Ligand Effects on the Structures of [Au23L6(C≡CPh)9]2+ (L = N-Heterocyclic Carbene vs Phosphine) with Au17 Superatomic Cores
Hirano, Koto; Takano, Shinjiro; Tsukuda, Tatsuya; The Journal of Physical Chemistry C  (2021) –; doi:10.1021/acs.jpcc.1c02197

data_1562340
_publ_section_title
;
 Ligand Effects on the Structures of [Au23L6(C\\tb CPh)9]2+ (L =
 N-Heterocyclic Carbene vs Phosphine) with Au17 Superatomic Cores
;
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_paper_doi               10.1021/acs.jpcc.1c02197
_journal_year                    2021
_chemical_formula_sum            'C210 H177 Au23 F12 N12 Sb2'
_chemical_formula_weight         7870.35
_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
_cell_angle_alpha                61.645(2)
_cell_angle_beta                 89.9897(18)
_cell_angle_gamma                82.7479(16)
_cell_formula_units_Z            2
_cell_length_a                   20.1518(4)
_cell_length_b                   24.0064(4)
_cell_length_c                   25.2448(5)
_cell_measurement_reflns_used    30074
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      70.9620
_cell_measurement_theta_min      2.2150
_cell_volume                     10636.5(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku AFC11 with Pilatus200K'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0942
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            129669
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         2.113
_diffrn_source                   'Rotating anode'
_exptl_absorpt_coefficient_mu    31.602
_exptl_absorpt_correction_T_max  0.613
_exptl_absorpt_correction_T_min  0.039
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.457
_exptl_crystal_description       Blade
_exptl_crystal_F_000             7096
_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.031
_exptl_crystal_size_min          0.018
_refine_diff_density_max         2.514
_refine_diff_density_min         -4.124
_refine_diff_density_rms         0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2059
_refine_ls_number_reflns         38241
_refine_ls_number_restraints     2162
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0668
_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^)+(0.1177P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1800
_refine_ls_wR_factor_ref         0.1955
_reflns_Friedel_coverage         0.000
_reflns_number_gt                27566
_reflns_number_total             38241
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp1c02197_si_002.cif
_cod_data_source_block           20201114Au23NHC_SbF6_Cu_corr_sq
_cod_database_code               1562340
_shelx_shelxl_version_number     2018/3
_oxdiff_exptl_absorpt_empirical_full_min 0.320
_oxdiff_exptl_absorpt_empirical_full_max 2.952
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              31713
_shelx_hkl_checksum              68894
_shelx_fab_checksum              1378