Distinct structure assembly driven by metal-ligand binding in Au<sub>23</sub> nanoclusters and its relation to photocatalysis.
Li, Shuohao; Sun, Yongnan; Wu, Chenyang; Hu, Weigang; Li, Wei; Liu, Xu; Chen, Mingyang; Zhu, Yan; Chemical communications (Cambridge, England) 57 (2021) 2176–2179; doi:10.1039/d0cc08327e

data_7127865
_publ_section_title
;
 Distinct structure assembly driven by metal-ligand binding in
 Au<sub>23</sub> nanoclusters and its relation to photocatalysis.
;
_journal_issue                   17
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2176
_journal_page_last               2179
_journal_paper_doi               10.1039/d0cc08327e
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C190 H151 Au23 N4 O4 P9 S4'
_chemical_formula_weight         7491.34
_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_method           SHELXL-2018/3
_audit_update_record
;
2020-12-23 deposited with the CCDC.	2021-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                68.697(4)
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_cell_angle_gamma                90.004(4)
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_cell_measurement_reflns_used    9876
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      2.22
_cell_volume                     21111(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.2268
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       41
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_diffrn_reflns_point_group_measured_fraction_full 0.971
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_min         1.911
_exptl_absorpt_coefficient_mu    16.064
_exptl_crystal_density_diffrn    2.357
_exptl_crystal_description       block
_exptl_crystal_F_000             13468
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.427
_refine_diff_density_min         -3.628
_refine_diff_density_rms         0.432
_refine_ls_extinction_coef       0.000068(5)
_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   1.192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4200
_refine_ls_number_reflns         111961
_refine_ls_number_restraints     118490
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.2035
_refine_ls_R_factor_gt           0.0898
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+42.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2216
_refine_ls_wR_factor_ref         0.2451
_reflns_Friedel_coverage         0.000
_reflns_number_gt                43778
_reflns_number_total             111961
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc08327e2.cif
_cod_data_source_block           zhuyan_lsh_0m_5_sq
_cod_depositor_comments          'Adding full bibliography for 7127865.cif.'
_cod_database_code               7127865
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              81096
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