Crystal structure of ammonium divanadium(IV,V) tellurium(IV) heptaoxide
Harrison, William T. A.; Johnston, Magnus G.; Acta Crystallographica Section E 70 (2014) 27–30; doi:10.1107/S1600536814011015

data_2239744
_publ_section_title
;
 Crystal structure of ammonium divanadium(IV,V) tellurium(IV) heptaoxide
;
_journal_coeditor_code           WM0003
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              27
_journal_page_last               30
_journal_paper_doi               10.1107/S1600536814011015
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '(N H4) (V O2)2 (Te O3)'
_chemical_formula_structural     '(N H4) 2(V O2) (Te O3)'
_chemical_formula_sum            'H4 N O7 Te V2'
_chemical_formula_weight         359.52
_chemical_name_systematic
;
Ammonium divanadium(IV,V) tellurium(IV) heptaoxide
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   notdet
_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                   18.945(2)
_cell_length_b                   7.0277(8)
_cell_length_c                   5.4402(6)
_cell_measurement_reflns_used    5060
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.5
_cell_measurement_theta_min      2.2
_cell_volume                     724.31(14)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and ATOMS (Dowty, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_diffrn_measurement_method       \w
_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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            7528
_diffrn_reflns_theta_full        32.52
_diffrn_reflns_theta_max         32.52
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    6.522
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2000)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    3.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.990
_refine_diff_density_min         -1.131
_refine_ls_abs_structure_details 'Flack (1983), 1201 Friedel pairs'
_refine_ls_abs_structure_Flack   0.50(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2368
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0318P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                1595
_reflns_number_total             2368
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm0003sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        724.29(14)
_cod_database_code               2239744
_cod_database_fobs_code          2239744