N-heterocyclic carbene-functionalized magic-number gold nanoclusters
Mina R. Narouz; Kimberly M. Osten; Phillip J. Unsworth; Renee W. Y. Man; Kirsi Salorinne; Shinjiro Takano; Ryohei Tomihara; Sami Kaappa; Sami Malola; Cao-Thang Dinh; J. Daniel Padmos; Kennedy Ayoo; Patrick J. Garrett; Masakazu Nambo; J. Hugh Horton; Edward H. Sargent; Hannu Hakkinen; Tatsuya Tsukuda; Cathleen M. Crudden; Nature Chemistry 11 (2019) 419–425; doi:10.1038/s41557-019-0246-5

data_1551160
_publ_section_title
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 N-heterocyclic carbene-functionalized magic-number gold nanoclusters
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_journal_name_full               'Nature Chemistry'
_journal_page_first              419
_journal_page_last               425
_journal_paper_doi               10.1038/s41557-019-0246-5
_journal_volume                  11
_journal_year                    2019
_chemical_formula_sum            'C142 H129 Au11 Cl9 N2 P7'
_chemical_formula_weight         4565.94
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                107.097(8)
_cell_angle_beta                 95.666(8)
_cell_angle_gamma                92.215(7)
_cell_formula_units_Z            2
_cell_length_a                   16.321(3)
_cell_length_b                   16.896(3)
_cell_length_c                   27.357(3)
_cell_measurement_reflns_used    20653
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      2.1
_cell_volume                     7157(2)
_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 0.993
_diffrn_measured_fraction_theta_max 0.990
_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  0.0669
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            96439
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.364
_diffrn_reflns_theta_min         2.055
_diffrn_source                   'Rotating anode'
_exptl_absorpt_coefficient_mu    11.519
_exptl_absorpt_correction_T_max  0.455
_exptl_absorpt_correction_T_min  0.317
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS(Rigaku, 1999)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.119
_exptl_crystal_description       Block
_exptl_crystal_F_000             4244
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         5.597
_refine_diff_density_min         -5.819
_refine_diff_density_rms         0.273
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1329
_refine_ls_number_reflns         25999
_refine_ls_number_restraints     974
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0679
_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^)+(0.0752P)^2^+105.7064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1727
_refine_ls_wR_factor_ref         0.1785
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22956
_reflns_number_total             25999
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            41557_2019_246_MOESM14_ESM.cif
_cod_data_source_block           shelxs_sq
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.5 from 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6524 2018-11-02 12:15:13Z antanas 
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_cod_database_code               1551160
_shelx_res_checksum              28793
_shelx_hkl_checksum              7527