Robust, Highly Luminescent Au<sub>13</sub> Superatoms Protected by N-Heterocyclic Carbenes.
Narouz, Mina R.; Takano, Shinjiro; Lummis, Paul A.; Levchenko, Tetyana I.; Nazemi, Ali; Kaappa, Sami; Malola, Sami; Yousefalizadeh, Goonay; Calhoun, Larry A.; Stamplecoskie, Kevin G.; Häkkinen, Hannu; Tsukuda, Tatsuya; Crudden, Cathleen M.; Journal of the American Chemical Society 141 (2019) 14997–15002; doi:10.1021/jacs.9b07854

data_4129016
_publ_section_title
;
 Robust, Highly Luminescent Au<sub>13</sub> Superatoms Protected by
 N-Heterocyclic Carbenes.
;
_journal_issue                   38
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14997
_journal_page_last               15002
_journal_paper_doi               10.1021/jacs.9b07854
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C189 H162 Au13 Cl3 F12 N18 P2'
_chemical_formula_weight         5642.21
_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                93.223(5)
_cell_angle_beta                 100.749(5)
_cell_angle_gamma                90.782(3)
_cell_formula_units_Z            2
_cell_length_a                   17.019(3)
_cell_length_b                   19.261(3)
_cell_length_c                   28.579(4)
_cell_measurement_reflns_used    27532
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      2.5
_cell_volume                     9187(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku AFC11 with Saturn724+'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            147850
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.369
_diffrn_reflns_theta_min         2.496
_diffrn_source                   'Rotating anode'
_exptl_absorpt_coefficient_mu    10.463
_exptl_absorpt_correction_T_max  0.677
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.040
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5276
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         4.089
_refine_diff_density_min         -2.362
_refine_diff_density_rms         0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1740
_refine_ls_number_reflns         33659
_refine_ls_number_restraints     3107
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0882P)^2^+84.7554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2000
_refine_ls_wR_factor_ref         0.2134
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26873
_reflns_number_total             33659
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b07854_si_002.cif
_cod_data_source_block           shelxs_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4129016
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.572
_shelx_estimated_absorpt_t_max   0.744
_shelx_res_checksum              72973
_shelx_hkl_checksum              13594
_shelx_fab_checksum              21640