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_7129484
_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_sum            'C164 H142 Au8 P8'
_chemical_formula_weight         3936.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-11-16 deposited with the CCDC.	2021-12-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.922(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.4379(19)
_cell_length_b                   17.5485(14)
_cell_length_c                   39.122(3)
_cell_measurement_reflns_used    9118
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.35
_cell_measurement_theta_min      4.50
_cell_volume                     16353(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            157524
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         58.999
_diffrn_reflns_theta_min         2.774
_exptl_absorpt_coefficient_mu    9.740
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_description       block
_exptl_crystal_F_000             7512
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         4.474
_refine_diff_density_min         -3.295
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1748
_refine_ls_number_reflns         35702
_refine_ls_number_restraints     279
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0843P)^2^+139.7594P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1669
_reflns_Friedel_coverage         0.000
_reflns_number_gt                30456
_reflns_number_total             35702
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc06467c2.cif
_cod_data_source_block           platon_sq
_cod_original_cell_volume        16352(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7129484
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.234
_shelx_estimated_absorpt_t_max   0.388
_shelx_res_checksum              39825
_shelx_hkl_checksum              1988
_shelx_fab_checksum              16720