Hybrid Polyoxovanadates: Anion-Influenced Formation of Nanoscopic Cages and Supramolecular Assemblies of Asymmetric Clusters
John M. Breen; Lei Zhang; Raphaèle Clement; Wolfgang Schmitt; Inorganic Chemistry 51 (2012) 19–21; doi:10.1021/ic202104z

data_4327883
_publ_section_title
;
 Hybrid Polyoxovanadates: Anion-Influenced Formation of Nanoscopic Cages
 and Supramolecular Assemblies of Asymmetric Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              19
_journal_page_last               21
_journal_paper_doi               10.1021/ic202104z
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C58 H48 As10 Cl2 N10 Na0 O60 V14'
_chemical_formula_weight         3378.32
_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.330(2)
_cell_angle_beta                 67.724(2)
_cell_angle_gamma                69.945(2)
_cell_formula_units_Z            1
_cell_length_a                   15.6447(12)
_cell_length_b                   16.3423(13)
_cell_length_c                   17.6625(14)
_cell_measurement_temperature    150(2)
_cell_volume                     3911.8(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
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_exptl_absorpt_coefficient_mu    2.996
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.12
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_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         2.681
_refine_diff_density_min         -1.606
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         13709
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1009
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_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1804P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
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_cod_data_source_block           a
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