AgNa(VO2F2)2: A Trioxovanadium Fluoride with Unconventional Electrochemical Properties
Martin D. Donakowski; Arno Görne; John T. Vaughey; Kenneth R. Poeppelmeier; Journal of the American Chemical Society 135 (2013) 9898–9906; doi:10.1021/ja404189t

data_4120041
_publ_contact_author_name
;
;
_publ_section_title
;
 AgNa(VO2F2)2: A Trioxovanadium Fluoride with Unconventional
 Electrochemical Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9898
_journal_page_last               9906
_journal_paper_doi               10.1021/ja404189t
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'Ag F4 O4 V2, Li'
_chemical_formula_sum            'Ag F4 Li O4 V2'
_chemical_formula_weight         356.69
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_primary     isostruc
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-04-18
_audit_creation_method
;
  Olex2 1.1
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.596(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.9951(4)
_cell_length_b                   5.6771(2)
_cell_length_c                   4.8680(2)
_cell_measurement_reflns_used    2238
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.141
_cell_measurement_theta_min      7.805
_cell_volume                     276.211(19)
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      99.97
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'CU K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2446
_diffrn_reflns_theta_full        66.75
_diffrn_reflns_theta_max         66.75
_diffrn_reflns_theta_min         7.80
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           0.64
_diffrn_source_power             0.028608
_diffrn_source_voltage           44.7
_exptl_absorpt_coefficient_mu    56.778
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.2889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
R(int) was 0.0975 before and 0.0387 after correction.
The Ratio of minimum to maximum transmission is 0.3838.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_density_diffrn    4.289
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       0.0062(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.0200
_refine_ls_R_factor_gt           0.0199
_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^)+(0.0380P)^2^+0.1939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0542
_reflns_number_gt                466
_reflns_number_total             470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja404189t_si_003.cif
_cod_data_source_block           SLVOF
_cod_database_code               4120041