Synthesis and properties of an Au<sub>6</sub> cluster supported by a mixed N-heterocyclic carbene-thiolate ligand.
Salorinne, Kirsi; Man, Renee W. Y.; Lummis, Paul A.; Hazer, Maryam Sabooni Asre; Malola, Sami; Yim, Jacky C.-H.; Veinot, Alex J.; Zhou, Wenxia; Häkkinen, Hannu; Nambo, Masakazu; Crudden, Cathleen M.; Chemical communications (Cambridge, England) 56 (2020) 6102–6105; doi:10.1039/d0cc01482f

data_7126369
_publ_section_title
;
 Synthesis and properties of an Au<sub>6</sub> cluster supported by a
 mixed N-heterocyclic carbene-thiolate ligand.
;
_journal_issue                   45
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6102
_journal_page_last               6105
_journal_paper_doi               10.1039/d0cc01482f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C14 H18 Au Br N2 O S'
_chemical_formula_weight         539.24
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-02-20 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                66.9380(10)
_cell_angle_beta                 78.8370(10)
_cell_angle_gamma                79.3620(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2685(3)
_cell_length_b                   9.2937(3)
_cell_length_c                   10.4915(3)
_cell_measurement_reflns_used    9758
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.40
_cell_volume                     809.82(4)
_computing_cell_refinement
;Saint V8.38A and SADABS V2016/2 (Apex3 v2018.7-2; Bruker AXS).
 Ref. for SADABS: Krause, L.; Herbst-Irmer, R.; Sheldrick G.M.; 
 Stalke D., J. Appl. Cryst., 48 (2015), 3-10.
;
_computing_data_collection
'APEX3 software package v2018.7-2(Bruker AXS).'
_computing_data_reduction
;Saint V8.38A and SADABS V2016/2 (Apex3 v2018.7-2; Bruker AXS).
 Ref. for SADABS: Krause, L.; Herbst-Irmer, R.; Sheldrick G.M.; 
 Stalke D., J. Appl. Cryst., 48 (2015), 3-10. 
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
; SHELXT-2014/5 (Sheldrick, 2014). G. M. Sheldrick, Acta Cryst. 2015, A71,
  3-8.
;
_diffrn_ambient_temperature      180(2)
_diffrn_detector
'Bruker AXS PHOTON II Charge-Integrating Pixel Array Detector (CPAD)'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker AXS D8 Venture Duo'
_diffrn_measurement_method       'shutterless rotation images,\f and \w scans'
_diffrn_radiation_monochromator  'HELIOS multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            43744
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.539
_diffrn_reflns_theta_min         2.887
_diffrn_source
'high brilliance Incoatec I\ms microfocus tube'
_exptl_absorpt_coefficient_mu    11.676
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2016/2 (Apex3, Bruker AXS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.211
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.984
_refine_diff_density_min         -1.543
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         4943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0193
_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^)+(0.0230P)^2^+0.7809P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0497
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4636
_reflns_number_total             4943
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc01482f2.cif
_cod_data_source_block           shelxt_a
_cod_depositor_comments
'Adding full bibliography for 7126368--7126369.cif.'
_cod_database_code               7126369
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.272
_shelx_estimated_absorpt_t_max   0.382
_exptl_absorpt_special_details
;The value for <i>wR</i>~2~(<i>int</i>) was 0.1055 before and 0.0589
 after correction. 
 The ratio of minimum to maximum transmission is 0.6074.
;
_shelx_res_checksum              22915
_shelx_hkl_checksum              68410