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_4106440
_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            'C60 H47 As10 Cl2 O62 V16'
_chemical_formula_weight         3395.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.90(3)
_cell_angle_beta                 85.19(3)
_cell_angle_gamma                65.84(3)
_cell_formula_units_Z            2
_cell_length_a                   14.081(3)
_cell_length_b                   17.115(3)
_cell_length_c                   29.922(6)
_cell_measurement_temperature    150(2)
_cell_volume                     6555(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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.1493
_diffrn_reflns_av_sigmaI/netI    0.1927
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            68989
_diffrn_reflns_theta_full        25.17
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    3.705
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_description       flake
_exptl_crystal_F_000             3246
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         2.286
_refine_diff_density_min         -2.816
_refine_diff_density_rms         0.270
_refine_ls_extinction_coef       0.0056(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1379
_refine_ls_number_reflns         23249
_refine_ls_number_restraints     2508
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1580
_refine_ls_R_factor_gt           0.0937
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1081P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2135
_refine_ls_wR_factor_ref         0.2375
_reflns_number_gt                12735
_reflns_number_total             23249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2024004_si_002.cif
_cod_data_source_block           a
_cod_original_cell_volume        6555(2)
_cod_database_code               4106440