[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_4325516
_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)3, H2 Te V9 O28'
_chemical_formula_sum            'C48 H110 N3 O28 Te V9'
_chemical_formula_weight         1763.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 97.222(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0013(5)
_cell_length_b                   19.1571(10)
_cell_length_c                   28.4531(13)
_cell_measurement_temperature    150(2)
_cell_volume                     7030.5(6)
_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(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w oscillation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            83559
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.03
_diffrn_source_type              'RIGAKU R-AXIS RAPID'
_exptl_absorpt_coefficient_mu    1.624
_exptl_absorpt_correction_T_max  0.6965
_exptl_absorpt_correction_T_min  0.5627
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR (Higashi, Rigaku Co. Ltd., 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_description       prism
_exptl_crystal_F_000             3608
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.701
_refine_diff_density_min         -1.451
_refine_diff_density_rms         .099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         20460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0185P)^2^+16.7457P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                17424
_reflns_number_total             20460
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200438p_si_002_1.cif
_cod_data_source_block           ya0912-2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4325516