Li(VO~2~)~3~(TeO~3~)~2~
Johnston, Magnus G.; Harrison, William T. A.; Acta Crystallographica Section C 63 (2007) i57–i59; doi:10.1107/S010827010702954X

data_2016078
_publ_section_title
;
 Li(VO~2~)~3~(TeO~3~)~2~
;
_journal_coeditor_code           BC3051
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i57
_journal_page_last               i59
_journal_paper_doi               10.1107/S010827010702954X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Li (V O2)3 (Te O3)2'
_chemical_formula_moiety         'Li O12 Te2 V3'
_chemical_formula_sum            'Li O12 Te2 V3'
_chemical_formula_weight         606.96
_chemical_name_systematic
;
lithium tris[dioxidovanadium(V)] bis[trioxidotellurium(IV)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                92.868(4)
_cell_angle_beta                 92.743(5)
_cell_angle_gamma                105.524(4)
_cell_formula_units_Z            2
_cell_length_a                   6.2370(4)
_cell_length_b                   7.2005(5)
_cell_length_c                   10.7066(8)
_cell_measurement_reflns_used    5711
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     461.77(6)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
HKL DENZO (Otwinowski & Minor 1997), SCALEPACK and SORTAV (Blessing
1995)
;
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and ATOMS (Dowty, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3858
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    9.231
_exptl_absorpt_correction_T_max  0.769
_exptl_absorpt_correction_T_min  0.404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.710
_refine_diff_density_min         -1.934
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1730
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0498P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                1499
_reflns_number_total             1730
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc3051.cif
_cod_data_source_block           I
_cod_database_code               2016078
_cod_database_fobs_code          2016078