Controlling gold nanoclusters by diphospine ligands.
Chen, Jing; Zhang, Qian-Fan; Bonaccorso, Timary A.; Williard, Paul G.; Wang, Lai-Sheng; Journal of the American Chemical Society 136 (2014) 92–95; doi:10.1021/ja411061e

data_4120692
_publ_section_title
;
 Controlling gold nanoclusters by diphospine ligands.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              92
_journal_page_last               95
_journal_paper_doi               10.1021/ja411061e
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C96 H108 Au11 P6'
_chemical_formula_weight         3614.27
_chemical_name_common            lsw30jun13a
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                82.130(3)
_cell_angle_beta                 73.244(3)
_cell_angle_gamma                64.983(3)
_cell_formula_units_Z            2
_cell_length_a                   15.493(4)
_cell_length_b                   17.157(4)
_cell_length_c                   21.556(5)
_cell_measurement_temperature    123.(2)
_cell_volume                     4971(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123.(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.1215
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51286
_diffrn_reflns_theta_full        28.97
_diffrn_reflns_theta_max         28.97
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    20.185
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'metallic dark bronze'
_exptl_crystal_density_diffrn    2.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3286
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.005
_refine_diff_density_max         2.940
_refine_diff_density_min         -3.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1018
_refine_ls_number_reflns         20278
_refine_ls_number_restraints     328
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.1545
_refine_ls_R_factor_gt           0.0880
_refine_ls_shift/su_max          0.095
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0983P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2253
_refine_ls_wR_factor_ref         0.2768
_reflns_number_gt                10532
_reflns_number_total             20278
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja411061e_si_001.cif
_cod_data_source_block           I
_cod_original_cell_volume        4971.(2)
_cod_database_code               4120692
_shelx_res_checksum              57278
_shelx_hkl_checksum              42005