Synthesis and crystal structure of [tBu3SiPAg2]8: A novel Ag16-cluster featuring a remarkable symmetrical structure
Lerner, Hans-Wolfram; Margraf, Günter; Bats, Jan W.; Wagner, Matthias; Chemical Communications  (2005) 4545–4547; doi:10.1039/b507833d

data_7111488
_publ_section_title
;
 Synthesis and crystal structure of [tBu3SiPAg2]8: A novel Ag16-cluster
 featuring a remarkable symmetrical structure
;
_journal_issue                   36
_journal_name_full               'Chemical Communications'
_journal_page_first              4545
_journal_page_last               4547
_journal_paper_doi               10.1039/b507833d
_journal_year                    2005
_chemical_formula_sum            'C96 H216 Ag16 P8 Si8'
_chemical_formula_weight         3569.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   22.826(2)
_cell_length_b                   22.826(2)
_cell_length_c                   14.8258(16)
_cell_measurement_reflns_used    291
_cell_measurement_temperature    162(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     7724.6(13)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      162(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  SIEMENS_SMART_CCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1269
_diffrn_reflns_av_sigmaI/netI    0.0709
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            89397
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1200
_diffrn_standards_number         738
_exptl_absorpt_coefficient_mu    2.153
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   'empirical, SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.130
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         5037
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1586
_reflns_number_gt                3057
_reflns_number_total             5037
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b507833dsup1.cif
_cod_data_source_block           margraf33
_cod_original_cell_volume        7724.8(13)
_cod_original_sg_symbol_H-M      'P 4/nmm'
_cod_database_code               7111488