Stibine-protected Au<sub>13</sub> nanoclusters: syntheses, properties and facile conversion to GSH-protected Au<sub>25</sub> nanocluster.
Li, Ying-Zhou; Ganguly, Rakesh; Hong, Kar Yiu; Li, Yongxin; Tessensohn, Malcolm Eugene; Webster, Richard; Leong, Weng Kee; Chemical science 9 (2018) 8723–8730; doi:10.1039/c8sc03132k

data_1549954
_publ_section_title
;
 Stibine-protected Au<sub>13</sub> nanoclusters: syntheses, properties and
 facile conversion to GSH-protected Au<sub>25</sub> nanocluster.
;
_journal_issue                   46
_journal_name_full               'Chemical science'
_journal_page_first              8723
_journal_page_last               8730
_journal_paper_doi               10.1039/c8sc03132k
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C45.6 H51 Au2 Cl2 O0.9 Sb2'
_chemical_formula_weight         1321.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-28 deposited with the CCDC.
2018-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.0574(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1481(10)
_cell_length_b                   29.298(2)
_cell_length_c                   12.6050(10)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.8905
_cell_measurement_theta_min      2.3551
_cell_volume                     4475.1(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Multilayer Mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1095
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17915
_diffrn_reflns_point_group_measured_fraction_full 0.510
_diffrn_reflns_point_group_measured_fraction_max 0.508
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.580
_diffrn_reflns_theta_min         2.135
_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_exptl_absorpt_coefficient_mu    7.882
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2503
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         4.383
_refine_diff_density_min         -3.124
_refine_diff_density_rms         0.336
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.077(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     958
_refine_ls_number_reflns         17915
_refine_ls_number_restraints     1472
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0786
_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^)+(0.0931P)^2^+31.2528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1930
_refine_ls_wR_factor_ref         0.2134
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                14825
_reflns_number_total             17915
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc03132k2.cif
_cod_data_source_block           lwk600m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1549953--1549957.cif.
;
_cod_original_formula_sum        'C45.60 H51 Au2 Cl2 O0.90 Sb2'
_cod_database_code               1549954
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.451
_shelx_estimated_absorpt_t_max   0.649
_shelx_res_checksum              59589