Anisotropic Assembly of Ag52 and Ag76 Nanoclusters.
Liu, Jia-Wei; Feng, Lei; Su, Hai-Feng; Wang, Zhi; Zhao, Quan-Qin; Wang, Xing-Po; Tung, Chen-Ho; Sun, Di; Zheng, Lan-Sun; Journal of the American Chemical Society  (2018) –; doi:10.1021/jacs.7b12777

data_4127079
_publ_section_title
;
 Anisotropic Assembly of Ag52 and Ag76 Nanoclusters.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b12777
_journal_year                    2018
_chemical_formula_moiety
'C396 H368 Ag76 Mo28 O144 P16 S28, 4(C2 H3 N), 8(C H3 O)'
_chemical_formula_sum            'C412 H404 Ag76 Mo28 N4 O152 P16 S28'
_chemical_formula_weight         20121.01
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   25.2700(12)
_cell_length_b                   25.2700(12)
_cell_length_c                   54.323(3)
_cell_measurement_reflns_used    9715
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.229
_cell_measurement_theta_min      2.201
_cell_volume                     34689(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            104981
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.883
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.751
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_description       block
_exptl_crystal_F_000             19112
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.491
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
 Flack x determined using 12789 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.021(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1526
_refine_ls_number_reflns         30489
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0341P)^2^+71.0595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0668
_reflns_Friedel_coverage         0.976
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                27782
_reflns_number_total             30489
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b12777_si_002.cif
_cod_data_source_block           SD-Ag24
_cod_original_cell_volume        34689(4)
_cod_database_code               4127079
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              57914
_shelx_hkl_checksum              53204
_shelx_fab_checksum              37238