From Platonic Templates to Archimedean Solids: Successive Construction of Nanoscopic {V16As8}, {V16As10}, {V20As8}, and {V24As8} Polyoxovanadate Cages
Lei Zhang; Wolfgang Schmitt; Journal of the American Chemical Society 133 (2011) 11240–11248; doi:10.1021/ja2024004

data_4106439
_publ_section_title
;
 From Platonic Templates to Archimedean Solids: Successive Construction of
 Nanoscopic {V16As8}, {V16As10}, {V20As8}, and {V24As8} Polyoxovanadate
 Cages
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11240
_journal_page_last               11248
_journal_paper_doi               10.1021/ja2024004
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C84 H84 As10 Br2 N8 O60 V16'
_chemical_formula_weight         3889.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 126.43(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.151(3)
_cell_length_b                   17.537(3)
_cell_length_c                   26.583(8)
_cell_measurement_temperature    150(2)
_cell_volume                     6433(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1258
_diffrn_reflns_av_sigmaI/netI    0.0879
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            67078
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    4.369
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.008
_exptl_crystal_description       flake
_exptl_crystal_F_000             3783
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.956
_refine_diff_density_min         -5.232
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         11398
_refine_ls_number_restraints     1635
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.0928
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0699P)^2^+216.2751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1911
_refine_ls_wR_factor_ref         0.2069
_reflns_number_gt                8482
_reflns_number_total             11398
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2024004_si_001.cif
_cod_data_source_block           a
_cod_original_cell_volume        6433(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4106439