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_4327884
_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            'C48 As7 N8 O42 V10'
_chemical_formula_weight         2394.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   36.752(2)
_cell_length_b                   36.752(2)
_cell_length_c                   16.2793(19)
_cell_measurement_temperature    150(2)
_cell_volume                     19043(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.2051
_diffrn_reflns_av_sigmaI/netI    0.1220
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            124874
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    2.572
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       needle
_exptl_crystal_F_000             6846
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         6217
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0763P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1510
_reflns_number_gt                3509
_reflns_number_total             6217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202104z_si_003.cif
_cod_data_source_block           a
_cod_database_code               4327884