Tetrahedral Tellurate
Saki Konaka; Yoshiki Ozawa; Atsushi Yagasaki; Inorganic Chemistry 47 (2008) 1244–1245; doi:10.1021/ic701578p

data_4304126
_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
;
Tetrahedral Tellurate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1244
_journal_page_last               1245
_journal_paper_doi               10.1021/ic701578p
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         '(C2H5)4 N +)2, Te O4 2-, 2(H2 O)'
_chemical_formula_sum            'C16 H44 N2 O6 Te'
_chemical_formula_weight         488.13
_chemical_name_common
'bis(tetraethylammonium) tetraoxotelluate dihydrate'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2b 2c'
_symmetry_space_group_name_H-M   'P c c b'
_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                   8.08173(9)
_cell_length_b                   13.7734(12)
_cell_length_c                   20.1593(18)
_cell_measurement_temperature    110(2)
_cell_volume                     2244.0(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, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20599
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    1.356
_exptl_absorpt_correction_T_max  0.8763
_exptl_absorpt_correction_T_min  0.6131
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR (Higashi, Rigaku Co.Ltd., 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1016
_exptl_crystal_preparation       'dimethyl sulfoxide/t-butyl methyl ether'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.453
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0514P)^2^+10.9535P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1270
_reflns_number_gt                2206
_reflns_number_total             2584
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701578p-file007.cif
_cod_data_source_block           ya0608
_cod_original_cell_volume        2244.0(4)
_cod_database_code               4304126