Crystal structure of Au25(SePh)18 nanoclusters and insights into their electronic, optical and catalytic properties.
Song, Yongbo; Zhong, Juan; Yang, Sha; Wang, Shuxin; Cao, Tiantian; Zhang, Jun; Li, Peng; Hu, Daqiao; Pei, Yong; Zhu, Manzhou; Nanoscale 6 (2014) 13977–13985; doi:10.1039/c4nr04631e

data_1518029
_publ_section_title
;
 Crystal structure of Au25(SePh)18 nanoclusters and insights into their
 electronic, optical and catalytic properties.
;
_journal_issue                   22
_journal_name_full               Nanoscale
_journal_page_first              13977
_journal_page_last               13985
_journal_paper_doi               10.1039/c4nr04631e
_journal_volume                  6
_journal_year                    2014
_chemical_formula_sum            'C125 H95 Au25 N Se19'
_chemical_formula_weight         8037.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.790(4)
_cell_angle_beta                 77.398(4)
_cell_angle_gamma                62.104(3)
_cell_formula_units_Z            1
_cell_length_a                   16.751(5)
_cell_length_b                   16.920(5)
_cell_length_c                   17.211(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4118(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_sigmaI/netI    0.1210
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30485
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    26.176
_exptl_crystal_density_diffrn    3.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3353
_refine_diff_density_max         4.885
_refine_diff_density_min         -5.022
_refine_diff_density_rms         0.818
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     750
_refine_ls_number_reflns         15111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1122P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1897
_refine_ls_wR_factor_ref         0.2208
_reflns_number_gt                9040
_reflns_number_total             15111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nr04631e2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 1518029.cif.
;
_cod_original_sg_symbol_H-M      'P -1  '
_cod_database_code               1518029