Structural Evolution of Atomically Precise Thiolated Bimetallic [Au12+nCu32(SR)30+n](4-) (n = 0, 2, 4, 6) Nanoclusters.
Yang, Huayan; Wang, Yu; Yan, Juanzhu; Chen, Xi; Zhang, Xin; Häkkinen, Hannu; Zheng, Nanfeng; Journal of the American Chemical Society 136 (2014) 7197–7200; doi:10.1021/ja501811j

data_4121797
_publ_section_title
;
 Structural Evolution of Atomically Precise Thiolated Bimetallic
 [Au12+nCu32(SR)30+n](4-) (n = 0, 2, 4, 6) Nanoclusters.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7197
_journal_page_last               7200
_journal_paper_doi               10.1021/ja501811j
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C342 H284 Au12 Cu32 F90 P4 S30'
_chemical_formula_weight         11586.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.450(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   25.9452(10)
_cell_length_b                   23.5533(6)
_cell_length_c                   30.3915(8)
_cell_measurement_temperature    100(2)
_cell_volume                     18488.1(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0758
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            64439
_diffrn_reflns_theta_full        63.69
_diffrn_reflns_theta_max         63.69
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    13.178
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.05906
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.081
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             11124
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
SQUEEZE removed two disordered n-hexane molecules per formula unit. 
;
_refine_diff_density_max         4.982
_refine_diff_density_min         -2.078
_refine_diff_density_rms         0.354
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2110
_refine_ls_number_reflns         30423
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0956
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1924P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2476
_refine_ls_wR_factor_ref         0.2857
_reflns_number_gt                18818
_reflns_number_total             30423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja501811j_si_002.cif
_cod_data_source_block           Au12Cu32
_cod_depositor_comments
'Adding full bibliography for 4121793--4121797.cif.'
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4121797