Tetradecanuclear lanthanide-vanadium “nanochocolates”: catalytically-active cationic heteropolyoxovanadium clusters
Šimuneková, Mária; Prodius, Denis; Mereacre, Valeriu; Schwendt, Peter; Turta, Constantin; Bettinelli, Marco; Speghini, Adolfo; Lan, Yanhua; Anson, Christopher E.; Powell, Annie K.; RSC Advances 3 (2013) 6299–; doi:10.1039/c3ra40385h

data_7238963
_publ_section_title
;
 Tetradecanuclear lanthanide-vanadium &#x201C;nanochocolates&#x201D;:
 catalytically-active cationic heteropolyoxovanadium clusters
;
_journal_issue                   18
_journal_name_full               'RSC Advances'
_journal_page_first              6299
_journal_paper_doi               10.1039/c3ra40385h
_journal_volume                  3
_journal_year                    2013
_chemical_formula_moiety         'H16 Cl Dy2 O40 V12, Cl, 18(C4 H8 O)'
_chemical_formula_sum            'C72 H160 Cl2 Dy2 O58 V12'
_chemical_formula_weight         2961.18
_space_group_IT_number           141
_space_group_name_Hall           '-I 4bd 2'
_space_group_name_H-M_alt        'I 41/a m d :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :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            4
_cell_length_a                   22.833(2)
_cell_length_b                   22.833(2)
_cell_length_c                   25.201(3)
_cell_measurement_reflns_used    6757
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.64
_cell_measurement_theta_min      2.04
_cell_volume                     13138(2)
_computing_cell_refinement       'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_data_collection       'WinXpose 1.6.8 (Stoe & Cie GmbH, 2004)'
_computing_data_reduction        'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            10729
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    2.051
_exptl_absorpt_correction_T_max  0.663
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5992
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_platon_squeeze_details
;
Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13
;
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2284
_refine_ls_number_restraints     77
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1327P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1871
_refine_ls_wR_factor_ref         0.2008
_reflns_number_gt                1642
_reflns_number_total             2284
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra40385h.txt
_cod_data_source_block           m_vdybrs2
_cod_original_cell_volume        13138(3)
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               7238963