Biicosahedral Gold Clusters [Au25(PPh3)10(SCnH2n+1)5Cl2]2+ (n = 2-18): A Stepping Stone to Cluster-Assembled Materials
Shichibu, Y.; Negishi, Y.; Watanabe, T.; Chaki, N.K.; Kawaguchi, H.; Tsukuda, T.; Journal of Physical Chemistry C 111 (2007) 7845–; doi:10.1021/jp073101t

data_1505084
_publ_section_title
;
 Biicosahedral Gold Clusters [Au25(PPh3)10(SCnH2n+1)5Cl2]2+ (n = 2-18): A
 Stepping Stone to Cluster-Assembled Materials
;
_journal_issue                   22
_journal_name_full               'Journal of Physical Chemistry C'
_journal_page_first              7845
_journal_paper_doi               10.1021/jp073101t
_journal_volume                  111
_journal_year                    2007
_chemical_formula_moiety         'C190 H175 Au25 Cl2 F12 P10 S5 Sb2'
_chemical_formula_sum            'C190 H175 Au25 Cl2 F12 P10 S5 Sb2'
_chemical_formula_weight         8394.86
_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                89.77(2)
_cell_angle_beta                 79.83(2)
_cell_angle_gamma                89.14(2)
_cell_formula_units_Z            2
_cell_length_a                   16.530(6)
_cell_length_b                   20.372(9)
_cell_length_c                   31.649(9)
_cell_measurement_reflns_used    8802
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0222
_cell_volume                     10489(7)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.822
_diffrn_measured_fraction_theta_max 0.822
_diffrn_measurement_device_type  'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_sigmaI/netI    0.1365
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            63625
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    17.862
_exptl_absorpt_correction_T_max  0.4885
_exptl_absorpt_correction_T_min  0.2254
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    2.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             7528
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.246
_refine_diff_density_min         -4.460
_refine_diff_density_rms         0.673
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         30375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.2050
_refine_ls_R_factor_gt           0.1717
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0201P)^2^+8171.9434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3858
_refine_ls_wR_factor_ref         0.4029
_reflns_number_gt                20280
_reflns_number_total             30375
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp073101tsi20070423_015327.cif
_cod_data_source_block           au25c2_93k
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1505084