Lithium dioxobis[trioxoiodato(V)]vanadate, Li[VO~2~(IO~3~)~2~]
Chen, Xue-An; Zhang, Li; Chang, Xin-An; Zang, He-Gui; Xiao, Wei-Qiang; Acta Crystallographica Section C 62 (2006) i76–i78; doi:10.1107/S0108270106027193

data_2015545
_publ_section_title
;
 Lithium dioxobis[trioxoiodato(V)]vanadate, Li[VO~2~(IO~3~)~2~]
;
_journal_coeditor_code           EM3001
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i76
_journal_page_last               i78
_journal_paper_doi               10.1107/S0108270106027193
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Li [V O2 (I O3)2]'
_chemical_formula_moiety         'I2 O8 V - , Li +'
_chemical_formula_sum            'I2 Li O8 V'
_chemical_formula_weight         439.68
_chemical_name_systematic
;
Lithium bis[iodato(V)]dioxovanadate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.28(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.994(2)
_cell_length_b                   5.2020(10)
_cell_length_c                   13.798(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290
_cell_measurement_theta_max      22.42
_cell_measurement_theta_min      20.16
_cell_volume                     631.7(3)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control Software'
_computing_data_collection
;
Rigaku/AFC Diffractometer Control Software (Rigaku Corporation, 1994)
;
_computing_data_reduction        'Rigaku/AFC Diffractometer Control Software'
_computing_molecular_graphics    'ATOMS (Dowty, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      290
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w/2\q
_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  0.0082
_diffrn_reflns_av_sigmaI/netI    0.0121
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3029
_diffrn_reflns_theta_full        34.96
_diffrn_reflns_theta_max         34.96
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        1.84
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.348
_exptl_absorpt_correction_T_max  0.313
_exptl_absorpt_correction_T_min  0.125
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(Kopfmann & Huber, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.575
_refine_diff_density_min         -2.601
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.254
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         2777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.254
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0331P)^2^+13.2592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                2681
_reflns_number_total             2777
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            em3001.cif
_cod_data_source_block           I
_cod_database_code               2015545