before and 0.0825 after correction. The Ratio of minimum to maximum transmission is 0.5701. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       block
_exptl_crystal_F_000             3756
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         6.298
_refine_diff_density_min         -2.762
_refine_diff_density_rms         0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         21265
_refine_ls_number_restraints     1290
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.2594
_refine_ls_R_factor_gt           0.1270
_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^)+(0.0950P)^2^+771.3405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2950
_refine_ls_wR_factor_ref         0.3929
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8886
_reflns_number_total             21265
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc06467c2.cif
_cod_data_source_block           luhj20190522c_0m_sq
_cod_original_cell_volume        9178.3(17)
_cod_database_code               7129485
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.660
_shelx_estimated_absorpt_t_min   0.464
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,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:
 C1(H1A,H1B), C9(H9A,H9B), C10(H10A,H10B), C23(H23A,H23B), C24(H24A,H24B),
 C43(H43A,H43B)
4.b Me refined with riding coordinates:
 C77(H77A,H77B,H77C)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34),
 C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44),
  C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52),
 C53(H53), C55(H55), C58(H58), C59(H59), C61(H61), C62(H62), C65(H65), C67(H67),
  C71(H71), C73(H73)
4.d Fitted hexagon refined as free rotating group:
 C3(C4,C5,C6,C7,C8), C11(C12,C13,C14,C15,C16), C17(C18,C19,C20,C21,C22),
 C25(C26,C27,C28,C29,C30), C31(C32,C33,C34,C35,C36), C37(C38,C39,C40,C41,C42),
 C44(C45,C46,C47,C48,C49), C50(C51,C52,C53,C54,C55), C57(C58,C59,C60,C61,C62),
 C63(C64,C65,C66,C67,C68), C70(C71,C72,C73,C74,C75)
4.e Idealised Me refined as rotating group:
 C69(H69A,H69B,H69C), C76(H76A,H76B,H76C), C78(H78A,H78B,H78C), C79(H79A,H79B,
 H79C), C80(H80A,H80B,H80C)
;
_shelx_res_checksum              75856
_shelx_hkl_checksum              27428
_shelx_fab_checksum              9450
_olex2_submission_special_instructions 'No special instructions were received'