Synthesis and structure determination of a new au20 nanocluster protected by tripodal tetraphosphine ligands.
Chen, Jing; Zhang, Qian-Fan; Williard, Paul G.; Wang, Lai-Sheng; Inorganic chemistry 53 (2014) 3932–3934; doi:10.1021/ic500562r

data_4337950
_publ_section_title
;
 Synthesis and structure determination of a new au20 nanocluster protected
 by tripodal tetraphosphine ligands.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3932
_journal_page_last               3934
_journal_paper_doi               10.1021/ic500562r
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C174 H174 Au20 Cl4 P16'
_chemical_formula_weight         6841.77
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.123(6)
_cell_length_b                   29.011(5)
_cell_length_c                   40.956(8)
_cell_measurement_temperature    150.(2)
_cell_volume                     39356(12)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150.(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            370277
_diffrn_reflns_theta_full        28.61
_diffrn_reflns_theta_max         28.61
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    18.666
_exptl_absorpt_process_details
;
;
_exptl_crystal_density_diffrn    2.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             24848
_refine_diff_density_max         4.461
_refine_diff_density_min         -5.758
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1960
_refine_ls_number_reflns         38721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          6.612
_refine_ls_shift/su_mean         0.070
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0580P)^2^+587.5899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                27593
_reflns_number_total             38721
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic500562r_si_001.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 4337950.cif.'
_cod_original_cell_volume        39356.(13)
_cod_database_code               4337950