Synthesis and enantioseparation of chiral Au13 nanoclusters protected by bis-N-heterocyclic carbene ligands
Yi, Hong; Crudden, Cathleen; Nambo, Masakazu; Aramaki, Yoshitaka; Veinot, Alex J.; Ooi, Takashi; Levchenko, Tetyana I.; Osten, Kimberly M.; Chemical Science  (2021) –; doi:10.1039/D1SC03076K

data_1563903
_publ_section_title
;
 Synthesis and enantioseparation of chiral Au13 nanoclusters protected by
 bis-N-heterocyclic carbene ligands
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC03076K
_journal_year                    2021
_chemical_formula_moiety         'C180 H150 Au13 Cl2 N20, 3(Cl)'
_chemical_formula_sum            'C180 H150 Au13 Cl5 N20'
_chemical_formula_weight         5331.01
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           "'manual editing of SHELXL-2018/3 template"
_audit_update_record
;
2021-04-03 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.830(4)
_cell_length_b                   28.509(3)
_cell_length_c                   19.234(2)
_cell_measurement_reflns_used    23528
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     18550(4)
_computing_cell_refinement
'CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)'
_computing_data_reduction
'CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)'
_computing_structure_refinement
; SHELXL-2018/3 (Sheldrick, 2018).G. M. Sheldrick, Acta Cryst. 2008,
  A64, 112--122.
;
_computing_structure_solution
; SHELXT-2018/2 (Sheldrick, 2018). G. M. Sheldrick, Acta Cryst. 2015, A71,
  3-8.
;
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            181504
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         3.073
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    10.360
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_description       chip
_exptl_crystal_F_000             9928
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.689
_refine_diff_density_min         -1.681
_refine_diff_density_rms         0.270
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.035(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1649
_refine_ls_number_reflns         41330
_refine_ls_number_restraints     2009
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0488
_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^)+(0.0252P)^2^+290.2793P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1193
_reflns_Friedel_coverage         0.900
_reflns_Friedel_fraction_full    0.950
_reflns_Friedel_fraction_max     0.949
_reflns_number_gt                31152
_reflns_number_total             41330
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc03076k2.cif
_cod_data_source_block           au_a_x_sq
_cod_database_code               1563903
_shelx_res_checksum              73487
_shelx_hkl_checksum              13030
_shelx_fab_checksum              40691