A Vanadium Tellurate, (NH4)2[VO2]2[TeO4(OH)2], Containing Two Edge-Shared Square-Pyramidal VO5 Groups
Gyiae Yun; Yunmi Hwang; Hoseop Yun; Junghwan Do; Allan J. Jacobson; Inorganic Chemistry 49 (2010) 229–233; doi:10.1021/ic9018025

data_4314465
_publ_section_title
;
 A Vanadium Tellurate, (NH4)2[VO2]2[TeO4(OH)2], Containing Two Edge-Shared
 Square-Pyramidal VO5 Groups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              229
_journal_page_last               233
_journal_paper_doi               10.1021/ic9018025
_journal_volume                  49
_journal_year                    2010
_chemical_formula_structural     '(N H4)2 [V O2]2 [Te O4 (OH)2]'
_chemical_formula_sum            'H10 N2 O10 Te V2'
_chemical_formula_weight         427.58
_chemical_name_systematic
; 
 Ammonium oxovanadium(V) tellurate 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.91(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.9112(18)
_cell_length_b                   15.151(3)
_cell_length_c                   15.187(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2030.9(7)
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19243
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    4.700
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         4649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0226P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0611
_reflns_number_gt                3820
_reflns_number_total             4649
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9018025_si_002.cif
_cod_data_source_block           new
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               4314465