Au20 Nanocluster Protected by Hemilabile Phosphines
Xian-Kai Wan; Zhi-Wei Lin; Quan-Ming Wang; Journal of the American Chemical Society 134 (2012) 14750–14752; doi:10.1021/ja307256b

data_4118605
_publ_section_title
;
 Au20 Nanocluster Protected by Hemilabile Phosphines
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14750
_journal_page_last               14752
_journal_paper_doi               10.1021/ja307256b
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C166 H158 Au20 Cl10 N20 O8 P10'
_chemical_formula_weight         7164.65
_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                118.070(3)
_cell_angle_beta                 94.307(2)
_cell_angle_gamma                110.248(3)
_cell_formula_units_Z            1
_cell_length_a                   17.5796(5)
_cell_length_b                   18.0261(5)
_cell_length_c                   18.1007(6)
_cell_measurement_temperature    173(2)
_cell_volume                     4548.1(3)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device_type  'Oxford Gemini S Ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0985
_diffrn_reflns_av_sigmaI/netI    0.1642
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50356
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.61
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    16.348
_exptl_absorpt_correction_T_max  0.2080
_exptl_absorpt_correction_T_min  0.1235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'black red'
_exptl_crystal_density_diffrn    2.616
_exptl_crystal_description       block-like
_exptl_crystal_F_000             3258
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.845
_refine_diff_density_min         -3.126
_refine_diff_density_rms         0.446
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1004
_refine_ls_number_reflns         21489
_refine_ls_number_restraints     372
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1412
_refine_ls_R_factor_gt           0.0719
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+5.2070P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1651
_reflns_number_gt                12748
_reflns_number_total             21489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja307256b_si_002.cif
_cod_data_source_block           p
_cod_original_cell_volume        4548.1(2)
_cod_database_code               4118605