[HxTeV9O28](5-x)- (x= 1 and 2): Vanadotellurates with Decavanadate Structure
Saki Konaka; Yoshiki Ozawa; Takahiro Shonaka; Shinta Watanabe; Atsushi Yagasaki; Inorganic Chemistry 50 (2011) 6183–6188; doi:10.1021/ic200438p

data_4325517
_publ_contact_author_address
;Department of Chemistry
Kwansei Gakuin University
Sanda
669-1337
Japan
;
_publ_contact_author_email       yagasaki@kwansei.ac.jp
_publ_contact_author_name        'Atsushi Yagasaki'
_publ_section_title
;
 [HxTeV9O28](5-x)- (x= 1 and 2): Vanadotellurates with Decavanadate
 Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6183
_journal_page_last               6188
_journal_paper_doi               10.1021/ic200438p
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         '(C16 H36 N)4, H Te V9 O28, 2(C H3 C N)'
_chemical_formula_sum            'C68 H151 N6 O28 Te V9'
_chemical_formula_weight         2087.04
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_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
_audit_update_record
;
2010-12-28 # Formatted by publCIF
;
_cell_angle_alpha                74.4120(10)
_cell_angle_beta                 67.4940(10)
_cell_angle_gamma                74.160(2)
_cell_formula_units_Z            2
_cell_length_a                   16.7102(6)
_cell_length_b                   17.4680(7)
_cell_length_c                   17.9634(7)
_cell_measurement_temperature    150(2)
_cell_volume                     4579.9(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full .978
_diffrn_measured_fraction_theta_max .978
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w oscillation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            73047
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.98
_diffrn_source                   'normal-focus sealed tube'
_diffrn_source_type              'RIGAKU R-AXIS RAPID'
_exptl_absorpt_coefficient_mu    1.260
_exptl_absorpt_correction_T_max  0.8847
_exptl_absorpt_correction_T_min  0.7872
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR (Higashi, Rigaku Co. Ltd., 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       prism
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.367
_refine_diff_density_min         -1.936
_refine_diff_density_rms         .173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1025
_refine_ls_number_reflns         26212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0973P)^2^+16.5511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.2051
_reflns_number_gt                19799
_reflns_number_total             26212
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200438p_si_002_2.cif
_cod_data_source_block           ya0803
_cod_original_sg_symbol_Hall     -p_1
_cod_database_code               4325517